Results of MLbenchmark

hit 'Export CSV' to export all data in CSV format (with headers);
checkboxes determin whether a column will appear or not in the table below (if none is checked, all'll be displayed);
values in the menus are multiselectable (by ctrl or shift), and the logical operator between menus is AND;
or input custom conditions (e.g. molecule='toluene' AND ermse<1 ORDER BY ermse ASC);
records can be sorted by the column you choosed in ascent or descent manner;


Export

Benchmark Results

display?

values
(multiselectable)


id time_submit molecule dataset model energy gradient ntrain nsubtrain nvalidate ntest ermse frmse sd_ermse sd_frmse n_repeat time_train time_pred machine list_of_ermse list_of_frmse
sort by             





SELECT * FROM results ORDER BY id ;
475 record(s)
idtime_submitmoleculedatasetmodelenergygradientntrainnsubtrainnvalidatentestermsefrmsesd_ermsesd_frmsen_repeattime_traintime_predmachinelist_of_ermselist_of_frmse
12021-09-27 06:11:37aspirinMD17DPMDtf1000800200200006.1945700.1843552005:06:0008:35:00GPU (Tesla V100-SXM2-32GB)6.4575213925574,6.2747789535909,6.3131353267574,6.581073420065,6.2628841937754,6.0802822646013,6.1517571452489,6.1165037174069,6.1503099030958,6.4592414592184,6.3055240975208,6.0102924092971,6.1134186455156,6.4204602866627,6.0887381302111,5.9863849733364,6.092688866118,5.9349881895242,5.9262173325655,6.1652061437452
22021-09-27 06:11:37aspirinMD17DPMDtf1000080002000200005.6782720.0950101005:52:0008:05:00GPU (Tesla V100-SXM2-32GB)5.6248122048533,5.5377215939743,5.681929619945,5.5806220922055,5.7786289838237,5.7817070124116,5.566483913424,5.705418979113,5.7424381821262,5.782958318114
32021-09-27 06:11:37aspirinMD17DPMDtf500004000010000200005.6436600.067576354:58:0007:55:00GPU (Tesla V100-SXM2-32GB)5.5681543768667,5.6643653814172,5.6984609859899
42021-09-27 06:11:37azobenzeneMD17DPMDtf1000800200200004.3344030.1036162005:43:0010:49:00GPU (Tesla V100-SXM2-32GB)4.1710579562348,4.4259000835904,4.5502392441422,4.2290961177746,4.2835242251086,4.3380733833698,4.3399743296083,4.3202319701809,4.3766544733792,4.5013125803114,4.1578213963268,4.3189856457907,4.3266804246122,4.4022931052055,4.4531980519077,4.3285423154775,4.1938166979564,4.2992099090683,4.3971423509253,4.2743090596144
52021-09-27 06:11:37azobenzeneMD17DPMDtf1000080002000200002.8886490.3389111006:27:0010:13:00GPU (Tesla V100-SXM2-32GB)2.6567705675654,2.5425640799233,2.9304712315925,3.7768317752714,2.9214742373698,2.938332734279,2.6896588993674,2.748065416204,2.874066856947,2.8082502623201
62021-09-27 06:11:37azobenzeneMD17DPMDtf500004000010000200002.6704330.026398313:01:0009:59:00GPU (Tesla V100-SXM2-32GB)2.6409533239154,2.6784607219347,2.6918851989919
72021-09-27 06:11:37benzeneMD17DPMDtf1000800200200000.6685820.0435152008:56:0004:22:00GPU (Tesla V100-SXM2-32GB)0.6157055254724,0.6257985074574,0.6517303454104,0.6467907013915,0.6543836506526,0.6640072021609,0.6611277315544,0.6698609384275,0.6845139532939,0.6278314445695,0.6674891246905,0.6833344192971,0.6985271282044,0.8080758780729,0.6843682880496,0.6173411626826,0.6544653270604,0.7223626269348,0.636527007209,0.6974044989328
82021-09-27 06:11:37benzeneMD17DPMDtf1000080002000200000.3825690.0657871006:45:0004:05:00GPU (Tesla V100-SXM2-32GB)0.3656789090955,0.3102469693817,0.352333451806,0.3597154064169,0.3260629781701,0.3465448571798,0.3472258044949,0.5080016547615,0.4499010141307,0.4599790320097
92021-09-27 06:11:37benzeneMD17DPMDtf500004000010000200000.4642270.170812317:47:0004:00:00GPU (Tesla V100-SXM2-32GB)0.3533828130724,0.6609350642116,0.3783620283743
102021-09-27 06:11:37ethanolMD17DPMDtf1008020200004.4459980.132470300:34:0001:39:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.5931347467764,4.4086423986755,4.3362157477346
112021-09-27 06:11:37ethanolMD17DPMDtf25020050200003.6687520.113256303:03:0001:35:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.6990433188101,3.7637823940805,3.5434307786472
122021-09-27 06:11:37ethanolMD17DPMDtf500400100200002.9612140.140676304:03:0001:35:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.8957798234917,3.1226886323338,2.8651734741273
132021-09-27 06:11:37ethanolMD17DPMDtf1000800200200002.4035530.020360307:47:0001:41:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.4267145446549,2.3954635306287,2.388481214743
142021-09-27 06:11:37ethanolMD17DPMDtf25002000500200001.7701960.040205313:22:0001:34:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.8119440506638,1.7669079433888,1.731736663629
152021-09-27 06:11:37ethanolMD17DPMDtf500040001000200001.3240560.017020324:18:0001:37:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.3050117271011,1.3293769167747,1.3377807003564
162021-09-27 06:11:37ethanolMD17DPMDtf1000080002000200000.9980940.036872340:53:0001:37:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.0071455428413,1.0295977912951,0.9575400782691
172021-09-27 06:11:37ethanolMD17DPMDtf25000200005000200000.6753620.002351325:10:0001:39:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.6738795406795,0.6741323538164,0.6780727811433
182021-09-27 06:11:37ethanolMD17DPMDtf500004000010000200000.5224010.010237338:24:0001:33:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.510808509078,0.5302001246744,0.5261937851644
192021-09-27 06:11:37malonaldehydeMD17DPMDtf1000800200200002.5573460.1015922009:27:0003:34:00GPU (Tesla V100-SXM2-32GB)2.5522737620009,2.6223870407933,2.5902891367552,2.602842878975,2.4892053808431,2.6168731474194,2.4777521838424,2.3660743558059,2.4961493677066,2.611215051299,2.6540144669778,2.4947760357224,2.6580752220841,2.3777670286486,2.681788178533,2.7078789849638,2.6089905815897,2.5152897825307,2.6310407748177,2.3922287920111
202021-09-27 06:11:37malonaldehydeMD17DPMDtf1000080002000200001.6064070.0690621007:40:0003:29:00GPU (Tesla V100-SXM2-32GB)1.6195206035924,1.6922204859606,1.6992255704294,1.6136414185098,1.5146033236594,1.6582207122742,1.506100702973,1.5601027751693,1.6410067706582,1.5594308124523
212021-09-27 06:11:37malonaldehydeMD17DPMDtf500004000010000200001.8726670.491669312:51:0003:29:00GPU (Tesla V100-SXM2-32GB)2.4390680060028,1.6230895640578,1.5558426875652
222021-09-27 06:11:37naphthaleneMD17DPMDtf1000800200200003.5218810.1256082008:37:0007:04:00GPU (Tesla V100-SXM2-32GB)3.4497077815078,3.6415551950422,3.4215593851783,3.4624933510101,3.398200553891,3.5176921636031,3.5872144432323,3.4367743976168,3.484119541311,3.8356261078063,3.5231238272657,3.3127118261262,3.7218930092938,3.4293597600946,3.4169693496144,3.661536968938,3.441612766291,3.6216268140726,3.5489226297472,3.5249240535284
232021-09-27 06:11:37naphthaleneMD17DPMDtf1000080002000200002.1202740.0710771007:08:0006:36:00GPU (Tesla V100-SXM2-32GB)2.0715624821955,2.1044139732125,2.2271175148287,2.109086386018,2.147510808183,2.141572939903,1.9872145907341,2.2254531970195,2.0951841772108,2.0936246692407
242021-09-27 06:11:37naphthaleneMD17DPMDtf500004000010000200002.4453130.355022333:11:0006:34:00GPU (Tesla V100-SXM2-32GB)2.1161672173683,2.3982543667963,2.8215173510847
252021-09-27 06:11:37paracetamolMD17DPMDtf1000800200200006.0743390.1592812008:49:0007:56:00GPU (Tesla V100-SXM2-32GB)6.2165775212745,6.2803246112882,6.1182923028851,6.119213792072,6.3519561680163,6.1340509430077,6.1331411229654,5.8777826471437,5.8774563153937,5.9705074108105,6.0815419766748,6.17847059136,6.0343663877523,6.0529787610297,5.7844677143498,6.3550006212448,6.0871666498159,6.0286703755828,5.8474546059677,5.9573616629919
262021-09-27 06:11:37paracetamolMD17DPMDtf1000080002000200005.3227320.1472761008:13:0007:32:00GPU (Tesla V100-SXM2-32GB)5.2357150603304,5.0870556606924,5.4290082500392,5.46521931162,5.3159212113508,5.356382917563,5.5618617890375,5.3655279280226,5.1255280083118,5.285103502611
272021-09-27 06:11:37paracetamolMD17DPMDtf500004000010000200005.2568890.207348335:51:0007:16:00GPU (Tesla V100-SXM2-32GB)5.4323503342472,5.3102375101836,5.0280797748175
282021-09-27 06:11:37salicylicMD17DPMDtf1000800200200004.7702220.1367762008:45:0006:10:00GPU (Tesla V100-SXM2-32GB)4.5139418180759,4.7465555597679,4.8997978936273,4.5865619223156,4.6837532606259,4.523557925422,4.9028471224583,4.9316843482253,4.9358494357796,4.8021434529797,4.8153947050869,4.8597345763828,4.7639768539056,4.6417701697737,4.6141518379321,4.9156834606671,4.8234735108601,4.8676337753424,4.8691724465501,4.7067534863781
292021-09-27 06:11:37salicylicMD17DPMDtf1000080002000200004.0756290.1681551007:58:0005:51:00GPU (Tesla V100-SXM2-32GB)4.0884895193651,4.0055270071316,4.5186415901217,4.0343071155996,3.8727603907052,3.9916539484491,4.0612961565376,4.0271778640702,4.0964456639542,4.0599871570902
302021-09-27 06:11:37salicylicMD17DPMDtf500004000010000200003.9741150.121602328:22:0005:52:00GPU (Tesla V100-SXM2-32GB)3.8340664825016,4.052905882832,4.0353729122368
312021-09-27 06:11:37tolueneMD17DPMDtf1000800200200003.6822330.1497882009:07:0005:34:00GPU (Tesla V100-SXM2-32GB)3.6731900283265,3.734929539024,3.8014585897988,3.7499014891061,3.8012194283391,3.5093516284774,3.6264720623055,3.5334570563588,3.6285226509081,3.8049938807357,3.5563314226634,3.9461656129188,3.8454665607286,3.5171375602474,3.8786793258392,3.6247212518573,3.8504861082006,3.480740490506,3.6571801560944,3.4242643105605
322021-09-27 06:11:37tolueneMD17DPMDtf1000080002000200002.8838660.3539721007:38:0005:25:00GPU (Tesla V100-SXM2-32GB)2.6863354632418,2.7164571406192,2.4411772038174,2.5865702268355,2.868326996629,2.730524716136,2.7458501933097,3.1605424961717,3.5309200106221,3.371955304281
332021-09-27 06:11:37tolueneMD17DPMDtf500004000010000200002.9136860.099507326:07:0005:16:00GPU (Tesla V100-SXM2-32GB)2.7994045080657,2.960517731471,2.9811368978114
342021-09-27 06:11:37uracilMD17DPMDtf1000800200200003.5542400.1083392008:59:0004:39:00GPU (Tesla V100-SXM2-32GB)3.4553466555778,3.4210948470919,3.7271336297512,3.671398207139,3.4873438383716,3.5681149212806,3.4637438126505,3.4947937218372,3.5913280538124,3.5198803618145,3.6460466141556,3.4629075661024,3.6525152056047,3.3108843287408,3.6516902499768,3.6087383378688,3.5723231759821,3.679190132372,3.453090117089,3.6472334760929
352021-09-27 06:11:37uracilMD17DPMDtf1000080002000200002.6512710.3387721007:28:0004:33:00GPU (Tesla V100-SXM2-32GB)2.4743583140449,2.5961805011485,2.5587087365968,2.4245552916639,3.5944781163136,2.6371248665765,2.5985542731283,2.4760034690297,2.5314195495372,2.6213291334891
362021-09-27 06:11:37uracilMD17DPMDtf500004000010000200002.7970630.468649318:56:0004:35:00GPU (Tesla V100-SXM2-32GB)2.518217371078,2.5348439087109,3.3381262300618
372021-09-27 06:11:37aspirinMD17PhysNettf1000800200200005.5911750.6452742016:55:0003:39:00GPU (Tesla V100-SXM2-32GB)5.9367054068327,5.9520753719806,6.0210146438446,4.417352658657,4.5551557222174,5.9453051121302,5.9786854479419,5.9539761962467,5.9373216088621,4.5289240914358,5.9811431139221,5.9311284904211,5.9277174766466,5.9484778419466,4.5064082600757,5.944647590306,4.5088241206774,5.9364671101255,5.9176222078911,5.9945401694064
382021-09-27 06:11:37aspirinMD17PhysNettf1000080002000200002.6112520.0964661000:17:0003:30:00GPU (Tesla V100-SXM2-32GB)2.5724567635219,2.7520558500969,2.608088549928,2.4875027005595,2.5755008940477,2.7312702385543,2.4496553198578,2.6800381316447,2.6257093191005,2.6302425234535
392021-09-27 06:11:37aspirinMD17PhysNettf500004000010000200001.1021990.037972327:07:0003:35:00GPU (Tesla V100-SXM2-32GB)1.0587600095716,1.1290771995221,1.1187610878595
402021-09-27 06:11:37azobenzeneMD17PhysNettf1000800200200005.8699170.9041272019:52:0003:29:00GPU (Tesla V100-SXM2-32GB)6.4479865307348,4.4522672339679,6.461399153635,6.4227017155487,4.5701394101384,6.4666179050209,6.5617476373576,6.4035844463288,4.584622554347,4.5046236171844,6.4150484011766,6.4022247403203,6.3612539304041,4.482473191967,6.6072489580955,6.4274582572059,6.4072252720864,4.5669945008024,6.4366905033337,6.4160290697204
412021-09-27 06:11:37azobenzeneMD17PhysNettf1000080002000200002.3374520.1227441056:56:0003:33:00GPU (Tesla V100-SXM2-32GB)2.1624567759314,2.3857092456586,2.3168858793757,2.5127100488064,2.347158617608,2.186163103143,2.3114772147466,2.2387613515572,2.52629638369,2.3869056858758
422021-09-27 06:11:37azobenzeneMD17PhysNettf500004000010000200001.1098300.051892358:45:0003:28:00GPU (Tesla V100-SXM2-32GB)1.12665365787,1.0516140169393,1.1512235807013
432021-09-27 06:11:37benzeneMD17PhysNettf1000800200200002.0096550.4870572022:33:0003:18:00GPU (Tesla V100-SXM2-32GB)2.3545773045367,2.3858241294486,2.3756910008422,2.345993630557,1.4212917498518,2.3836328483514,2.3707613359804,1.3751683994333,2.3706705866752,1.3461932026257,2.3448261985311,2.3152014238737,2.3456101435266,1.2928206711178,2.3483714636174,2.3627073183563,1.34950951892,1.3788905737361,2.3430544202007,1.3823120392537
442021-09-27 06:11:37benzeneMD17PhysNettf1000080002000200000.5917490.0613231005:16:0003:12:00GPU (Tesla V100-SXM2-32GB)0.4940133221704,0.511522721097,0.6904596197575,0.5796275917481,0.5850040148164,0.6486210576082,0.6237261294459,0.5543528384481,0.6393210241836,0.5908451247229
452021-09-27 06:11:37benzeneMD17PhysNettf500004000010000200000.2656030.027624304:18:0003:12:00GPU (Tesla V100-SXM2-32GB)0.2942484922456,0.2391285546058,0.2634308108467
462021-09-27 06:11:37ethanolMD17PhysNettf1008020200003.8625120.548030311:54:0005:13:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.2297230697926,4.1834713237637,4.1743415527734
472021-09-27 06:11:37ethanolMD17PhysNettf25020050200002.7227470.212558324:42:0004:51:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.8598446391966,2.4778920811395,2.8305050979522
482021-09-27 06:11:37ethanolMD17PhysNettf500400100200002.1509490.005672330:10:0004:48:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.149292610869,2.146289732809,2.1572653563445
492021-09-27 06:11:37ethanolMD17PhysNettf1000800200200001.4009870.115040340:08:0005:04:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.4628613696128,1.4718492205918,1.2682518392988
502021-09-27 06:11:37ethanolMD17PhysNettf25002000500200000.7812590.047472302:29:0004:54:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.8138738128007,0.7267974416468,0.8031068991963
512021-09-27 06:11:37ethanolMD17PhysNettf500040001000200000.5433030.102424336:56:0005:04:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.5791864308976,0.4277657703968,0.6229572669575
522021-09-27 06:11:37ethanolMD17PhysNettf1000080002000200000.3733240.049971302:33:0005:01:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.3160304417579,0.3960373097097,0.4079039211487
532021-09-27 06:11:37ethanolMD17PhysNettf25000200005000200000.2359810.016579308:57:0004:58:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2267136070101,0.2261089880953,0.2551215536542
542021-09-27 06:11:37ethanolMD17PhysNettf500004000010000200000.158681150:49:0004:55:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.158680937
552021-09-27 06:11:37malonaldehydeMD17PhysNettf1000800200200002.1881820.1465132030:42:0003:11:00GPU (Tesla V100-SXM2-32GB)2.2710789863177,2.0436403852857,2.2364048484255,1.9653043947379,2.432707739061,2.3892809944807,2.1690029517904,2.3783035053281,2.2315384928771,2.0098349479601,2.2713620279115,1.8803133351263,2.3171689968014,2.2341266082098,2.017715497209,2.2156317173057,2.1149182014592,2.1916415712936,2.1663044903378,2.2273661455243
562021-09-27 06:11:37malonaldehydeMD17PhysNettf1000080002000200000.8052710.0443031045:12:0003:12:00GPU (Tesla V100-SXM2-32GB)0.8336049471445,0.8494689556872,0.7755135824595,0.7927213367956,0.7709620689241,0.8074673979453,0.7871917770858,0.7289958998904,0.822507450533,0.8842755878682
572021-09-27 06:11:37benzeneMD17ANItf500004000010000200000.0717730.001341342:28:0000:04:00GPU (Tesla V100-SXM2-32GB)0.0732756465968,0.0713433709948,0.0706988805622
582021-09-27 06:11:37malonaldehydeMD17PhysNettf500004000010000200000.2631700.006881322:27:0003:19:00GPU (Tesla V100-SXM2-32GB)0.2552711261479,0.2663752018688,0.2678647896368
592021-09-27 06:11:37naphthaleneMD17PhysNettf1000800200200005.2859920.6479642014:43:0003:36:00GPU (Tesla V100-SXM2-32GB)5.5960918580726,5.6266429794025,5.6154012912793,5.5701425347739,5.544894993826,5.5906470287359,5.5946186400709,5.615108078195,5.6514814543342,5.5959516610802,4.0676475961619,5.6341250112944,5.5308734870794,5.6788400116233,3.9926989316734,5.5778177015779,4.1277360485375,5.540536181365,3.9195994853588,5.6489932289086
602021-09-27 06:11:37naphthaleneMD17PhysNettf1000080002000200001.6701770.1914801053:15:0003:31:00GPU (Tesla V100-SXM2-32GB)1.791651481308,1.9381456466629,1.8207644153002,1.5379413336683,1.370840154549,1.817978115132,1.3790070028691,1.6564027069505,1.747684679352,1.6413579176557
612021-09-27 06:11:37naphthaleneMD17PhysNettf500004000010000200000.9034860.030140350:57:0003:32:00GPU (Tesla V100-SXM2-32GB)0.9362765788334,0.8971895474096,0.8769920754734
622021-09-27 06:11:37paracetamolMD17PhysNettf1000800200200005.3693900.7941022016:59:0003:35:00GPU (Tesla V100-SXM2-32GB)5.9457487335312,4.4761860570293,4.5909346969418,5.9522563190284,5.9123059945221,5.9692132137962,5.9111494709366,4.5157648041249,5.983467549629,5.9085535539327,4.2107057600368,5.9397620062362,5.9297305401664,5.8952670570294,4.1811900856332,4.0513174387095,4.2544828033893,5.9492161654258,5.9033171734266,5.9072366708549
632021-09-27 06:11:37paracetamolMD17PhysNettf1000080002000200002.3134140.0625841052:10:0003:38:00GPU (Tesla V100-SXM2-32GB)2.2792800286222,2.3410157814108,2.2565249213658,2.2422546892725,2.4115832947206,2.3011090986186,2.3324914789447,2.2605924625566,2.4205292916419,2.2887628176776
642021-09-27 06:11:37paracetamolMD17PhysNettf500004000010000200001.0733140.046893320:24:0003:25:00GPU (Tesla V100-SXM2-32GB)1.0784556522578,1.117424364181,1.024061258572
652021-09-27 06:11:37salicylicMD17PhysNettf1000800200200004.9744530.6704672017:02:0003:12:00GPU (Tesla V100-SXM2-32GB)5.4846960907091,5.4725262459157,5.4337240496569,5.5316727183967,4.1002575037986,3.6818766628445,5.4041074063191,3.9718570917942,5.427821806199,5.4845627881147,4.2183689687936,4.2803796249096,5.4404384875053,5.3917495780651,5.3819228257901,5.4554397425324,5.4202177471317,4.3292067485649,5.4580014536568,4.1202306998256
662021-09-27 06:11:37salicylicMD17PhysNettf1000080002000200001.8935070.1416831047:22:0003:09:00GPU (Tesla V100-SXM2-32GB)2.0050228921745,1.8642254447609,2.0559071359092,1.6588982446046,1.8585112728443,1.8530448028603,2.1152982488747,1.7352278543698,1.9609905315593,1.8279483353829
672021-09-27 06:11:37salicylicMD17PhysNettf500004000010000200000.9795790.031224344:16:0003:06:00GPU (Tesla V100-SXM2-32GB)0.9903021185444,0.944406623301,1.0040288514705
682021-09-27 06:11:37tolueneMD17PhysNettf1000800200200004.7042390.7639812016:53:0003:41:00GPU (Tesla V100-SXM2-32GB)5.0729783198574,5.2525371896263,5.1198488065703,5.1512308013311,3.5394364236529,3.1266835977732,5.0748627232447,5.1160237473583,5.1096152272951,5.1049760634592,5.1180721886575,5.0823515489985,5.1591230520768,5.1172080492493,3.2473652375051,5.1063063903336,3.6800124867116,3.5514504248355,5.1473901492492,5.2073077850335
692021-09-27 06:11:37tolueneMD17PhysNettf1000080002000200001.3341020.2352331050:25:0003:32:00GPU (Tesla V100-SXM2-32GB)1.2386686138241,1.7185113133641,1.365100024614,1.788974736905,1.2070597672412,1.2968293769044,1.1398160384175,1.2663792975341,1.2394157261419,1.0802612436648
702021-09-27 06:11:37tolueneMD17PhysNettf500004000010000200000.5304730.016561332:52:0003:29:00GPU (Tesla V100-SXM2-32GB)0.5331000808027,0.5455633290876,0.512755533229
712021-09-27 06:11:37uracilMD17PhysNettf1000800200200003.9048251.0967222018:19:0003:15:00GPU (Tesla V100-SXM2-32GB)4.9222639392719,2.4227859864595,4.9240181319442,4.9290326115179,3.2627648554187,4.9356669167449,4.9762181643448,4.9400106938755,2.7856634583333,3.4384748877294,4.9362679438314,3.4309913620159,2.4034555169799,4.9544381963426,2.7090640028196,4.9253347308847,4.9336085206016,3.1341210170601,2.4725705823574,2.6597464527302
722021-09-27 06:11:37uracilMD17PhysNettf1000080002000200001.0381060.1062981051:54:0003:13:00GPU (Tesla V100-SXM2-32GB)0.9350718909811,1.1890116279002,1.0435768752014,1.1038883871867,1.0881925565785,1.1757009109903,0.904109132498,1.0275360263551,0.8818907654695,1.0320829218931
732021-09-27 06:11:37uracilMD17PhysNettf500004000010000200000.4050040.023139350:09:0003:14:00GPU (Tesla V100-SXM2-32GB)0.4092984505172,0.4256945899007,0.3800188389932
742021-09-27 06:11:37aspirinMD17ANItf1000800200200003.3437960.1152002014:11:0000:08:00GPU (Tesla V100-SXM2-32GB)3.2799152916519,3.3115654459138,3.261770970787,3.3205180007401,3.3047807875577,3.3208274444391,3.2549737068609,3.6121679549978,3.3284862162013,3.2723936621764,3.3020785762112,3.4049953914082,3.4744053296136,3.2090267376873,3.5755675085812,3.1674464166343,3.4696436843588,3.3743854596542,3.2500456584424,3.3809302636039
752021-09-27 06:11:37aspirinMD17ANItf1000080002000200000.7454490.0258561054:59:0000:05:00GPU (Tesla V100-SXM2-32GB)0.7627807138122,0.7398285121345,0.7010356199664,0.7641253266946,0.7642969570473,0.7640618013656,0.7015825094384,0.7362105177081,0.7705819177519,0.7499877974128
762021-09-27 06:11:37aspirinMD17ANItf500004000010000200000.2506550.004498337:07:0000:06:00GPU (Tesla V100-SXM2-32GB)0.2459811849056,0.2510316333752,0.2549527044628
772021-09-27 06:11:37azobenzeneMD17ANItf1000800200200001.9049160.1701322015:51:0000:06:00GPU (Tesla V100-SXM2-32GB)1.9984299196071,1.5575249300222,2.1864736538068,1.7228565248979,1.9477820130193,2.1317352204641,2.1407241178584,1.8691661532151,1.9097163300586,2.0016948440642,2.0236911786096,2.021996147193,1.8838054604909,1.6094256661874,1.7447524880216,1.9533181436934,1.7619924661605,1.8261640729607,1.8077636473343,1.999311243509
782021-09-27 06:11:37azobenzeneMD17ANItf1000080002000200000.6403890.0208671047:08:0000:07:00GPU (Tesla V100-SXM2-32GB)0.647906553588,0.6146187924416,0.609531574558,0.6788007281954,0.6267418928153,0.6514600169453,0.6394481997661,0.6333828633312,0.6413384127087,0.6606649094499
792021-09-27 06:11:37azobenzeneMD17ANItf500004000010000200000.2875700.021779344:05:0000:10:00GPU (Tesla V100-SXM2-32GB)0.3019234663749,0.2982766076124,0.2625103250454
802021-09-27 06:11:37benzeneMD17ANItf1000800200200000.1791540.1062742017:30:0000:04:00GPU (Tesla V100-SXM2-32GB)0.1201334959466,0.1428023241012,0.1315003681917,0.1800087012456,0.1554799236355,0.1431502577938,0.1565528826024,0.1838277125829,0.1584353974838,0.1456681186389,0.1502181400456,0.1431439343407,0.2138190692135,0.619103997973,0.1310223516057,0.165003860477,0.1976003324452,0.1493340975721,0.1256793478776,0.1706019590053
812021-09-27 06:11:37benzeneMD17ANItf1000080002000200000.0818500.0123931047:33:0000:04:00GPU (Tesla V100-SXM2-32GB)0.0812018305611,0.0727933626893,0.0749465590324,0.096977905216,0.0713540830215,0.0873418392327,0.0883180967517,0.0652466314343,0.1047786923253,0.0755421930589
822021-09-27 06:11:37aspirinMD17GAP-SOAPtf1000800200200004.495785110:17:0043:17:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.495784974
832021-09-27 06:11:37ethanolMD17ANItf1008020200003.4607940.225274302:35:0000:26:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.3504763228964,3.7199657702068,3.311941138433
842021-09-27 06:11:37ethanolMD17ANItf25020050200002.4291210.200769303:31:0000:27:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.6270347690725,2.4347154221977,2.2256139560227
852021-09-27 06:11:37ethanolMD17ANItf500400100200001.8262880.252247305:49:0000:27:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.6357463004236,2.1123438844425,1.7307727286382
862021-09-27 06:11:37ethanolMD17ANItf1000800200200000.9177220.048477311:02:0000:26:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.9736963790759,0.8901614210684,0.8893083833333
872021-09-27 06:11:37ethanolMD17ANItf25002000500200000.5772480.042042326:19:0000:26:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.6227749120163,0.5690784389129,0.5398903931728
882021-09-27 06:11:37ethanolMD17ANItf500040001000200000.3784600.029338358:38:0000:26:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.396459246381,0.3943154445272,0.3446063000066
892021-09-27 06:11:37ethanolMD17ANItf1000080002000200000.2519140.006963308:10:0000:26:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2594641477363,0.250532079131,0.245745829542
902021-09-27 06:11:37ethanolMD17ANItf25000200005000200000.1552200.006085340:17:0000:26:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.160270785743,0.1484646830204,0.156923534584
912021-09-27 06:11:37ethanolMD17ANItf500004000010000200000.109812130:28:0000:27:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.109812034
922021-09-27 06:11:37malonaldehydeMD17ANItf1000800200200001.1270040.0729042004:16:0000:04:00GPU (Tesla V100-SXM2-32GB)1.1060465237887,1.1343603826642,1.0591570886732,1.1713049960427,1.1363158356346,1.1785990081592,1.0426361424984,1.1524097015427,1.1023555315016,1.0787834226151,1.1457989985759,1.1325582918916,1.1181279522059,1.2035067094332,1.3216451846704,1.0820769632124,1.2171165217767,0.9871100256707,1.1241767387936,1.0459868515956
932021-09-27 06:11:37malonaldehydeMD17ANItf1000080002000200000.2456160.0098021043:02:0000:04:00GPU (Tesla V100-SXM2-32GB)0.240092164979,0.2225690212076,0.2426038935878,0.2486388567218,0.2453031072396,0.2514342225067,0.2490571871728,0.252949934108,0.259165195869,0.2443476677624
942021-09-27 06:11:37malonaldehydeMD17ANItf500004000010000200000.1069350.005888338:22:0000:04:00GPU (Tesla V100-SXM2-32GB)0.1098016671155,0.1108401844772,0.1001630650346
952021-09-27 06:11:37naphthaleneMD17ANItf1000800200200000.7722830.0857752040:49:0000:04:00GPU (Tesla V100-SXM2-32GB)0.7911759413268,0.8921607337968,0.8597424685933,0.7353429351291,0.6262593701978,0.8040412907683,0.7312787284813,0.7052473159286,0.7393020393669,0.8266358026083,0.7937987817986,0.6014622129642,0.7238687951255,0.7192009229583,0.9731831227029,0.8276954649717,0.817792040577,0.7435457197628,0.7329665985617,0.8009517531081
962021-09-27 06:11:37naphthaleneMD17ANItf1000080002000200000.3180170.0222481043:14:0000:04:00GPU (Tesla V100-SXM2-32GB)0.3266812217745,0.323818412967,0.3229765078908,0.3343213311609,0.2940383035106,0.3666369745547,0.3120404581051,0.2976044614995,0.2944338418942,0.3076192083228
972021-09-27 06:11:37naphthaleneMD17ANItf500004000010000200000.2968440.022085336:53:0000:15:00GPU (Tesla V100-SXM2-32GB)0.315339087962,0.3028019788486,0.2723908954434
982021-09-27 06:11:37paracetamolMD17ANItf1000800200200002.8741580.1723742039:00:0000:49:00GPU (Tesla V100-SXM2-32GB)2.5172600334881,2.753548211459,3.2673590537101,2.7131661626919,2.6546820982232,2.8809730830106,2.7959200496377,2.9293521217962,3.1182652848081,2.9412863291105,2.8605376613055,2.8270482154158,2.8865120304376,2.9577548720523,2.8635100531082,3.0275831756358,2.8826025345801,2.9407785043588,3.0318102547636,2.6332168065615
992021-09-27 06:11:37paracetamolMD17ANItf1000080002000200000.5957380.0214001012:27:0000:08:00GPU (Tesla V100-SXM2-32GB)0.5896910774856,0.6164912795266,0.5698378528151,0.621287734057,0.5736938002364,0.6181989804347,0.573320133177,0.5765978217129,0.6166429326408,0.6016169628232
1002021-09-27 06:11:37paracetamolMD17ANItf500004000010000200000.2532730.012853340:20:0000:07:00GPU (Tesla V100-SXM2-32GB)0.2595314236206,0.2384897071969,0.2617991037509
1012021-09-27 06:11:37salicylicMD17ANItf1000800200200001.8056670.1337712035:44:0000:23:00GPU (Tesla V100-SXM2-32GB)1.859760768267,1.8120817594432,1.7840131220581,1.5840818621589,1.5563420598285,1.7048609703269,1.7913590776387,1.7377083010346,1.9409200344744,1.8665776609246,1.8843700214389,1.8400429752775,1.9002504098155,1.9259184675381,1.896090366938,1.8606232152491,2.0942492762276,1.6526032500266,1.6068160653759,1.8146729796765
1022021-09-27 06:11:37salicylicMD17ANItf1000080002000200000.4538090.0230591016:43:0000:09:00GPU (Tesla V100-SXM2-32GB)0.4572159620077,0.4678767682553,0.435117971706,0.426350282241,0.4224825753225,0.4564953271435,0.437211425098,0.4933583713176,0.465779539311,0.4761972287273
1032021-09-27 06:11:37salicylicMD17ANItf500004000010000200000.2077160.012536321:57:0000:04:00GPU (Tesla V100-SXM2-32GB)0.2067194837026,0.2207194458324,0.1957075738846
1042021-09-27 06:11:37tolueneMD17ANItf1000800200200001.0308970.2795332015:16:0000:04:00GPU (Tesla V100-SXM2-32GB)0.9270805219777,1.5979994015696,0.7934496239925,1.0538889296502,1.3128043979041,0.8601636256498,1.0229946503063,1.145230575527,0.7632245458272,0.8828717999694,0.9631954325117,0.8750146000393,0.7232865760162,0.7552623171421,1.0129978551218,0.8805465947185,1.7201485284933,0.9236912447561,0.9648965482766,1.4391870400466
1052021-09-27 06:11:37tolueneMD17ANItf1000080002000200000.2757940.0360861040:16:0000:05:00GPU (Tesla V100-SXM2-32GB)0.248471965673,0.2432203688929,0.2428589178513,0.2864204386557,0.3028050641824,0.3105615589771,0.2878986705786,0.2470466755103,0.3449057582646,0.2437472291526
1062021-09-27 06:11:37tolueneMD17ANItf500004000010000200000.2049300.016666333:08:0000:04:00GPU (Tesla V100-SXM2-32GB)0.1863540810072,0.2098635629781,0.2185720422951
1072021-09-27 06:11:37uracilMD17ANItf1000800200200001.1334290.0897062008:36:0000:04:00GPU (Tesla V100-SXM2-32GB)1.3212396368547,1.1150261285044,1.0622269085521,1.1350252897432,1.1035155654058,1.1643257200281,1.1171132881451,1.2239430184654,1.1200114114734,1.145760388657,1.0947125775714,1.3328348431363,1.011166260526,1.0560871396569,1.0599725137073,1.2628989305013,1.1264780360632,1.0747369214999,1.124935228484,1.016561382677
1082021-09-27 06:11:37uracilMD17ANItf1000080002000200000.2505860.0200011058:44:0000:04:00GPU (Tesla V100-SXM2-32GB)0.2308156016579,0.2781132997223,0.2755354638993,0.2298672258195,0.2536359265082,0.277361629349,0.2401875108824,0.2354648930183,0.2525462180807,0.232334867118
1092021-09-27 06:11:37uracilMD17ANItf500004000010000200000.1011260.004223341:40:0000:05:00GPU (Tesla V100-SXM2-32GB)0.1025533839069,0.1044498176616,0.0963737556606
1102021-09-27 06:11:37aspirinMD17GAP-SOAPtf1008020200007.325465109:58:0005:46:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)7.325465163
1112021-09-27 06:11:37aspirinMD17GAP-SOAPtf25020050200006.200675152:08:0010:24:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)6.200675049
1122021-09-27 06:11:37aspirinMD17GAP-SOAPtf500400100200005.316703106:24:0019:18:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)5.316702871
1132021-09-27 06:11:37azobenzeneMD17GAP-SOAPtf1008020200007.716914109:21:0006:43:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)7.716913987
1142021-09-27 06:11:37azobenzeneMD17GAP-SOAPtf25020050200005.663808105:51:0012:57:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)5.663808461
1152021-09-27 06:11:37azobenzeneMD17GAP-SOAPtf500400100200004.772600133:34:0052:13:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.772599795
1162021-09-27 06:11:37azobenzeneMD17GAP-SOAPtf1000800200200003.408426134:45:0002:53:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.408425791
1172021-09-27 06:11:37benzeneMD17GAP-SOAPtf1008020200000.307557101:56:0002:06:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.307557236
1182021-09-27 06:11:37benzeneMD17GAP-SOAPtf25020050200000.138871108:57:0003:02:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.138870721
1192021-09-27 06:11:37benzeneMD17GAP-SOAPtf500400100200000.083409106:49:0007:34:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.083408724
1202021-09-27 06:11:37benzeneMD17GAP-SOAPtf1000800200200000.078371100:33:4403:40:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.078370726
1212021-09-27 06:11:37ethanolMD17GAP-SOAPtf1008020200002.3838870.393355302:53:0003:31:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.3230289192164,2.0245081482301,2.8041244856034
1222021-09-27 06:11:37ethanolMD17GAP-SOAPtf25020050200000.9670300.037362314:09:0005:06:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.9602399500269,1.0073217578719,0.9335281542103
1232021-09-27 06:11:37ethanolMD17GAP-SOAPtf500400100200000.5790840.003812348:30:0009:21:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.5823158516089,0.5800555009098,0.5748795138741
1242021-09-27 06:11:37ethanolMD17GAP-SOAPtf1000800200200000.3416850.000529336:21:0018:21:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.3422571990605,0.3415820872074,0.3412150604062
1252021-09-27 06:11:37ethanolMD17GAP-SOAPtf25002000500200000.173033144:59:0011:11:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.173032508
1262021-09-27 06:11:37malonaldehydeMD17GAP-SOAPtf1008020200003.651792102:42:0002:44:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.651792351
1272021-09-27 06:11:37malonaldehydeMD17GAP-SOAPtf25020050200002.573319109:27:0004:18:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.57331874
1282021-09-27 06:11:37malonaldehydeMD17GAP-SOAPtf500400100200001.180579135:28:0007:17:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.180579084
1292021-09-27 06:11:37malonaldehydeMD17GAP-SOAPtf1000800200200000.629076142:15:0013:47:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.629075901
1302021-09-27 06:11:37naphthaleneMD17GAP-SOAPtf1008020200003.381382103:33:0002:51:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.381382085
1312021-09-27 06:11:37naphthaleneMD17GAP-SOAPtf25020050200001.388601121:11:0004:32:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.388600805
1322021-09-27 06:11:37naphthaleneMD17GAP-SOAPtf500400100200000.873845106:03:0009:19:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.873844893
1332021-09-27 06:11:37naphthaleneMD17GAP-SOAPtf1000800200200000.569625120:06:0024:58:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.569625099
1342021-09-27 06:11:37paracetamolMD17GAP-SOAPtf1008020200006.853849115:28:0009:26:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)6.85384887
1352021-09-27 06:11:37paracetamolMD17GAP-SOAPtf25020050200005.933838109:19:0017:28:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)5.933838358
1362021-09-27 06:11:37paracetamolMD17GAP-SOAPtf500400100200005.138028144:02:0030:54:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)5.138028266
1372021-09-27 06:11:37paracetamolMD17GAP-SOAPtf1000800200200003.783839125:25:0021:52:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.783839121
1382021-09-27 06:11:37salicylicMD17GAP-SOAPtf1008020200004.8977560.254022306:28:0004:34:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)5.1132881680502,4.6176923065213,4.9622868245948
1392021-09-27 06:11:37salicylicMD17GAP-SOAPtf25020050200003.1226140.190755328:46:0007:52:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.9281357633328,3.1302921298692,3.3094132037872
1402021-09-27 06:11:37salicylicMD17GAP-SOAPtf500400100200001.9102840.030887358:56:0013:57:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.8767594374651,1.9375852291949,1.9165062668623
1412021-09-27 06:11:37salicylicMD17GAP-SOAPtf1000800200200001.1389610.013663350:37:0028:53:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.1240355911406,1.1508506752632,1.1419962420651
1422021-09-27 06:11:37tolueneMD17GAP-SOAPtf1008020200003.518188102:45:0002:34:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.518188036
1432021-09-27 06:11:37tolueneMD17GAP-SOAPtf25020050200001.870076114:06:0003:49:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.870075633
1442021-09-27 06:11:37tolueneMD17GAP-SOAPtf500400100200000.959587117:29:0007:05:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.959587034
1452021-09-27 06:11:37tolueneMD17GAP-SOAPtf1000800200200000.593410106:26:0017:53:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.593410343
1462021-09-27 06:11:37uracilMD17GAP-SOAPtf1008020200003.403779107:19:0005:34:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.403778954
1472021-09-27 06:11:37uracilMD17GAP-SOAPtf25020050200001.733158125:27:0009:44:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.733158192
1482021-09-27 06:11:37uracilMD17GAP-SOAPtf500400100200000.826081133:40:0016:25:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.826081225
1492021-09-27 06:11:37uracilMD17GAP-SOAPtf1000800200200000.442204102:12:0031:11:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.442203545
1502021-09-27 06:11:37aspirinMD17KRR-CMtf1000800200200003.5559400.0445301000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.5925784081402,3.5541390898074,3.5602423677359,3.5941144245888,3.57090634518,3.4531402381054,3.5842650951244,3.5613542731082,3.5839008379556,3.5047545709055
1512021-09-27 06:11:37aspirinMD17KRR-CMtf1000080002000200000.7994990.013924504:50:0000:09:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.8078120304857,0.7761712551559,0.8115684932832,0.8034440086614,0.798499002415
1522021-09-27 06:11:37aspirinMD17KRR-CMtf1008020200006.8146441.2672511000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)7.1346488524418,6.9300314002918,6.6925020197842,6.0614259027962,10.166891276856,5.9804402616416,6.063612527664,6.105832657206,5.9743392607416,7.0367172475905
1532021-09-27 06:11:37aspirinMD17KRR-CMtf25020050200006.0472600.3074951000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)5.7344437421251,5.886370544245,6.3670907352312,5.8771721233315,6.1730140509796,5.8012085642805,6.7364475263722,6.0911756044202,5.8800298972201,5.9256427797549
1542021-09-27 06:11:37aspirinMD17KRR-CMtf500400100200004.4232790.1600861000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.5114780304914,4.1950205267852,4.4969981041694,4.5430074397371,4.6234439797316,4.5563795833467,4.194669937169,4.2984458279601,4.2952780276322,4.5180728538036
1552021-09-27 06:11:37aspirinMD17KRR-CMtf500004000010000200000.118574112:34:0000:23:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.118573784
1562021-09-27 06:11:37aspirinMD17GAP-SOAPtt1000800200200001.1945482.610500115:24:0043:39:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.1945476312.610499601
1572021-09-27 06:11:37azobenzeneMD17KRR-CMtf1000800200200003.6707720.0295881000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.6433159070742,3.6680504218301,3.6348203494352,3.6754616868979,3.6790357005435,3.6491614013462,3.7128474620459,3.6733879191851,3.6468437571102,3.7247941015377
1582021-09-27 06:11:37azobenzeneMD17KRR-CMtf1000080002000200000.4021650.004891505:11:0000:10:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.4040744654325,0.3999649939946,0.3970421345601,0.4000577094083,0.4096837978771
1592021-09-27 06:11:37azobenzeneMD17KRR-CMtf1008020200006.5309050.3155521000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)6.090710557121,6.2720803266718,7.276728585601,6.4623753249515,6.5743821244952,6.414244874292,6.3999242369925,6.5738904224545,6.7301015196301,6.5146113964243
1602021-09-27 06:11:37azobenzeneMD17KRR-CMtf25020050200005.3454120.3788241000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)5.0162860850024,5.2577985168122,5.4639771925992,5.0962088501173,5.297460230736,5.5062483270109,6.3001088094929,5.3094399186203,5.2469286825499,4.9596590620197
1612021-09-27 06:11:37azobenzeneMD17KRR-CMtf500400100200004.3602090.1563561000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.2763115109637,4.2354075267871,4.1809466231694,4.294631219379,4.4352494596567,4.3051050284841,4.5991272057588,4.6571671168541,4.2789703633111,4.3391725313054
1622021-09-27 06:11:37azobenzeneMD17KRR-CMtf500004000010000200000.121783119:43:0000:30:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.121783014
1632021-09-27 06:11:37benzeneMD17KRR-CMtf1008020200001.7053310.1736823000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.4943709779524,1.6361724476544,1.665316311165,1.6196489067223,1.6339493888744,1.7190333259715,1.5632289974612,1.9720290204272,1.651810901589,1.5380044222378,1.4698899762695,2.1317815703054,1.902257116566,1.818598534636,2.0749127585685,1.6518455033702,1.8418755914978,1.6758417959313,1.69220020934,1.5479008547261,2.086959948215,1.6361208996076,1.7762509602979,1.717486007105,1.6132794364766,1.6060187868202,1.6332262806198,1.5909111097991,1.5708572708421,1.6281430520106
1642021-09-27 06:11:37benzeneMD17KRR-CMtf1000080002000200000.0401300.000504502:51:0000:02:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0398439526049,0.0406687110246,0.0406409557777,0.0395336991355,0.0399639650685
1652021-09-27 06:11:37benzeneMD17KRR-CMtf500004000010000200000.0315450.000561307:27:0000:12:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0321927152569,0.031221676389,0.0312204404056
1662021-09-27 06:11:37benzeneMD17KRR-CMtf1000800200200000.0985300.0041661000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.097724333847,0.0988958017626,0.1069868559803,0.0985397107876,0.0914583763858,0.095070959605,0.1024758480285,0.0997385506276,0.0980285414814,0.0963762775254
1672021-09-27 06:11:37benzeneMD17KRR-CMtf25020050200000.7791990.2301401000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.6946153129628,0.6308363320324,0.6415054984075,0.659454520683,1.3483342116811,0.7950544013366,0.667433354188,1.0079148356039,0.7113022665725,0.6355362920892
1682021-09-27 06:11:37benzeneMD17KRR-CMtf500400100200000.1797300.0090391000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1924093519185,0.1917504344022,0.1682310858148,0.1827411346606,0.167486281469,0.1850323238323,0.179184103318,0.1796364975565,0.1814591560626,0.1693653504146
1692021-09-27 06:11:37ethanolMD17KRR-CMtf1008020200003.9006470.4089923000:00:0000:02:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.5962348567012,4.5673866574961,3.7345979543863,3.8731503079583,3.8169531673625,3.2781274057443,4.7179809082695,4.2800136071384,4.1620150879704,3.1672846812553,3.9626873940425,3.4817630370258,4.1762443527315,3.9593070619976,3.4873649513325,4.0000332710144,3.3291320847391,4.1092999234929,3.7817820787958,3.8491712670084,4.1613687847092,3.7461265989239,4.022752741377,4.4791729648664,3.8163601408917,3.2638301660639,3.8629047867297,3.6066988465709,3.4706176805108,4.2590485815726
1702021-09-27 06:11:37ethanolMD17KRR-CMtf25020050200002.1760850.1162233000:00:0000:05:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.1401083558835,2.2957712791901,2.1142194983288,2.2297006005224,2.1850455684519,2.0977147087902,2.1508474028046,2.0223524991245,2.2177245713976,2.0314497121298,1.9718754839794,2.1633187241592,2.4330082241328,2.2073479305122,2.2436158790157,2.0044265844263,2.1341776767557,2.2488995408912,2.1308167712419,2.2337454900101,2.1770780506349,2.4199445944413,2.2664901510559,2.082826175086,2.1037846151976,2.1154652983525,2.2038581652533,2.1285599617199,2.4332362656277,2.0951319903556
1712021-09-27 06:11:37ethanolMD17KRR-CMtf500400100200001.6273780.0868103000:00:0000:11:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.6221723084272,1.6099479005982,1.6940814786016,1.6210356571248,1.5849754508473,1.5605722537543,1.6141327482711,1.6601198629197,1.6063419836723,1.594282372307,1.5759102849376,1.5713439086122,1.5707848230737,1.9225287947924,1.6650485513311,1.6730665486323,1.5779490451855,1.5516422351388,1.5817961012798,1.6370601141554,1.5959068021466,1.5349920124686,1.6256299957226,1.5834886213008,1.661926689657,1.5788017075629,1.8404308991024,1.5439287678632,1.5766499437491,1.7847860855633
1722021-09-27 06:11:37ethanolMD17KRR-CMtf1000800200200000.9612330.0209442000:01:0000:21:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.9687490461761,0.954531362861,0.9911579015922,0.9411902504752,0.9601318600917,0.9318118489919,0.994833155535,0.9496759793141,0.9428415695945,0.9212405292774,0.9473782087498,0.9707083383907,0.9560097783566,0.9717061151873,0.971494626248,0.9582428551971,0.9754964264414,1.0048282364932,0.965901786463,0.9467299610909
1732021-09-27 06:11:37ethanolMD17KRR-CMtf25002000500200000.6981510.0178611000:06:0000:52:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.6845884914766,0.693684273195,0.6966187059362,0.7090728887589,0.6895449321849,0.6866242425373,0.7414109720199,0.6975097335314,0.7048451018607,0.6776109010139
1742021-09-27 06:11:37ethanolMD17KRR-CMtf500040001000200000.4796520.0200461000:37:0001:42:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.4958498355908,0.4828298726135,0.4753033492552,0.4616138653269,0.4699380494812,0.4689318053869,0.4555725230197,0.525581794367,0.4875105377083,0.4733834681612
1752021-09-27 06:11:37ethanolMD17KRR-CMtf1000080002000200000.3142870.0077621002:49:0003:23:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.3101574689549,0.3315199818703,0.3189095049557,0.312188969945,0.3067391950261,0.3218005239637,0.3131651474669,0.312876621568,0.308282369206,0.3072331711413
1762021-09-27 06:11:37ethanolMD17KRR-CMtf25000200005000200000.1834810.006082529:24:0008:28:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1795831700746,0.1910577441169,0.1760289058215,0.182846044308,0.1878903606777
1772021-09-27 06:11:37ethanolMD17KRR-CMtf500004000010000200000.1148190.004224303:08:0016:58:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1138209659484,0.1194519661845,0.1111835644863
1782021-09-27 06:11:37malonaldehydeMD17KRR-CMtf1008020200003.9476480.4503143000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.5433659648247,4.1920633463533,4.3280225952603,3.7075382447964,3.819895803731,3.2542776534848,3.9683201085868,3.3766715840831,4.1311762727138,4.1308862151402,3.9506449988624,4.0903622258864,4.0124686154463,3.8656858087675,3.6056411008356,3.7836035575652,5.3305102225065,4.2800978616879,3.2135645534706,3.5257597663367,4.177555820463,4.0180686176567,3.7815438005935,3.7330244509682,4.1325664629109,4.6546110941109,4.2048733060669,3.1777463793004,4.5172591966255,3.9216313600389
1792021-09-27 06:11:37malonaldehydeMD17KRR-CMtf1000080002000200000.3216190.013066502:48:0000:01:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.3408611951551,0.3142102519346,0.3058138543609,0.3237033658085,0.3235046297035
1802021-09-27 06:11:37malonaldehydeMD17KRR-CMtf500004000010000200000.1087720.002242306:36:0000:11:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1078926893446,0.1113204716924,0.1071024459708
1812021-09-27 06:11:37malonaldehydeMD17KRR-CMtf1000800200200001.2136940.0455641000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.1609066678349,1.2359136228574,1.23950265963,1.2695436801998,1.1699942233702,1.1818783566323,1.2721781358198,1.171017665512,1.1766577325091,1.2593456451804
1822021-09-27 06:11:37malonaldehydeMD17KRR-CMtf25020050200002.8289140.0871861000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.8780539087682,2.7731919963556,2.733989273497,2.8715406462723,2.9232569309877,2.8317868201326,2.7570953609569,2.901727603065,2.6829061337876,2.9355865372572
1832021-09-27 06:11:37malonaldehydeMD17KRR-CMtf500400100200001.7197400.1464321000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.6164367885534,1.6869960564798,2.0814646366923,1.6291373663693,1.6479490697469,1.5856958003969,1.6993499318593,1.7087869590912,1.8523796054778,1.6892059575239
1842021-09-27 06:11:37naphthaleneMD17KRR-CMtf1000800200200000.9643000.0232251000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.9412109926642,0.9544097342373,0.9598088641052,0.9343092899658,0.9642327106058,1.0012356181277,0.9382892533768,0.9889061163172,0.9717559643751,0.9888430021875
1852021-09-27 06:11:37naphthaleneMD17KRR-CMtf1000080002000200000.1651900.003151504:35:0000:07:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1619318261626,0.1679033142068,0.163499273153,0.1634466615871,0.1691699505682
1862021-09-27 06:11:37naphthaleneMD17KRR-CMtf1008020200004.6776300.7081561000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)6.4020584872219,4.1486442872298,4.5153371027864,4.9499310795457,4.1538086328896,3.9046202735185,4.8697846555602,4.7539891921889,4.8602364349802,4.2178914487412
1872021-09-27 06:11:37naphthaleneMD17KRR-CMtf25020050200003.2699920.1147551000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.2804307356501,3.1499041316205,3.3725949626624,3.3619243799003,3.2686554105288,3.2881588034339,3.2299588696517,3.0643153569067,3.2186889594916,3.4652854710781
1882021-09-27 06:11:37naphthaleneMD17KRR-CMtf500400100200003.0483360.0873501000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.0891189135163,3.0722376321271,2.9944083723535,3.042951834028,2.8976584367623,3.0592733213363,3.1324862958899,2.9695058718514,3.0152562629584,3.2104661534936
1892021-09-27 06:11:37naphthaleneMD17KRR-CMtf500004000010000200000.040263137:04:0000:22:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.040263404
1902021-09-27 06:11:37paracetamolMD17KRR-CMtf1000800200200003.5753730.0744681000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.6857286852964,3.5206378140112,3.6436394618137,3.6028271601272,3.5305248731749,3.486366806363,3.6118292758832,3.5710476130042,3.458886569403,3.642240797113
1912021-09-27 06:11:37paracetamolMD17KRR-CMtf1000080002000200000.6385550.009645504:49:0000:08:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.6419862559264,0.6311727286467,0.6531056194507,0.6289018238358,0.6376078100262
1922021-09-27 06:11:37paracetamolMD17KRR-CMtf1008020200006.3741680.5912521000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)7.2593004373584,7.2578820611943,6.3044242563172,5.863359130366,6.3188428628622,5.822356185256,5.7898815567645,7.0198373714182,6.2007919428688,5.9050002662094
1932021-09-27 06:11:37paracetamolMD17KRR-CMtf25020050200005.0529030.1850281000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.9337431343397,5.2955609446838,4.777556609562,5.0693031395207,5.3074320034378,5.1018172349783,5.1980927228411,5.0219000720102,5.0341200598051,4.7895017260309
1942021-09-27 06:11:37paracetamolMD17KRR-CMtf500400100200004.2407230.2153211000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.0692103155969,4.1769951316555,4.2302863897728,4.1447675074138,4.3085997344324,4.0449269692901,4.7608988550731,4.0441675159605,4.2373160271998,4.3900617537993
1952021-09-27 06:11:37paracetamolMD17KRR-CMtf500004000010000200000.113868120:41:0000:24:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.113868203
1962021-09-27 06:11:37salicylicMD17KRR-CMtf1008020200004.7858360.3761353000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.4205023941438,6.0264108612504,4.5103428363184,4.8489109707014,4.6671047669189,4.2654851923272,4.3038864944875,4.892961680662,5.1685016807522,4.7016630125723,4.9232449688522,4.3844452793604,4.4889384404846,4.7447225962605,5.1241076154005,4.7730436113427,4.8854799304801,5.5678105688963,4.6704201570685,4.31480505175,5.0089744378943,5.1291128142942,4.6675728221954,4.7783223458672,4.6814236427568,4.6342978006503,4.8285368091292,4.6471131731383,5.0660678064251,4.4508837032601
1972021-09-27 06:11:37salicylicMD17KRR-CMtf1000080002000200000.2320510.010033503:00:0000:03:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2284570477246,0.2296804267609,0.2282953370349,0.2242063138943,0.2496134380258
1982021-09-27 06:11:37salicylicMD17KRR-CMtf500004000010000200000.052834112:59:0000:16:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.052833986
1992021-09-27 06:11:37salicylicMD17KRR-CMtf1000800200200001.2485810.0768031000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.277891528842,1.2854475919012,1.2483826585182,1.1941139137646,1.1853154507654,1.4019405568672,1.3186109125792,1.1468312110469,1.2502555872985,1.1770188568634
2002021-09-27 06:11:37salicylicMD17KRR-CMtf25020050200003.4883140.0946931000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.45453809005,3.3644482723047,3.5245094248818,3.4601686041875,3.662187185599,3.4753725257784,3.5447476417411,3.3596673973007,3.447588304341,3.5899127440684
2012021-09-27 06:11:37salicylicMD17KRR-CMtf500400100200002.9262360.0684221000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.9384660880765,2.8597444614823,2.8152060899159,2.9551659792633,2.8579547428353,2.9603500821809,2.945264493367,2.8946884815588,3.0329554188076,3.0025672941432
2022021-09-27 06:11:37tolueneMD17KRR-CMtf1008020200004.6106100.2616493000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.5705756366231,4.919009507045,4.4941257467091,4.6795232095607,4.5515486683919,4.6883259199036,4.8702865054775,4.6784757083801,4.638167877241,4.693446555492,4.4605474140184,4.9712210105098,4.2008609804578,4.068447642308,4.784953346515,4.1369095502981,4.4216407196093,4.4762685788944,4.4793711982662,4.8125243301875,4.3761073714753,4.9756502506897,4.7705990370582,4.4142155316553,5.0752731428017,4.6286640548021,4.6172142338434,5.0908999184164,4.369808227767,4.4036281644419
2032021-09-27 06:11:37tolueneMD17KRR-CMtf1000080002000200000.2471760.008168502:58:0000:03:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2425847052245,0.2601751995626,0.2503285747108,0.2414602494603,0.2413295380106
2042021-09-27 06:11:37tolueneMD17KRR-CMtf500004000010000200000.1296840.000778310:26:0000:15:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1304224839247,0.1297580800566,0.1288717411428
2052021-09-27 06:11:37tolueneMD17KRR-CMtf1000800200200001.0986120.0271491000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.094225413819,1.1291573073898,1.0940959933535,1.0617748292829,1.1297682069051,1.093952129435,1.1357619109058,1.1101286553051,1.0681885500666,1.069062122151
2062021-09-27 06:11:37tolueneMD17KRR-CMtf25020050200003.3089470.1876941000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.2241915633063,3.77941993059,3.4091486290217,3.3611146869381,3.2573626313983,3.077415260723,3.2241612369445,3.2238173117604,3.2933526640408,3.239483406127
2072021-09-27 06:11:37tolueneMD17KRR-CMtf500400100200001.8201810.0821311000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.7674598637363,1.8812214676215,1.736471501076,1.826801866917,1.7167916447028,1.946813240318,1.9112852032119,1.7214919756571,1.8246271902508,1.8688423129063
2082021-09-27 06:11:37uracilMD17KRR-CMtf1008020200003.3202460.3676543000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.2718810727141,3.9240822177685,4.0657816235555,3.6709677268279,3.0957769835477,3.0082071461732,3.4285443949562,2.9012766210844,3.3897283307945,3.4914204700005,2.7695305075231,3.213548408594,3.3010281762744,2.9557741563019,3.9937790702598,3.4665996316888,3.786326726925,3.6331867712033,3.8286907980291,3.255355995722,3.7196135961899,2.8306467257143,2.9841895496309,2.9464423144425,3.1778449835354,3.2362748874621,2.9781116579823,2.9340733749165,3.0843590484308,3.2643463598304
2092021-09-27 06:11:37uracilMD17KRR-CMtf1000080002000200000.1129790.011641502:51:0000:02:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1024741230919,0.1102009020852,0.132979794459,0.1104517498838,0.1087868501644
2102021-09-27 06:11:37uracilMD17KRR-CMtf500004000010000200000.0195940.001264314:17:0000:12:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.020165484394,0.0204709787043,0.0181455837409
2112021-09-27 06:11:37uracilMD17KRR-CMtf1000800200200000.5327790.0123241000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.5452171830644,0.5174927254443,0.5445040037597,0.5409288280981,0.5357909786221,0.5200427395704,0.5143778601486,0.542763808998,0.5242657928006,0.542403465118
2122021-09-27 06:11:37uracilMD17KRR-CMtf25020050200002.5835430.1386391000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.5552020816086,2.6350565213969,2.7239367419431,2.8487772138648,2.4412899575868,2.531098796083,2.4423192062223,2.6614443345631,2.4090235264258,2.5872809077317
2132021-09-27 06:11:37uracilMD17KRR-CMtf500400100200001.3103040.1254741000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.2467796823847,1.2657365824698,1.211178910905,1.1410738118606,1.3335244667394,1.2594694322406,1.3949235959391,1.4608620598807,1.2366395419684,1.5528511311408
2142021-09-27 06:11:37aspirinMD17uKREGtf1000800200200004.8952240.1045741000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.9298559130847,4.8745347256178,4.9835450527617,4.7506687557246,4.7194306222359,5.0011420482665,4.9676755631819,4.8765284189984,4.8278139542775,5.0210493358372
2152021-09-27 06:11:37aspirinMD17uKREGtf1000080002000200000.5738310.006847504:22:0000:06:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.5846069964251,0.5756166687739,0.571674116342,0.5664574307112,0.5707989094666
2162021-09-27 06:11:37aspirinMD17uKREGtf1008020200006.2508710.2833071000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)5.9767520870029,6.7901932135016,6.4595527232488,5.9952800671238,5.9408653119093,5.9834224822531,6.3777922830426,6.3652859418571,6.1619586456002,6.4576114409595
2172021-09-27 06:11:37aspirinMD17uKREGtf25020050200006.1299190.1901381000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)6.1083357899806,5.9105151304513,6.3138569524297,6.301414505303,5.9329678148693,6.0722874312233,6.1856188778097,6.4820801637681,6.0610732292636,5.9310399465142
2182021-09-27 06:11:37aspirinMD17uKREGtf500400100200005.6031030.2434931000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)5.2685948057336,5.9656355373847,5.6420024212688,5.9520765491174,5.52211284794,5.5211364251342,5.2257227101231,5.5818587231371,5.6865219922605,5.6653631999157
2192021-09-27 06:11:37aspirinMD17uKREGtf500004000010000200000.099563137:18:0010:49:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.099562599
2202021-09-27 06:11:37azobenzeneMD17uKREGtf1000800200200004.1332230.0946031000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.0574800536287,4.1443921234011,4.1098716249214,4.0265287832898,4.0024544807613,4.3160569346734,4.1814006767844,4.2320033992228,4.1226503889257,4.1393930814364
2212021-09-27 06:11:37azobenzeneMD17uKREGtf1000080002000200000.5070070.006428504:34:0000:07:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.511766368669,0.502396918825,0.5005636379897,0.5046751222605,0.5156345829883
2222021-09-27 06:11:37azobenzeneMD17uKREGtf500004000010000200000.0616630.002109336:07:0000:33:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0639924882294,0.0598841098092,0.0611136784689
2232021-09-27 06:11:37azobenzeneMD17uKREGtf1008020200006.7908510.4228331000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)6.4248696043171,6.5147731653455,7.0604864487648,7.6896464141966,7.2384576422472,6.8255766225957,6.5464073917084,6.4559164804592,6.4137990934636,6.7385783588995
2242021-09-27 06:11:37azobenzeneMD17uKREGtf25020050200006.4988550.1114031000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)6.4105462422016,6.3366910099605,6.4759285327902,6.4885736149525,6.7296258479774,6.4187155736981,6.5216432456111,6.5596567430119,6.6005646169827,6.4466051893333
2252021-09-27 06:11:37azobenzeneMD17uKREGtf500400100200005.7650250.2117811000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)5.8681209910013,5.5890998905006,5.5357242110033,5.7520312425021,5.6365437817621,6.0533915644353,6.14663978847,5.8456338407817,5.6837148309565,5.5393448548113
2262021-09-27 06:11:37benzeneMD17uKREGtf1000800200200000.1034630.0031421000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1068459887961,0.1042126614304,0.1025136864709,0.1011946091135,0.1024177111775,0.1022313008042,0.1071539682198,0.1080162283067,0.0977707323348,0.1022684467056
2272021-09-27 06:11:37benzeneMD17uKREGtf1000080002000200000.0359230.000302503:57:0000:01:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0359612352972,0.0364201983701,0.0358565172883,0.0356516442985,0.0357269308237
2282021-09-27 06:11:37benzeneMD17uKREGtf500004000010000200000.0295810.000163344:36:0000:22:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0297325093742,0.0294080839321,0.0296034820252
2292021-09-27 06:11:37benzeneMD17uKREGtf1008020200001.6702780.2610211000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.499665169284,1.6402984533365,1.6563363315363,1.4473411407027,1.4752129644024,1.8301433061569,2.2788301196259,1.8697684834116,1.4619093259392,1.5432739216511
2302021-09-27 06:11:37benzeneMD17uKREGtf25020050200000.9906250.1277271000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.80743784691,1.0182224884964,1.2781967281344,1.0092812912471,1.0150115309253,0.9987465138687,0.9862745319206,1.0109388495334,0.8256949799803,0.9564432923724
2312021-09-27 06:11:37benzeneMD17uKREGtf500400100200000.1747930.0057221000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1852081181341,0.1690546100289,0.1795843137808,0.1784224849669,0.1706543220184,0.1671344813044,0.1708126286498,0.1755584655513,0.1723516431783,0.179151471185
2322021-09-27 06:11:37paracetamolMD17uKREGtf25020050200005.8418460.1105371000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)5.7043314954777,5.7964829754826,5.9338893043282,5.7077751197242,5.9939975255025,5.8936628582252,5.8011002239477,5.9863687252912,5.7271556038228,5.8736993992185
2332021-09-27 06:11:37aspirinMD17GAP-SOAPtt1008020200008.21731112.034932120:30:0000:05:50CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)8.21731094812.03493235
2342021-09-27 06:11:37ethanolMD17uKREGtf1008020200004.4485090.3643753000:00:0000:01:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.6455785714885,4.513955972557,4.359410334731,4.2163632709652,4.1615917792232,4.25879792377,4.3457261946907,4.2381055486037,4.454478505853,4.2493370966877,4.0329311710781,4.1974339153231,5.3239941181282,3.9951331887366,4.4569884367321,4.5999059088406,4.5424800606816,4.197300043079,4.5013181580619,4.0632342325651,4.704397816594,4.5372129077841,4.2894860759814,4.376101302065,4.0676698182969,5.5106177712112,4.7648847116166,5.1778873043406,4.1874903936114,4.4854637243213
2352021-09-27 06:11:37ethanolMD17uKREGtf25020050200003.4249490.2648223000:00:0000:01:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.3914692078809,3.7288807061813,3.432074735446,3.2984196953504,3.4490171389261,2.8417802822953,3.1319288217854,3.3151156091597,3.2386605528825,3.346326575862,3.505215229644,3.5149089913437,3.1977911529447,3.3452331299217,3.2546963063739,3.221455460234,4.071809832928,3.2683034598674,3.8576677913439,3.6049627549953,3.3179084011012,3.4396266122822,3.3403207549142,4.1061429356201,3.2621408180721,3.7051568170163,3.3753762922019,3.5707066519103,3.3167785822727,3.2985864317136
2362021-09-27 06:11:37ethanolMD17uKREGtf500400100200002.0686140.1404733000:00:0000:01:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.1984763001065,1.9533775590188,1.9396494429072,2.0483026629175,2.2019788534601,2.355229016829,2.042610212748,2.2004713010796,2.2079480382212,1.9034225445172,2.0930937613293,1.9492315406208,1.9947531882464,2.2321431197274,2.415197190028,2.0250092864283,1.9712105045104,2.0240595582845,2.304502167692,2.1520449852599,2.1165064595518,1.9937133068855,1.8781964431133,2.0130208502897,1.9296267998597,1.9916286855892,2.0594288466354,2.0092714988799,1.9037726717003,1.9505433789051
2372021-09-27 06:11:37ethanolMD17uKREGtf1000800200200000.9629350.0328662000:01:0000:01:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.9539281741293,0.9767670787716,0.9429924545449,0.9567060785012,0.930468996099,0.9666237662301,0.9675925306548,0.9793460989898,0.9802175119442,0.9205011474801,0.9418280912162,1.0620733831683,0.9826714747783,0.9257370157342,0.9918905441597,0.9829470432641,0.9274131774937,0.9592924254157,0.9837035601785,0.9260044755605
2382021-09-27 06:11:37ethanolMD17uKREGtf25002000500200000.5232860.0095341000:06:0000:02:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.5299125933933,0.5302253201565,0.5200857575498,0.538206568102,0.5075846467863,0.5232233207895,0.5212910081484,0.5282447772079,0.5254137109255,0.5086752992224
2392021-09-27 06:11:37ethanolMD17uKREGtf500040001000200000.3417270.0039651000:36:0000:03:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.3384566973632,0.34108542283,0.335765064933,0.3483361539785,0.3448519487482,0.3360906243745,0.3433476301945,0.3426772801137,0.3426330147534,0.3440211764256
2402021-09-27 06:11:37ethanolMD17uKREGtf1000080002000200000.2056090.0030311002:47:0000:05:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2083350373985,0.2058770875061,0.2066505081314,0.2068633435326,0.2039103696489,0.2067309122011,0.2080961368511,0.2086630482062,0.200856607243,0.2001084071153
2412021-09-27 06:11:37ethanolMD17uKREGtf25000200005000200000.0937730.003171529:25:0000:12:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.090421095886,0.0969621373936,0.0935135751439,0.0970383984612,0.0909282295238
2422021-09-27 06:11:37ethanolMD17uKREGtf500004000010000200000.0511880.000767305:32:0000:25:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0503226003038,0.0514545658598,0.0517855042105
2432021-09-27 06:11:37malonaldehydeMD17uKREGtf1000800200200000.7526450.0257261000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.7581391927753,0.7890290701419,0.7353048838685,0.7570128727364,0.7962238848612,0.7197313138407,0.7477302459638,0.7380292525779,0.7218681249153,0.7633835613596
2442021-09-27 06:11:37malonaldehydeMD17uKREGtf1000080002000200000.1826520.004596503:55:0000:01:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1863855233268,0.1753724211417,0.1808555363681,0.185181698977,0.1854658799158
2452021-09-27 06:11:37malonaldehydeMD17uKREGtf500004000010000200000.0562020.004329358:33:0000:15:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0538211465218,0.0611984586265,0.0535854414468
2462021-09-27 06:11:37malonaldehydeMD17uKREGtf1008020200004.0711970.1492061000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.2259701250173,3.8952341228342,4.0596072445797,4.0372324119885,4.1710901076524,4.0286694427237,4.014637518276,3.8742710107948,4.0355338648962,4.3697254998427
2472021-09-27 06:11:37malonaldehydeMD17uKREGtf25020050200003.3706390.1254891000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.4986587798049,3.1371578946857,3.4343478301392,3.2229767276645,3.4000648525035,3.2774014225742,3.4252236207368,3.3744965245172,3.5500000262481,3.386059252715
2482021-09-27 06:11:37malonaldehydeMD17uKREGtf500400100200001.9841360.0946461000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.0993396472154,2.0582786422439,1.9206857917766,1.9301575140273,1.9161423515305,2.1437817267533,1.9058104039542,2.0554559296324,1.880124517172,1.9315843597113
2492021-09-27 06:11:37naphthaleneMD17uKREGtf1000800200200000.9711630.0384901000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.9883085394072,0.9474649105891,0.9785312086265,1.0320641435307,0.9666905629013,0.897511595981,0.9387156965505,0.9582633280633,1.0105152967881,0.9935671760487
2502021-09-27 06:11:37naphthaleneMD17uKREGtf1000080002000200000.1644880.002534504:12:0000:05:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1630089392875,0.1637370038785,0.1624272966349,0.1688102120744,0.1644568275076
2512021-09-27 06:11:37naphthaleneMD17uKREGtf500004000010000200000.0266410.000224351:19:0000:27:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.026792565632,0.0267470264229,0.0263831992093
2522021-09-27 06:11:37naphthaleneMD17uKREGtf1008020200004.9182720.3376661000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)5.6369128589987,5.0026335201436,4.3649865624563,5.1284105048237,4.9957823095355,4.8992019861132,4.7988459521953,4.677167091753,4.6645894163178,5.0141908558521
2532021-09-27 06:11:37naphthaleneMD17uKREGtf25020050200004.0158340.1150601000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.0986147270924,3.8577269206672,4.0684416069202,3.9081597950483,4.2119503613486,3.9885737740623,3.9157130679836,4.1321627827618,3.9226109490084,4.0543812482496
2542021-09-27 06:11:37naphthaleneMD17uKREGtf500400100200002.9991960.1705241000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.8666070444048,3.1805723244176,2.9316954848951,3.2447399016846,2.7654727847075,3.0911679818337,2.9127799380997,2.955747056299,2.8306189871811,3.2125541421584
2552021-09-27 06:11:37paracetamolMD17uKREGtf1000800200200004.7030680.1317161000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.8222329494472,4.683569821215,4.5983217313031,4.8401926400345,4.7765230067033,4.4011530908796,4.7400321516423,4.80181172572,4.7243427995796,4.6424993948799
2562021-09-27 06:11:37paracetamolMD17uKREGtf1000080002000200000.5581380.006543504:19:0000:05:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.5663554719472,0.5610294222111,0.5515635917552,0.560443654075,0.5512972659772
2572021-09-27 06:11:37paracetamolMD17uKREGtf1008020200006.4839590.7920771000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)5.9555151872688,8.2099616782706,6.0065676728162,5.9003573006071,7.327904594149,5.9637717167125,5.8811986306762,7.0881237285312,6.2836796677037,6.2225064556783
2582021-09-27 06:11:37paracetamolMD17uKREGtf500400100200005.3775870.2995951000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)5.4667522140788,5.9242595749216,5.1831796573002,5.2521258871671,5.0924353109784,5.7135713087278,5.1717319779539,5.683724887775,5.2076947334141,5.0803971275692
2592021-09-27 06:11:37paracetamolMD17uKREGtf500004000010000200000.0803140.003381341:56:0000:27:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.078372953885,0.0783498818215,0.0842179719383
2602021-09-27 06:11:37salicylicMD17uKREGtf1000800200200001.0270790.0571501000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.0804983850515,1.0169880072705,1.0216201648912,1.0595654788066,0.958865795948,1.049465359634,1.017022750903,0.9724608113396,1.1374590983537,0.9568483996518
2612021-09-27 06:11:37salicylicMD17uKREGtf1000080002000200000.1683280.005458504:06:0000:04:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1688398493761,0.1758257130747,0.1668526916028,0.1694836846553,0.1606367857975
2622021-09-27 06:11:37salicylicMD17uKREGtf500004000010000200000.0320540.002264302:50:0000:26:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0318261741691,0.0299115621306,0.0344231437272
2632021-09-27 06:11:37salicylicMD17uKREGtf1008020200005.2505100.3332901000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)5.0620296332752,6.0248621812125,4.9650855492928,5.4085957548656,5.061765140188,4.9270981535925,5.3008762335375,4.9891341081799,5.4604350022443,5.305223180574
2642021-09-27 06:11:37salicylicMD17uKREGtf25020050200004.4367830.2779791000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.3313347650238,4.4465336981124,4.4269870017146,4.1508378441521,4.5101558041214,4.4917725177498,3.929960016327,4.5119775445363,4.9964288475773,4.5718432652556
2652021-09-27 06:11:37salicylicMD17uKREGtf500400100200002.7426470.3204901000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.5330913992116,2.6591997801407,2.6254564272454,2.3982916316406,2.4573651203896,2.6318870797615,2.9884765715536,2.6745218930214,2.7040687294788,2.7541161562909
2662021-09-27 06:11:37tolueneMD17uKREGtf1000800200200001.3605250.0812981000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.4213339546414,1.2832413479762,1.3852008312823,1.4125264380282,1.462707052668,1.1809218090368,1.3409173094846,1.358070169736,1.3438314959984,1.4164982212834
2672021-09-27 06:11:37tolueneMD17uKREGtf1000080002000200000.2171870.003723504:03:0000:03:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2211799473905,0.2185811400335,0.2122060888652,0.2144672340954,0.2195022003862
2682021-09-27 06:11:37tolueneMD17uKREGtf500004000010000200000.0411970.000492345:51:0000:25:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0408141838829,0.0417521022429,0.0410237472856
2692021-09-27 06:11:37tolueneMD17uKREGtf1008020200005.3050930.5583161000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)5.1368711219154,5.1159775723829,5.0392162115728,5.5350498688505,4.7279071141511,4.9000923454798,6.7192820428856,5.1297192301385,5.5741955524763,5.1726192690836
2702021-09-27 06:11:37tolueneMD17uKREGtf25020050200004.4846690.2913991000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)4.4971755853283,4.4733292957634,4.1826097311517,4.8635479793984,5.1103776680683,4.201700379624,4.3964556202516,4.3176568085927,4.4659250460963,4.3379110216264
2712021-09-27 06:11:37tolueneMD17uKREGtf500400100200003.2611500.2562751000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.2661041573067,3.1672795632599,3.9464293444855,3.1385013775826,3.1016056983142,3.3487164227959,3.1761407899593,3.1926848098737,3.032733146822,3.2413009351843
2722021-09-27 06:11:37uracilMD17uKREGtf1000800200200000.4731780.0132971000:01:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.4777307470537,0.4586611422871,0.4840572604012,0.4809189401994,0.4728507123697,0.4776567262222,0.494863948154,0.4714101183569,0.4480862610782,0.4655405346539
2732021-09-27 06:11:37uracilMD17uKREGtf1000080002000200000.0480700.001364503:57:0000:01:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0480300585155,0.0479572748223,0.0465120235056,0.0475935170075,0.0502556289212
2742021-09-27 06:11:37uracilMD17uKREGtf500004000010000200000.0118730.001439326:45:0000:23:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.010505584295,0.0117376180338,0.013374610985
2752021-09-27 06:11:37uracilMD17uKREGtf1008020200003.6302020.3674061000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.3748017421666,3.3507805542211,4.467160843831,3.9275152638052,3.3765741943877,3.6993522493691,3.8521952563028,3.3071922382497,3.546268252566,3.4001790865505
2762021-09-27 06:11:37uracilMD17uKREGtf25020050200002.3306500.2461571000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.7004587396829,2.2246482928758,2.2330858733127,2.1920456934042,2.1295552807791,1.9837349695792,2.5303733940831,2.3758749311435,2.2154144685039,2.7213053709765
2772021-09-27 06:11:37uracilMD17uKREGtf500400100200000.9199370.0587721000:00:0000:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.8987404365876,1.0321100249696,0.9082119706295,0.8403315463078,0.98209275481,0.9570609835733,0.9394714283072,0.8974605929795,0.8925175265674,0.8513758117599
2782021-09-27 06:11:37aspirinMD17DPMDtt1000800200200002.0619764.0899130.1185010.0890622041:02:0008:34:00GPU (Tesla V100-SXM2-32GB)2.0339960617635,2.0109607668166,2.1381934430539,2.1599638197272,1.9959373437637,1.9300665668973,2.004459020268,2.0921375511998,2.2995309552332,2.3795333804095,2.0368474356669,1.9584065645229,2.1614714302045,1.9286514759316,2.068911677642,1.9432151426636,2.0473167658978,1.9626059789563,2.0235257378694,2.06379195661653.9769233387438,4.1942969940489,4.0609562122157,4.1336191217189,4.0207000394056,4.0498532909782,4.0338345556014,4.1509023319267,4.1409242516603,4.0873830693062,4.129298699058,4.1714255025136,3.9345090498451,4.1082395997226,4.0273616705605,4.0131944482454,4.1972483460669,4.0663221902888,3.9981619052448,4.3031141205392
2792021-09-27 06:11:37aspirinMD17DPMDtt1000080002000200000.4687711.1612840.0256160.0115901020:48:0008:49:00GPU (Tesla V100-SXM2-32GB)0.5143655117775,0.4737237360299,0.4987725727074,0.4580316326057,0.4475274959137,0.4528929145092,0.4832782522391,0.4362148680742,0.4802394769038,0.44266462756471.1834277942141,1.1557274668818,1.1545581527358,1.1484340454871,1.1604489849852,1.1488554156833,1.1559313272536,1.1778826864671,1.1654565180591,1.1621181301504
2802021-09-27 06:11:37aspirinMD17DPMDtt500004000010000200000.3033310.9586100.0047100.007099305:15:0008:00:00GPU (Tesla V100-SXM2-32GB)0.2999822259826,0.3012950773037,0.3087164862850.9518895844076,0.966034623189,0.9579051721749
2812021-09-27 06:11:37azobenzeneMD17DPMDtt1000800200200000.7925472.3827420.0387020.0712102016:08:0010:52:00GPU (Tesla V100-SXM2-32GB)0.7669779367804,0.7947597103906,0.7770161979424,0.742116337021,0.8593644294528,0.7885649279404,0.8809359306951,0.781913113289,0.7832565788241,0.7727151835012,0.7966576324676,0.8057048030301,0.8225062811646,0.7597815578535,0.7305892643467,0.7803355436635,0.7650732518935,0.8646451611879,0.7902111748324,0.7878125093942.324936887705,2.5416225198706,2.4344155316073,2.3429693672001,2.4251262901138,2.3155399777169,2.4801022942338,2.4308772477294,2.2858807989355,2.3892431851736,2.3405657893139,2.3900504784821,2.4099560726817,2.2921866634681,2.3524599051155,2.3164208072563,2.4139562355682,2.4925399098595,2.3757612344249,2.3002280474818
2822021-09-27 06:11:37aspirinMD17GAP-SOAPtt25020050200003.6568646.344010103:46:0010:45:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.6568639216.344010466
2832021-09-27 06:11:37azobenzeneMD17DPMDtt1000080002000200000.2131780.6418280.0131000.0174001000:57:0011:16:00GPU (Tesla V100-SXM2-32GB)0.2152193791249,0.1969547521402,0.215065052996,0.2160591020523,0.2072564898654,0.2096338495505,0.2453037356001,0.2057881685612,0.2177925566039,0.20270388245550.6601758302832,0.6524829841739,0.6432978934486,0.6712909710435,0.62688397099,0.6555135404589,0.6322514876887,0.6200500446746,0.6333894756506,0.6229432515346
2842021-09-27 06:11:37azobenzeneMD17DPMDtt500004000010000200000.1327360.5021940.0017560.005845347:00:0010:13:00GPU (Tesla V100-SXM2-32GB)0.1320747053573,0.1314069058786,0.13472740073690.5046777379569,0.4955166931136,0.5063868044961
2852021-09-27 06:11:37benzeneMD17DPMDtt1000800200200000.0797680.5458690.0016620.0197232039:09:0004:07:00GPU (Tesla V100-SXM2-32GB)0.079774509657,0.0823753938007,0.0828349044292,0.0778189831009,0.0795904186274,0.0796323466566,0.0791577271867,0.0801807897662,0.0768135153564,0.0776839461098,0.0793479234333,0.0803559134393,0.0820120694804,0.0810746095198,0.0785292198435,0.0800494339317,0.0773890639056,0.0795143354374,0.0817887633912,0.07943853149860.5479411811704,0.5490812271159,0.5501420895557,0.5487593168473,0.5570761699998,0.5402579327064,0.5447074451871,0.5563656075617,0.5420585795329,0.5383084356156,0.5811676702591,0.5221695214661,0.5930154453737,0.5387918040706,0.5480350917348,0.5214126187017,0.5058129287744,0.5612844067397,0.5239074934333,0.5470770498654
2862021-09-27 06:11:37benzeneMD17DPMDtt1000080002000200000.0452920.3436810.0005290.0022281057:47:0004:14:00GPU (Tesla V100-SXM2-32GB)0.045576396496,0.0461372842193,0.0447447654884,0.0452600400959,0.0451988086828,0.0448485814331,0.0448764171254,0.0461207062669,0.0454464906703,0.04471231442650.3423892344637,0.3427964559519,0.3477056555895,0.3459086089597,0.344122667951,0.3448852396707,0.3416704543745,0.3399996221346,0.3427047181212,0.3446244239734
2872021-09-27 06:11:37benzeneMD17DPMDtt500004000010000200000.0431760.3327850.0004580.001221304:24:0003:49:00GPU (Tesla V100-SXM2-32GB)0.0435372448467,0.0426609823229,0.04333049673460.3316574811824,0.3340813037953,0.332614896061
2882021-09-27 06:11:37ethanolMD17DPMDtt1008020200001.6517457.8579210.1280720.4082233053:00:0003:00:00GPU (Tesla V100-SXM2-32GB)2.1765422037188,1.7070829986929,1.5446557420464,1.5781008884055,1.6237868608453,1.5804420150613,1.6083439204373,1.5959410049067,1.4838961440901,1.6112847978887,1.6970996604908,1.8519824467882,1.760492767565,1.6882833765626,1.620681533596,1.7613728632577,1.5843752647683,1.5903469553015,1.6796578914226,1.5432128315396,1.5755411247516,1.7281819967053,1.5855527105721,1.5728187313868,1.5088402867074,1.5922095368504,1.6461306428126,1.7047339495147,1.6633864418628,1.68737575861069.1797952465942,7.8842533294434,7.3343442487443,8.0227964821945,7.4345875327793,7.3701473104566,7.7864676089153,7.6707272541927,8.0360458265769,7.8024136701195,7.8067201941138,8.0365857912712,7.616936157688,7.5326177900129,7.4427644483501,7.9555180690429,7.5088260807362,7.7623090815324,8.2037307788536,7.173756850307,7.4290468738898,7.9314072131725,7.7622618822633,8.4020894372663,7.7989031751224,8.2589746672436,8.4656198840403,8.1046381527985,7.8444874771554,8.1788688274376
2892021-09-27 06:11:37ethanolMD17DPMDtt25020050200000.7821194.2757040.0361960.2372403023:15:0002:56:00GPU (Tesla V100-SXM2-32GB)0.7549163800987,0.8070764457177,0.7930215327513,0.8668880763286,0.8202019347749,0.7838102355634,0.8227562835392,0.7150489252149,0.7849925643351,0.7546437933515,0.7767780141282,0.8138811842838,0.7823517801639,0.7856099024816,0.7825310296423,0.7723696520294,0.7893471878973,0.7391161509705,0.7968101399146,0.8318243328073,0.7372238135645,0.7682709122573,0.8130016042387,0.7920917381976,0.809487596043,0.7122081976674,0.7466495463332,0.8170719505342,0.7207645928155,0.77281557048614.3612437514838,4.5267826367376,4.3593171581695,4.4316001047134,3.8141219444309,4.4114124707736,4.4363399131622,3.964672406579,4.2549393443151,4.3636578308341,4.3004274607108,4.4774571707029,4.1594914109258,4.0720684993172,4.6487799771685,4.5432640489069,4.0580585792613,4.3760011241782,4.2461191286294,4.1693662575826,3.8128534172009,4.4959535265477,4.0044435815343,4.1758737939737,4.411909497028,3.7449424810801,4.2001171682962,4.5470393969629,4.4963627630549,4.4064979029155
2902021-09-27 06:11:37ethanolMD17DPMDtt500400100200000.4860532.6721110.0644710.1746623013:10:0002:56:00GPU (Tesla V100-SXM2-32GB)0.4945611453637,0.4418105266595,0.492876933839,0.4311107019442,0.5086611694437,0.4653433929017,0.5171509739377,0.6063390597714,0.436291926893,0.4035097236673,0.498056974685,0.4350049458194,0.4118999117819,0.4352913313377,0.4946501091956,0.4942288974282,0.4628502948905,0.6156450386669,0.6255215837718,0.4203973180313,0.5978535507852,0.4740474008644,0.4594378405076,0.5012440215901,0.6012856242047,0.4518897325678,0.5068195532505,0.4121659211941,0.4373137203946,0.4483276201242.8411855801558,2.615178340746,2.4697484322929,2.590537235843,3.0494481755213,2.5384393750378,2.848916526275,2.9991458543689,2.4510414250128,2.6332241261419,2.5307342338835,2.4091953928053,2.6172768793418,2.8422908365507,2.7538912519826,2.700303527088,2.5905214647478,2.7190972810351,2.9308654655019,2.5040653373806,2.9324548096988,2.6221210673293,2.6905465874748,2.6489078330512,2.5759376788859,2.7892249239415,2.7275361976468,2.4858076346222,2.3693110377382,2.6863710264541
2912021-09-27 06:11:37ethanolMD17DPMDtt1000800200200000.3085731.6509070.0602160.0688262029:16:0003:02:00GPU (Tesla V100-SXM2-32GB)0.3414021106789,0.2768787168299,0.2898998752169,0.280329489247,0.360732167701,0.361593291724,0.3696300246092,0.3716582438203,0.2963161575003,0.265482486157,0.283093035,0.2689623487462,0.2525167824221,0.290390923479,0.2598255523726,0.5012278319154,0.2750176164755,0.2752857037064,0.2552733298826,0.29594162322961.6121010798295,1.6730039628826,1.7855064065532,1.6718032726722,1.6207289824334,1.7507312326805,1.6249990580805,1.7391396411613,1.5469356397888,1.6732952090127,1.5643024699682,1.6234823023391,1.6204324568778,1.5995881745515,1.5876236885538,1.5708693733107,1.6218477313653,1.6572207140701,1.717418946967,1.7571040039047
2922021-09-27 06:11:37ethanolMD17DPMDtt25002000500200000.1563230.8031040.0151000.0293651026:11:0003:09:00GPU (Tesla V100-SXM2-32GB)0.1455587741593,0.1796734798744,0.1324082605864,0.1586335892318,0.1663053149763,0.1729530560734,0.1674462754998,0.1425340989898,0.1463780643262,0.15134160089460.7727823040623,0.784377504015,0.7730952004287,0.8413324764511,0.8287246400765,0.7564472041464,0.808418790738,0.8334930397822,0.817025991471,0.815342077547
2932021-09-27 06:11:37ethanolMD17DPMDtt500040001000200000.1178810.5742130.0234420.0139051059:46:0003:06:00GPU (Tesla V100-SXM2-32GB)0.1046854374593,0.1123195553836,0.1082420856744,0.1173253227531,0.1824347372781,0.1038797274218,0.1218185578853,0.1043833810922,0.1145096866467,0.10920765322960.5653756765269,0.5839615604393,0.5901961384871,0.5894787829543,0.5890453963992,0.5620413840929,0.5753000004344,0.5498023488359,0.5636022137673,0.5733269905447
2942021-09-27 06:11:37ethanolMD17DPMDtt1000080002000200000.0900670.4718020.0054730.0226551057:30:0003:08:00GPU (Tesla V100-SXM2-32GB)0.090176730598,0.0861950568369,0.0876649075321,0.0962680825104,0.0963978870981,0.0975940042372,0.0873244554584,0.0813825895197,0.085114591459,0.09254880390290.4912104025965,0.4725443566208,0.4546935602974,0.4992334129895,0.4565123331119,0.5143183143106,0.466827858079,0.4433599621562,0.4559866646156,0.4633341261292
2952021-09-27 06:11:37ethanolMD17DPMDtt25000200005000200000.0766380.4041080.0052420.009075517:25:0002:59:00GPU (Tesla V100-SXM2-32GB)0.0728374876943,0.0857461851485,0.0763109517148,0.0741475233181,0.0741478737330.4010834024877,0.4202668827447,0.4003765324434,0.4001203648324,0.3986908956965
2962021-09-27 06:11:37ethanolMD17DPMDtt500004000010000200000.0727610.3837790.0020350.010050353:17:0002:56:00GPU (Tesla V100-SXM2-32GB)0.073113927395,0.0745961490161,0.07057214092420.3907500613031,0.3883268590906,0.3722589086532
2972021-09-27 06:11:37malonaldehydeMD17DPMDtt1000800200200000.4325162.0361830.1229980.1027122058:56:0003:08:00GPU (Tesla V100-SXM2-32GB)0.9158719749336,0.4168667491799,0.4217178899125,0.3989951006572,0.4885253979071,0.3721272005674,0.3656183092325,0.3873834490372,0.3522439445975,0.3786511284553,0.388863010372,0.3902286265976,0.3891406212763,0.4180552456837,0.4878823777244,0.3930895062988,0.5393635469641,0.3926539676635,0.3761594710557,0.37687571214112.1574331311163,1.9627616284246,2.0463435641723,2.0879665030056,2.1849408363012,2.2137815293843,1.9711112289018,2.0249467600017,2.1056915043214,1.8651885932783,2.0178778437776,2.1378403801895,1.9065800805346,2.0687957761955,2.036992144528,2.0573972768729,1.923680603228,1.8410468404481,2.0070778165493,2.106209181907
2982021-09-27 06:11:37malonaldehydeMD17DPMDtt1000080002000200000.1794660.6522950.0593850.0376881058:51:0003:13:00GPU (Tesla V100-SXM2-32GB)0.1505020101765,0.1824188499686,0.3097887007121,0.1203619062122,0.1196374072752,0.172937293214,0.1280568693681,0.2000552450101,0.1709933052971,0.23991176989990.6286414804636,0.6869261230597,0.7277863982535,0.6364031897923,0.6317192684504,0.6075560428768,0.619139683785,0.6541264460112,0.640767405033,0.6898809583202
2992021-09-27 06:11:37malonaldehydeMD17DPMDtt500004000010000200000.0991240.5290900.0024020.013456301:28:0002:56:00GPU (Tesla V100-SXM2-32GB)0.1004838641162,0.1005382688687,0.09635082888330.5239239151387,0.5443639543572,0.5189821825062
3002021-09-27 06:11:37naphthaleneMD17DPMDtt1000800200200000.3498821.5492070.0224620.0449132050:41:0006:40:00GPU (Tesla V100-SXM2-32GB)0.3413831003577,0.4022601755765,0.3239070452996,0.3784837439903,0.3216717132191,0.3484427014591,0.3250560055192,0.3762068133234,0.3438228315548,0.3387144706584,0.3672550493625,0.3427735865269,0.37224080338,0.3257522304935,0.3655246139404,0.3269999934864,0.3378534336558,0.3426242406511,0.3736046099217,0.3430530696131.5940115970492,1.5627181418836,1.6124380694882,1.5321811583235,1.5193503764348,1.6098826303227,1.4980430361188,1.5318345362844,1.4796189665623,1.4973440937163,1.5411268593708,1.5351132962638,1.522580655941,1.5542703084693,1.6229977298491,1.5185524095301,1.5716392098917,1.6352975551839,1.5298283120895,1.5153052826471
3012021-09-27 06:11:37naphthaleneMD17DPMDtt1000080002000200000.0991360.4639010.0015130.0109561008:58:0007:02:00GPU (Tesla V100-SXM2-32GB)0.1007212394852,0.098308561823,0.0965178106219,0.1002090220872,0.0987903543825,0.1004202450216,0.101018886453,0.0992372104166,0.0990196440398,0.09712126566930.451883870829,0.4711899853404,0.4637472938894,0.4817667190396,0.4744851506497,0.4734390188513,0.4636071487577,0.4527942316086,0.4521526238904,0.4539454149157
3022021-09-27 06:11:37naphthaleneMD17DPMDtt500004000010000200000.0848080.3984300.0028490.003193327:14:0006:11:00GPU (Tesla V100-SXM2-32GB)0.0877347337541,0.0820431651249,0.0846471496620.4010318255113,0.399392548054,0.3948665700749
3032021-09-27 06:11:37paracetamolMD17DPMDtt1000800200200001.1783213.3690180.0806360.0986662026:59:0008:12:00GPU (Tesla V100-SXM2-32GB)1.1008787988362,1.0963500640489,1.1379916428332,1.2960579565672,1.1792120771231,1.2976250222417,1.2658370232272,1.1406087561812,1.0588811906568,1.128467669325,1.1460974460069,1.2058341885167,1.1102123732812,1.2269762453452,1.1581514387734,1.1136634799021,1.1622568840144,1.2783316171693,1.1175557333977,1.34543800063373.3226734418288,3.2872254467192,3.298524433148,3.5395776184952,3.4991535857291,3.447219014715,3.5165003777751,3.2985943906565,3.1851817494157,3.3820097761422,3.3444019782347,3.3354015739508,3.1898350760585,3.4477992268149,3.3659106524647,3.3382670286693,3.4334753552459,3.471271311538,3.317642667732,3.3596917237782
3042021-09-27 06:11:37paracetamolMD17DPMDtt1000080002000200000.2803520.8783330.0088700.0251101038:48:0008:24:00GPU (Tesla V100-SXM2-32GB)0.2767430561362,0.2845598374455,0.2700409751398,0.2852786358122,0.2669239006766,0.2730194577287,0.288029461766,0.2959726671512,0.2795871142627,0.28336593302930.8940654451841,0.8870547247681,0.846457592096,0.8563325655804,0.8603090486474,0.86514335336,0.855754806653,0.9014351340224,0.9242261516779,0.8925556064282
3052021-09-27 06:11:37paracetamolMD17DPMDtt500004000010000200000.2083700.6929150.0058020.008146315:39:0007:33:00GPU (Tesla V100-SXM2-32GB)0.2016748443488,0.2115222255072,0.21191441592780.684600597443,0.7008819727078,0.6932631020145
3062021-09-27 06:11:37salicylicMD17DPMDtt1000800200200000.5606342.0999490.0711150.0755212026:10:0005:55:00GPU (Tesla V100-SXM2-32GB)0.5556544820549,0.5109065446184,0.6290971053256,0.480665319165,0.5259020001786,0.4961534340092,0.7129912871886,0.5147995282631,0.6363318194588,0.5883142827815,0.5170084302866,0.5675347263201,0.6623549768941,0.6138296184161,0.5329991816664,0.6306822491679,0.5350961704155,0.4277712063197,0.4865797230476,0.58801296556792.1343917524282,2.1175510756618,2.0968375436575,2.1263246770524,2.0657542650677,1.9679633674128,2.0220145582859,2.0044932858563,2.1715159158037,2.1700325973915,2.1199639029513,2.2089825267305,2.0573529699581,2.1035099259749,2.272343583219,2.0004613875218,2.1644344160619,2.0877588229599,2.0499727092134,2.057315911764
3072021-09-27 06:11:37salicylicMD17DPMDtt1000080002000200000.1854270.6393300.0294350.0234881023:32:0006:01:00GPU (Tesla V100-SXM2-32GB)0.2138936800693,0.1441755756452,0.2088684314428,0.1817736609645,0.2001480471527,0.1964243995893,0.1427381711956,0.2047007980592,0.2135505977994,0.14800140401760.6628747182086,0.6119014640322,0.6204989661831,0.6460537722784,0.630830128693,0.6339789281235,0.6150460631988,0.6370124269179,0.6455350035238,0.6895708492191
3082021-09-27 06:11:37salicylicMD17DPMDtt500004000010000200000.1088340.5260650.0079700.003621334:45:0005:32:00GPU (Tesla V100-SXM2-32GB)0.1058122038836,0.1028167629913,0.1178727486530.5272357674695,0.522003233926,0.528956583775
3092021-09-27 06:11:37tolueneMD17DPMDtt1000800200200000.4252521.4103850.0768940.0541152024:16:0005:13:00GPU (Tesla V100-SXM2-32GB)0.4682268897701,0.3524703710252,0.374142922312,0.3957663104573,0.5666858588512,0.373838279169,0.3440010609367,0.5781876755525,0.3440253160431,0.5650465590234,0.4295556590153,0.4019009908014,0.3803250325142,0.3542023685748,0.5065810632122,0.3965293594332,0.4441501378041,0.4219431518112,0.3463972199218,0.46105876829551.3692403284616,1.4233324288197,1.3582205234685,1.4772453293089,1.4909939967076,1.3228441712827,1.3361650265157,1.3766390108981,1.3756719854149,1.4133342660858,1.3567533906585,1.4692335972019,1.4087894321403,1.436553230121,1.4363679584792,1.4010266089419,1.5094748694423,1.4275643687528,1.3514267254207,1.4668307182466
3102021-09-27 06:11:37naphthaleneMD17PhysNettt500004000010000200000.2440440.4835860.0038280.007728331:57:0004:48:00GPU (Tesla V100-SXM2-32GB)0.2401191294026,0.247767634598,0.24424527193750.4819078411795,0.4768352584587,0.4920146936046
3112021-09-27 06:11:37azobenzeneMD17GAP-SOAPtt1008020200003.7435728.708471126:38:0006:56:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)3.7435724298.708470895
3122021-09-27 06:11:37tolueneMD17DPMDtt1000080002000200000.1195410.5328590.0118130.0122031057:12:0005:24:00GPU (Tesla V100-SXM2-32GB)0.1222924144913,0.1145712945259,0.1177655214284,0.1522771827924,0.1164158867235,0.1163567201614,0.1154415637679,0.1136529016016,0.1135041303435,0.11312988750910.5360348404979,0.5182105771299,0.542029994578,0.5471733651047,0.5500588188348,0.5289841540385,0.537201583319,0.5343593565254,0.5151896130745,0.5193518388022
3132021-09-27 06:11:37tolueneMD17DPMDtt500004000010000200000.1011220.4721860.0012300.003858336:51:0005:14:00GPU (Tesla V100-SXM2-32GB)0.1020233276143,0.0997203793121,0.10162257275160.4718696539525,0.4761915953634,0.4684954266915
3142021-09-27 06:11:37uracilMD17DPMDtt1000800200200000.3507942.2759810.0121950.0844242031:09:0004:22:00GPU (Tesla V100-SXM2-32GB)0.3630935388847,0.336704819032,0.3449974116255,0.3554505693223,0.3649891201558,0.3530991920618,0.3459058658856,0.3411466950284,0.3464701246536,0.3366143134015,0.3781029987497,0.3437803698877,0.3567338743237,0.3522811256867,0.3448637223863,0.3272799940219,0.341101792763,0.3568903456851,0.3662121078151,0.3601571147772.2426153310013,2.2133260694397,2.1867257523631,2.2823227983314,2.299173914075,2.2685673188343,2.3925020038713,2.2603791441808,2.2631000227034,2.2471307285108,2.5219353746385,2.3346305570877,2.1891071283695,2.3006369035408,2.2489900594187,2.1236042138757,2.3221693497147,2.3185685246304,2.3060997029073,2.1980413032217
3152021-09-27 06:11:37uracilMD17DPMDtt1000080002000200000.0973820.5876370.0051130.0138931048:27:0004:21:00GPU (Tesla V100-SXM2-32GB)0.0915597767864,0.0984183589009,0.1055312365593,0.1005947427521,0.0924789346387,0.1047026001999,0.0933356791909,0.0951525011321,0.0992572874524,0.09279016084880.5863786204944,0.5841865212879,0.5905049049455,0.5790542567168,0.6180871798271,0.5807568624048,0.5747794566574,0.6055738319849,0.5811797844462,0.5758692022636
3162021-09-27 06:11:37uracilMD17DPMDtt500004000010000200000.0730660.5039410.0007310.001589323:27:0004:03:00GPU (Tesla V100-SXM2-32GB)0.0739038881602,0.0725562115582,0.07273838898240.5057635427569,0.5028484963973,0.5032110749031
3172021-09-27 06:11:37aspirinMD17PhysNettt1000800200200000.7835522.1755620.0317410.1189672032:01:0005:36:00GPU (Tesla V100-SXM2-32GB)0.7278530446576,0.785454606667,0.8163746559524,0.7708951147281,0.7772942981603,0.7859816024844,0.8586453765902,0.748055415257,0.7827321798003,0.8161479852773,0.8100776333756,0.7612837213612,0.7713703331973,0.7922709634558,0.8330106239191,0.7787743659764,0.7923452503503,0.7436549959459,0.7537600966685,0.76505554937432.0265436198212,2.0397770090387,2.3397108779697,2.059315051939,2.1994029368595,2.1095857570574,2.388652165118,2.1744347112957,2.1606656917177,2.2380263306088,2.2236276791466,2.215947335018,2.019940110155,2.2380179819616,2.4176875962532,2.1454335215423,2.0064750332577,2.2573942363753,2.1519777142951,2.0986294118299
3182021-09-27 06:11:37aspirinMD17PhysNettt1000080002000200000.4181590.8207670.0342570.0443931057:43:0005:34:00GPU (Tesla V100-SXM2-32GB)0.3814243109909,0.3930916718687,0.374981167355,0.4314527139595,0.4086809844706,0.4034895855735,0.4126873375875,0.4790613543298,0.4667293385793,0.42999121064180.8120988662444,0.7811088030832,0.769997955708,0.8436768477437,0.8064698404395,0.7824834949159,0.7822223402663,0.8778962887818,0.8916164504672,0.8600973743154
3192021-09-27 06:11:37aspirinMD17PhysNettt500004000010000200000.4097070.7387900.0077960.020160233:24:0005:31:00GPU (Tesla V100-SXM2-32GB)0.4152195807621,0.40419381180080.7530454355299,0.7245343339189
3202021-09-27 06:11:37azobenzeneMD17PhysNettt1000800200200000.8692181.7912270.0308090.0964262008:13:0006:11:00GPU (Tesla V100-SXM2-32GB)0.8873513453982,0.8933765880015,0.8455652015036,0.9082387089658,0.8473755552294,0.9180158107653,0.8227519072269,0.8642169557485,0.8533231266135,0.8892925813944,0.8678372002003,0.8125882562997,0.9105568101641,0.8778253641674,0.8942264241981,0.8440790022745,0.8510801375015,0.8927704125495,0.8235531047766,0.88033369349261.7961150865763,1.8738156944222,1.7538143435091,1.9504591034754,1.8572714704641,1.7940620881475,1.7828823175159,1.9146151680435,1.8377549959472,1.6581036168874,1.7103868497684,1.6977087985248,1.8413324354047,1.6598974441705,1.8197715118097,1.8121727534626,1.7562822628725,1.9763111228742,1.6785531115186,1.6532236732932
3212021-09-27 06:11:37azobenzeneMD17PhysNettt1000080002000200000.4388460.7828650.0332750.033138738:43:0005:11:00GPU (Tesla V100-SXM2-32GB)0.4066335385437,0.4107131723316,0.4933173757113,0.4518775049202,0.4564298360394,0.449522891176,0.40343043039010.7541313445656,0.7884237866595,0.7992293021573,0.8126336651813,0.8126813694372,0.790366712303,0.7225904916923
3222021-09-27 06:11:37benzeneMD17PhysNettt1000800200200000.1646800.6669740.0116000.0292032035:46:0003:55:00GPU (Tesla V100-SXM2-32GB)0.1719602614453,0.1706683176445,0.1654477676104,0.1854427353405,0.1547439916209,0.1554938550013,0.1546292822654,0.179578640132,0.1747929508982,0.1548438742013,0.1491944247487,0.1635732437633,0.154677560236,0.1661940626452,0.1506399737084,0.182696843136,0.1718598266474,0.1764894608951,0.1482589726632,0.16241054508470.6868739070493,0.6680793903225,0.6943213350004,0.7060785942775,0.6000229093244,0.6532912116279,0.6880553095077,0.7089665856887,0.6797000048877,0.6294843787879,0.6473480921333,0.6304357428571,0.6768977650953,0.6721217410317,0.6408474376024,0.7076398991397,0.6618563224201,0.6728207426159,0.6754315584144,0.6392130713133
3232021-09-27 06:11:37benzeneMD17PhysNettt1000080002000200000.1446420.5363810.0033450.0078971029:39:0003:57:00GPU (Tesla V100-SXM2-32GB)0.1430165237168,0.1492273524982,0.1458893849078,0.1398181961236,0.1409156627613,0.1410013488469,0.1481745137544,0.1450370261975,0.1452207866833,0.14812029740210.5333565099432,0.5382416456486,0.5411543069828,0.5276582752696,0.5325134191489,0.5259679222356,0.5532837247192,0.533139443925,0.5418680579482,0.5366218917109
3242021-09-27 06:11:37benzeneMD17PhysNettt500004000010000200000.1478640.5460360.0015590.009701301:14:0003:56:00GPU (Tesla V100-SXM2-32GB)0.1495974883117,0.1474166163375,0.14657840703210.5542296213068,0.5353245614608,0.548552328282
3252021-09-27 06:11:37ethanolMD17PhysNettt1008020200000.9079133.9945020.1258810.3792503014:03:0003:33:00GPU (Tesla V100-SXM2-32GB)0.8620433584129,0.7437750467348,0.9591667340984,0.8312744570331,0.9798589449787,0.7797330621358,1.0092609370475,0.9405499374918,0.9021143820427,0.9561553750967,0.9448826264162,0.9309955786737,0.7255172266354,0.7525369856916,1.0252539265891,1.0031064298869,0.8935374608348,0.791020800933,0.9024434130117,0.7895208767461,1.1570985627855,0.8624531010228,0.7167032140115,1.049425059292,1.2496310783189,0.7651365566637,0.9989698214599,0.8220292524532,0.9523756339486,0.94082807111983.7825441210941,3.2560343599825,4.2517727336467,3.2874017246408,4.1008675335469,4.0587880403424,4.6395904524578,4.0383496900035,4.0478183780238,3.9160192658234,4.2864654027429,3.7192438696301,3.4376286927283,4.0342512095568,4.1125593125505,4.0622482222922,4.0353982721542,3.8570738231805,4.2809989655932,3.5762055344318,4.7610010415868,3.8755261610411,3.8634331420646,3.9183364122269,4.982395613664,3.9230935381483,3.9382056447291,4.165757343691,3.5902637149455,4.0357890671588
3262021-09-27 06:11:37azobenzeneMD17ANItt500004000010000200000.3101260.6980350.0153840.027235349:10:0000:04:00GPU (Tesla V100-SXM2-32GB)0.292376184573,0.3183795848879,0.31962097140620.6666326795724,0.7122527977025,0.7152181411172
3272021-09-27 06:11:37ethanolMD17PhysNettt25020050200000.4631622.5082160.0290110.1326213031:28:0003:35:00GPU (Tesla V100-SXM2-32GB)0.4285654057979,0.4409073668209,0.4825357027281,0.4767867323432,0.4722703192484,0.4594686659978,0.4393445210292,0.4507065854244,0.4199698145264,0.4523350230789,0.4282962394954,0.4785470620615,0.4280920555393,0.4623714464323,0.4845693976348,0.4641276423846,0.5232916456924,0.4486928077537,0.4883385512353,0.4550750363515,0.514826200374,0.4874569203963,0.4239449394484,0.4689191708155,0.4398793084013,0.4716883590273,0.5403269410286,0.4481289419254,0.4569403918926,0.45844435143352.3869361410755,2.3733525257254,2.6429405434294,2.5174310845161,2.5183694077022,2.6631471743219,2.4259943363754,2.4953492674467,2.3629632891057,2.4488411567794,2.3628943176651,2.8231123400765,2.501152575318,2.507704476053,2.6693864343652,2.3080748295342,2.6995979964824,2.5363659201981,2.5682605022523,2.605259695339,2.5753435750753,2.5337834216268,2.3858369741396,2.3799047130063,2.31812366924,2.347477300576,2.6113395774955,2.7386279905542,2.4453070274912,2.4936130561395
3282021-09-27 06:11:37ethanolMD17PhysNettt500400100200000.2911611.6847850.0272880.1288363052:39:0003:34:00GPU (Tesla V100-SXM2-32GB)0.2978275591508,0.2854982654123,0.2758848241046,0.292707063962,0.26635683547,0.2869387808723,0.3331603399102,0.259562483248,0.2960275079744,0.2904630028259,0.2895337497724,0.2884026459559,0.2944765859747,0.2831727455082,0.3119669083623,0.3324244476463,0.2803716202902,0.2978101578564,0.2729665923348,0.2545218768123,0.280431551986,0.2948703954839,0.3987910956209,0.3084435088726,0.2786108535533,0.2821267555871,0.2846101395269,0.2781718612066,0.2553124445314,0.28339571527991.7290273726199,1.6573176687068,1.560268258872,1.6071817388554,1.569656181182,1.6555749289317,1.7524322830559,1.5285341637287,1.9762175646595,1.7549120378609,1.7357542918831,1.5892012636457,1.6910823822361,1.6734323894614,1.8580733042135,1.7564855579948,1.6114299576711,1.8739075047671,1.5338611343972,1.5384159426362,1.8666715758474,1.7160104215581,1.8868575737791,1.840711323685,1.5171334240954,1.6534779006287,1.7153389111671,1.5373896885305,1.4830646883485,1.6741198982902
3292021-09-27 06:11:37ethanolMD17PhysNettt1000800200200000.1720831.0507410.0169670.0947502010:29:0003:35:00GPU (Tesla V100-SXM2-32GB)0.1694415438272,0.1446254942919,0.1714841957529,0.153039432382,0.1642355713013,0.1529363678129,0.1703330137513,0.1875986879483,0.1884687862546,0.1806215121198,0.1874307400259,0.1766856848885,0.1581720476287,0.1452110215767,0.176859389062,0.2158093655449,0.1806365871807,0.1644476636896,0.1817522436262,0.1718722357981.0561226641925,0.9777473012963,1.0536388611773,0.9312070015001,1.0225573457498,0.9502192455732,1.0328224740338,1.0917465088704,1.185580202858,1.3180153421301,1.0332617532687,1.0793903807832,1.0149153675703,0.927374595964,1.0161226767187,1.1091479277362,1.072633482538,0.9328115101412,1.0502612792981,1.1592513904479
3302021-09-27 06:11:37ethanolMD17PhysNettt25002000500200000.1089240.5682780.0305840.0725861024:13:0003:36:00GPU (Tesla V100-SXM2-32GB)0.095980232733,0.0943846585535,0.088562289596,0.098294200631,0.1914853787731,0.1050777075679,0.0861999389504,0.114583183553,0.1153204946924,0.09935293930640.5951662532787,0.5278646173436,0.4527617031861,0.6236927137278,0.6843361536053,0.5209225059449,0.4826115167409,0.585460182359,0.6410878872967,0.5688789417118
3312021-09-27 06:11:37ethanolMD17PhysNettt500040001000200000.0822950.3689470.0059220.0261851019:34:0003:36:00GPU (Tesla V100-SXM2-32GB)0.0733552259572,0.0784062497625,0.0879972174989,0.0821154520457,0.0833211650159,0.0941551707251,0.0857723452552,0.0772270840923,0.079744123099,0.08085791604680.3769607146835,0.3967886320897,0.3618971942476,0.3548326917046,0.3674415625834,0.4046287794946,0.3479248631663,0.3387427366947,0.405126853767,0.3351215828571
3322021-09-27 06:11:37ethanolMD17PhysNettt1000080002000200000.0721670.2403420.0046230.0409741052:41:0003:33:00GPU (Tesla V100-SXM2-32GB)0.0732376192037,0.0697725669716,0.0766319822386,0.0739015218662,0.0681509143212,0.0818914873044,0.0661084234795,0.0716425082263,0.0683109377294,0.07202375559310.2288381936064,0.2217690013645,0.2290905727921,0.2902738154129,0.1980595797095,0.3340922226136,0.2195246080975,0.2440629157525,0.2245482445709,0.213160564252
3332021-09-27 06:11:37ethanolMD17PhysNettt25000200005000200000.0689610.1814460.0023820.026894547:47:0003:35:00GPU (Tesla V100-SXM2-32GB)0.0653834547578,0.0712422744899,0.0706169791717,0.0678107535094,0.06975088603380.1493733229764,0.1632891006719,0.1771077171429,0.2050282735275,0.2124295212622
3342021-09-27 06:11:37ethanolMD17PhysNettt500004000010000200000.0677020.1656190.0023810.041072326:15:0003:34:00GPU (Tesla V100-SXM2-32GB)0.066525867296,0.0704429052026,0.06613766839220.2130452239092,0.1420792880722,0.1417339755113
3352021-09-27 06:11:37malonaldehydeMD17PhysNettt1000800200200000.4322372.0566230.0687290.1398952018:43:0003:34:00GPU (Tesla V100-SXM2-32GB)0.4383337255135,0.432777606701,0.309165944929,0.5204022709047,0.4942423673943,0.4272040330323,0.5875064609158,0.46792800302,0.45343143762,0.4454902964421,0.4223306457021,0.3661924334062,0.405532851261,0.4161130813031,0.3582919990674,0.41704804569,0.3156080088868,0.4251043159516,0.4034756029744,0.53855946372582.1932418723543,1.9875429215408,1.8487001552825,2.3629612249157,2.2631220645189,2.0149515271354,2.1840934634483,2.1805125421306,2.0683695907918,2.0123647837816,2.0083973875705,1.9226398469448,1.9995681008328,1.9475223977856,2.1688538607663,2.1426726090913,1.815192552107,2.0291953105008,1.9197191143449,2.0628379825223
3362021-09-27 06:11:37malonaldehydeMD17PhysNettt1000080002000200000.1221320.5014180.0101550.0485711053:11:0003:34:00GPU (Tesla V100-SXM2-32GB)0.1073242108291,0.1207119476458,0.1464637093481,0.1189784984422,0.1180962411657,0.1148492573214,0.1209979319672,0.1220430835998,0.1242893210971,0.12756470261270.4254311071626,0.4443878672448,0.5452072393776,0.4728386313049,0.5268996609324,0.5151203951908,0.4834868862437,0.5164291383747,0.4933844656953,0.5909898320878
3372021-09-27 06:11:37malonaldehydeMD17PhysNettt500004000010000200000.0994430.2756780.0015880.032077333:23:0003:35:00GPU (Tesla V100-SXM2-32GB)0.1012317838985,0.0989000843063,0.09819742254240.3064894031071,0.2424696244209,0.2780736372015
3382021-09-27 06:11:37naphthaleneMD17PhysNettt1000800200200000.3870841.1601010.0233710.0816232029:12:0004:54:00GPU (Tesla V100-SXM2-32GB)0.421634305013,0.3968474485349,0.3617057151326,0.3539987722137,0.3848220126589,0.4122087647066,0.3904672533736,0.3875670916587,0.3701618228104,0.4119641552709,0.4307600853067,0.390614923643,0.3401750256581,0.3979365762408,0.3626479055414,0.3938470866967,0.3889408583335,0.3682994428414,0.3718808347399,0.40520930574271.2232736161144,1.2267195101761,1.1523971766578,1.0430406379331,1.1279901049389,1.2501046945206,1.2374209947805,1.1545788057753,1.0488760192776,1.2727797663616,1.2389737324596,1.1617109471418,1.0994752004038,1.3116308936479,1.0590357324538,1.1067934687167,1.0849013703532,1.0953103390545,1.0889693200312,1.218035347927
3392021-09-27 06:11:37naphthaleneMD17PhysNettt1000080002000200000.2615400.5637520.0168020.0493951012:03:0004:53:00GPU (Tesla V100-SXM2-32GB)0.2652921323836,0.2673046355591,0.3004514194976,0.2453186454768,0.2451921578332,0.2595687616235,0.2617122321657,0.2678388883089,0.2414034960006,0.26131270639450.5645766731311,0.5693583258889,0.6943610240142,0.5320380395771,0.5270658290966,0.5437743053627,0.5634482167593,0.571831566221,0.5203759285294,0.5506924990756
3402021-09-27 06:11:37paracetamolMD17PhysNettt1000800200200000.5781621.7244050.0214640.1196412027:55:0005:08:00GPU (Tesla V100-SXM2-32GB)0.555289224236,0.6006868084518,0.5780699375451,0.5856531492835,0.5564587392549,0.6280307074713,0.6143338299439,0.5911119887293,0.5774676659902,0.5841366428993,0.5592626512175,0.5774686898306,0.5647106186912,0.5936895139619,0.5663625156217,0.5968843471089,0.5604689128608,0.5673703327048,0.5424010166973,0.56338411344561.6201661007304,1.8425119973443,1.6182217605215,1.6705682182603,2.0997970488767,1.7028319500771,1.8677505268424,1.7372227949861,1.6820150670545,1.6674400444003,1.7841150850454,1.6702188377952,1.6718720492928,1.6945623775974,1.8872051822826,1.6876796364725,1.642108239327,1.6835198712137,1.654081795695,1.6042206163243
3412021-09-27 06:11:37paracetamolMD17PhysNettt1000080002000200000.3233120.7102140.0067170.0256461006:43:0005:11:00GPU (Tesla V100-SXM2-32GB)0.3237505912357,0.3277513495489,0.3246165054176,0.3349896788383,0.3116810473373,0.3229631345754,0.3164920099882,0.3209050627084,0.3302217666737,0.31975042021650.6881294749225,0.7587919579182,0.7079797182947,0.7375835241496,0.6915177458813,0.6840085037222,0.6940272943119,0.6902909488746,0.7151335964282,0.7346789038786
3422021-09-27 06:11:37paracetamolMD17PhysNettt500004000010000200000.3114520.6210900.0176650.059232302:10:0005:11:00GPU (Tesla V100-SXM2-32GB)0.2947423375429,0.3096771742735,0.32993748419170.5530045646335,0.6494984918455,0.6607673337709
3432021-09-27 06:11:37salicylicMD17PhysNettt1000800200200000.5469201.9100580.0422990.1965262038:40:0004:34:00GPU (Tesla V100-SXM2-32GB)0.5089792338358,0.5093478757768,0.5467262868761,0.5327901136623,0.5308343625645,0.5693218926612,0.5494950444296,0.626659813698,0.5453621428834,0.5314999929246,0.5137113306778,0.5087264261279,0.6371949827969,0.6409280704838,0.5544430121348,0.5171746064453,0.5610381964233,0.5239259907999,0.5021359966862,0.52810713648172.1338748746262,1.8993055994685,1.7133366256707,1.9828950829772,1.9382861816131,1.8066288304084,1.6821063883914,2.4352738593303,2.0184461664627,1.744794291352,1.7099151772333,1.7903434402724,2.231731701903,2.0657846308597,1.8676051374127,1.9081373965816,1.7523663567477,1.6817250516544,1.9280032791423,1.910601918697
3442021-09-27 06:11:37salicylicMD17PhysNettt1000080002000200000.2938900.7669370.0158760.0325171046:59:0004:47:00GPU (Tesla V100-SXM2-32GB)0.2953351643096,0.2845977521578,0.287631500237,0.2729157381577,0.2965235696459,0.2853529483996,0.2865269258284,0.3062246163025,0.331470958517,0.29231829126730.7182652479382,0.784305915285,0.719657419273,0.786914957953,0.7571178986938,0.7371384629975,0.7893237235644,0.7721062680466,0.8123166988741,0.7922240414345
3452021-09-27 06:11:37salicylicMD17PhysNettt500004000010000200000.2775210.6455870.0186660.058224359:14:0004:38:00GPU (Tesla V100-SXM2-32GB)0.2892509223694,0.2873161816182,0.25599612917090.6928588195619,0.6633516312464,0.5805495024488
3462021-09-27 06:11:37tolueneMD17PhysNettt1000800200200000.4160541.2366120.0110830.0465752027:25:0004:27:00GPU (Tesla V100-SXM2-32GB)0.4067958905053,0.4360444241924,0.4165443233193,0.4271987033577,0.4245434957989,0.4111154528881,0.4157233269752,0.4289103474923,0.4088793903524,0.4110424641445,0.3982133001812,0.4061200827761,0.4250067635783,0.4078681722082,0.4004486102714,0.4045291524101,0.4216334895632,0.433979995098,0.4118008519492,0.42468489974111.2028150807376,1.2829438188976,1.2598647845875,1.18678900143,1.2755940791731,1.1746060413616,1.2437827245285,1.2025467196458,1.2776108332016,1.2264293601188,1.186041344425,1.1871097274233,1.2413642240953,1.2382745801108,1.2049762142605,1.2034703615151,1.3090601962847,1.335447122299,1.201003859314,1.2925194700138
3472021-09-27 06:11:37uracilMD17PhysNettt1000800200200000.4569031.7003300.0733270.1775642044:15:0003:58:00GPU (Tesla V100-SXM2-32GB)0.4404079834433,0.4341201340845,0.4479803667469,0.4361236235445,0.5197679618989,0.4301269980991,0.4652401987933,0.433578669411,0.4027512958773,0.6800983513898,0.3432035279919,0.4017337039062,0.5162328946502,0.3937873378655,0.4793490731563,0.4314565103854,0.4544405684586,0.381592691903,0.5664906725631,0.47958130855041.6457449030433,1.8496388316719,1.6235646024096,1.6132416778421,1.8346592678603,1.617689588747,1.6418575784385,1.6874954120557,1.4878076615772,2.2644478361725,1.4856081101368,1.6934887112273,1.9641770896997,1.5186506803144,1.6359209843789,1.6375854211191,1.729878249053,1.6537212878963,1.7752377763285,1.6461759381199
3482021-09-27 06:11:37uracilMD17PhysNettt1000080002000200000.1574760.4833390.0041410.035476955:33:0003:20:00GPU (Tesla V100-SXM2-32GB)0.1628407455873,0.1609197473483,0.1557860727338,0.1483637464584,0.1579385409214,0.1576893621155,0.1575248418614,0.1559224570926,0.16030059011920.5684905091172,0.4707496009665,0.4823671123425,0.4475140266051,0.4936197583462,0.483882919248,0.4680548445937,0.4511731497359,0.4842006913863
3492021-09-27 06:11:37aspirinMD17ANItt1000800200200000.5625121.8743740.0330590.1093462035:35:0000:02:00GPU (Tesla V100-SXM2-32GB)0.5684993260285,0.5603169019453,0.6148871709139,0.5781912998537,0.5188480794045,0.4868392142053,0.5632552373503,0.5214729425749,0.5540567003166,0.5935498577738,0.6130081474535,0.5349258001137,0.5576560777171,0.6081422463022,0.5351719366487,0.5961840137812,0.5567614222857,0.5649505925262,0.5570050657473,0.56652029260181.828563338884,1.897776807823,2.0318555156703,1.9853075743469,1.7826805811581,1.6546368358758,1.6836267121137,1.782928561741,1.8632400457417,1.9521878188891,1.8910948412155,1.8408850057616,1.8225790189736,2.049455461404,1.8189698529202,1.9858288348042,1.9747048289989,1.7966969313065,1.8555486958157,1.9889093645764
3502021-09-27 06:11:37aspirinMD17ANItt1000080002000200000.2902940.8599080.0234410.0666371016:57:0000:03:00GPU (Tesla V100-SXM2-32GB)0.3437278183419,0.2723586571505,0.283019240825,0.3048067616769,0.2587009296532,0.2824193188179,0.2897661501376,0.3065439347661,0.2809362604526,0.28066270224051.0100439999008,0.8181597398673,0.8349601716277,0.9028499487117,0.780452355867,0.8403991680435,0.8552560471692,0.917172272687,0.8227936582205,0.8169921594728
3512021-09-27 06:11:37aspirinMD17ANItt500004000010000200000.2578730.7074260.0105930.029661333:23:0000:04:00GPU (Tesla V100-SXM2-32GB)0.2672985165279,0.2599114899551,0.24640807819990.7382476855349,0.7049497497923,0.6790800175075
3522021-09-27 06:11:37azobenzeneMD17ANItt1000800200200000.4813961.2759380.0551210.1038182022:57:0000:02:00GPU (Tesla V100-SXM2-32GB)0.4452861346357,0.4578473083392,0.5667543142559,0.4304876069368,0.4953458659033,0.4749917801049,0.5458047093355,0.4158475576699,0.5770798720018,0.4130509143457,0.5745820472207,0.4521634779836,0.4624797636949,0.4702591456508,0.3916360875382,0.4520034761727,0.5040732097919,0.495222529126,0.4625722707812,0.54043000891571.2232846335867,1.1971835272042,1.4023984711762,1.1743641686175,1.2605685516132,1.2694459430378,1.4046031000472,1.1730546887932,1.4449406165462,1.1780358882419,1.5044686854323,1.2481935345561,1.2301706262835,1.2283150903187,1.1384044583643,1.191702392022,1.3106711383045,1.2883228378302,1.2406679815011,1.4099576397604
3532021-09-27 06:11:37azobenzeneMD17ANItt1000080002000200000.3445180.8220490.0287800.0639001042:24:0000:03:00GPU (Tesla V100-SXM2-32GB)0.3150884559183,0.3475247887498,0.3464504331989,0.3295169794247,0.3311133866267,0.3300699760459,0.323964966716,0.3624861421492,0.3422558600153,0.41670955852610.7679305379808,0.8674914198168,0.8321376962252,0.7842495285898,0.7887727070121,0.7952852337371,0.7693394834702,0.8549706324949,0.7858522134583,0.9744575220418
3542021-09-27 06:11:37benzeneMD17ANItt1008020200000.3113992.0564270.1500371.0716393002:37:0000:01:00GPU (Tesla V100-SXM2-32GB)0.2031756915514,0.604535883317,0.2084524419784,0.4688159120109,0.193976597129,0.1946211780368,0.5661544891787,0.4468227191007,0.5202169528733,0.2594352757572,0.5157559548869,0.1874714183138,0.2410248471783,0.1909266919553,0.5653935970816,0.1541973083869,0.3046612173418,0.1934642634729,0.2192496132221,0.5313055455461,0.1869360376565,0.4040633822186,0.1706571580909,0.2268112655346,0.1784159955177,0.2020596036211,0.202458774636,0.4206912791983,0.1880817387559,0.39213103987571.418397110724,4.5794184803733,1.3170836507626,2.7920308894607,1.1337336791453,1.3305649257165,3.6807497485537,3.213667884596,3.9057235126646,1.6776874026823,3.487317572338,1.0651176643151,1.5897449435098,1.2654349822288,3.7246178654827,1.0290396952479,2.0090319554273,1.2749968768178,1.3980366587145,3.553260555649,1.0391942108278,2.5058942053518,1.0730456683868,1.351993042921,1.3351293062468,1.2195211401382,1.6498103697586,2.2681004317755,1.0815350950336,2.7229263361323
3552021-09-27 06:11:37benzeneMD17ANItt1000800200200000.1222460.5329770.0123470.0701442046:45:0000:01:00GPU (Tesla V100-SXM2-32GB)0.1475752647378,0.1243905666261,0.1288394763367,0.14002721103,0.1147311817928,0.1229858935706,0.1106241571839,0.107788845609,0.1080467777028,0.1199119045396,0.1124300542504,0.1432713566004,0.1240208182654,0.1427857548586,0.1100595573818,0.1194155759233,0.1165286446964,0.1163470030537,0.1125119455747,0.12262485648580.6173826723881,0.721308835219,0.5568408175384,0.5660331143218,0.4621715928002,0.5420841687853,0.4754726307708,0.4408314749681,0.4582674836991,0.5640850437176,0.5389477464926,0.5978956237668,0.5917311153028,0.5921579775653,0.4626818844507,0.4857583473355,0.4781996488859,0.512271180805,0.4703900666302,0.5250293450097
3562021-09-27 06:11:37benzeneMD17ANItt1000080002000200000.1041060.3985360.0080800.0287041025:49:0000:01:00GPU (Tesla V100-SXM2-32GB)0.1016843955107,0.0934113006706,0.1043240101493,0.1033066059952,0.1116775830086,0.1046289217906,0.1009933724184,0.1201465224584,0.1080315140028,0.09285383066770.3864425885464,0.3514470346609,0.4054298892207,0.4021032504623,0.4255069190077,0.4057238903172,0.397057501401,0.4450576320106,0.4114169239741,0.3551768421619
3572021-09-27 06:11:37benzeneMD17ANItt500400100200000.1372140.6620190.0196930.1345043021:47:0000:01:00GPU (Tesla V100-SXM2-32GB)0.1301904420109,0.1222627089494,0.1252154749643,0.1448575104111,0.1247759854698,0.1601145879624,0.1226095426123,0.1093879266805,0.1276407934085,0.1357204466965,0.1583509613814,0.1651423428401,0.131150090129,0.1424928172862,0.1301632442672,0.1154719024021,0.12647694615,0.1247274098094,0.1356562114219,0.1240580712149,0.117753637357,0.1228201545895,0.1606067815982,0.1318585865178,0.1646224763559,0.2028548694094,0.1451354348792,0.1224273854939,0.1528144141652,0.13907317955140.5673791077373,0.5933649522285,0.6308113921533,0.6652210753872,0.5490651706257,0.7592085362355,0.5797277189927,0.505928086258,0.602580871665,0.6280844378022,0.8577065553816,0.8088458719689,0.8097871557441,0.6461994313902,0.6113391664956,0.5400985816819,0.557236520115,0.6283696524815,0.6453351247925,0.7015207237927,0.5511008327116,0.5068170317457,0.7722734544902,0.55335944764,1.0116632106711,1.0341688702285,0.6552239251018,0.5320070916354,0.6716653051553,0.6844818385346
3582021-09-27 06:11:37benzeneMD17ANItt500004000010000200000.0968610.3697300.0060740.023937339:24:0000:01:00GPU (Tesla V100-SXM2-32GB)0.0906237900425,0.102758092856,0.09720203555820.3444034564922,0.3919794627476,0.3728076329148
3592021-09-27 06:11:37ethanolMD17ANItt1008020200000.6181524.0432840.1539010.8295873007:27:0000:02:00GPU (Tesla V100-SXM2-32GB)0.4838300143788,0.8979810158332,0.563992876881,0.5774532565408,0.4963665794145,0.5376881689973,0.5411828682691,0.5727041193321,0.8997293555595,0.6042658283499,0.6162774962258,0.610833995956,0.6043238814686,0.5914831110503,0.6507636243896,0.4671292035291,0.5378648033596,0.5441332596294,0.6501492366359,0.5311337357665,0.4818025049125,1.0725604887346,1.0292948899954,0.5641023668696,0.6020909996305,0.5276917927761,0.5186855727066,0.6684235960355,0.5017828827865,0.598850609573.5656464790641,5.2100737662713,3.4985282330763,3.7868955970704,3.6532343998295,3.8726497312875,3.7373059718124,3.6021997265043,6.055285247728,4.0182958704821,3.8483284243146,3.9474088067005,3.8941134012657,3.6556177254739,3.9666553902382,3.2368349452771,3.7064510316386,3.7719351619819,4.1639840298015,3.4227193428989,3.5174012847287,6.1843516180979,6.2650592298809,3.8635028468575,4.3783238617798,3.4519472026183,3.4185798708976,4.3089945756258,2.954996101561,4.3412066846501
3602021-09-27 06:11:37ethanolMD17ANItt25020050200000.3495232.4436070.0517850.3295833012:19:0000:04:00GPU (Tesla V100-SXM2-32GB)0.3699657095049,0.5350044040868,0.3717306864144,0.3514820192939,0.2964531039282,0.3301299310452,0.2953150090437,0.3709482536635,0.35530090402,0.3255179161446,0.3705360600545,0.3049993824918,0.3220901089852,0.3118395236658,0.3799281096631,0.3283697386119,0.337480010152,0.4042246785973,0.3159764018603,0.3069943334858,0.4058323327027,0.2867901559209,0.2828403853117,0.3541440694346,0.45350356455,0.3414975659988,0.3305037427115,0.3648726869639,0.3427921676431,0.33863280755822.6076475389634,3.2616771933758,2.3161706913088,2.4898805920785,1.9893465459454,2.2733639994802,2.1344190962068,2.2933105619818,2.8523971101684,2.6626370919974,2.3898914368401,2.1419220143424,2.3458243333108,2.1928794952898,2.6558937415441,2.3993570911928,2.3583912539858,3.5226505279472,2.3375811816456,2.2976604568101,2.4654304719879,2.0297746680289,2.016125609448,2.557209090306,2.462466122149,2.482472780157,2.3473547028126,2.4169421562447,2.6813068810197,2.3262311706416
3612021-09-27 06:11:37ethanolMD17ANItt500400100200000.2477791.7364710.0329600.2064353022:28:0000:03:00GPU (Tesla V100-SXM2-32GB)0.2131865812399,0.3592986508576,0.2659548020858,0.2475167180061,0.2496496888417,0.2141155848436,0.2335445068363,0.2659255605572,0.2488568048021,0.2595255581267,0.2541883951205,0.2503728082655,0.2515251957799,0.2997974657805,0.2341143632448,0.2032579930131,0.2560859440264,0.2260391081593,0.2433936014,0.2256328911769,0.3113942174125,0.2449436983952,0.2192048779151,0.2603630123919,0.195655853743,0.2352715144618,0.2455980664771,0.2237199524253,0.2225334603306,0.2726902841251.7211973749698,2.043978681378,1.7481788119457,1.6164253783077,1.8322470869194,1.4976991489909,1.5795366728415,1.9403899950764,1.8621572315305,1.7479978374982,1.7549183009798,1.5759901242461,1.7503672434997,2.0556621024377,1.7685097947263,1.5558406927655,1.5403267772104,1.6006550893955,1.7433557942191,1.5268631399566,2.4471339278357,1.7520657935682,1.7055394853853,1.6683598728597,1.3985578184899,1.9029665182321,1.7518574035488,1.55543130967,1.6037400771964,1.8461677269361
3622021-09-27 06:11:37ethanolMD17ANItt1000800200200000.1811351.3048910.0216870.1633242029:36:0000:02:00GPU (Tesla V100-SXM2-32GB)0.2079805326173,0.157386133657,0.2486510410172,0.1848103488837,0.1932951684952,0.1908786329488,0.1691980195209,0.1918012483999,0.1418169582099,0.1824233471929,0.1690051673161,0.1563098536865,0.1728032210172,0.1737651053838,0.1765474202518,0.182056322383,0.1855715241189,0.1768457222171,0.1742459850862,0.18730541403891.3477499572669,1.1109518365052,1.6511411187242,1.299375605442,1.2248766158786,1.2959607960436,1.2151511370365,1.3067105197569,0.9757148433755,1.1600590570391,1.1662818898355,1.3981095144971,1.333930272504,1.1606046547686,1.2664774638172,1.2950914284641,1.424321098251,1.5432784751787,1.333334708612,1.5886955200092
3632021-09-27 06:11:37ethanolMD17ANItt25002000500200000.1261670.9374040.0115660.0923491019:55:0000:01:00GPU (Tesla V100-SXM2-32GB)0.1195586412881,0.1189792531273,0.11788399766,0.1146363109974,0.1221099835994,0.1211758104594,0.1245953308905,0.1290918730004,0.1477500812272,0.14588613608050.9102317310895,0.8517283812675,0.9098476706929,1.0198096055865,0.8346871347735,0.8280279734353,0.9661369009815,0.9320182567754,1.1212653494426,1.000282597798
3642021-09-27 06:11:37ethanolMD17ANItt500040001000200000.1042530.6647350.0085370.0633411042:32:0000:01:00GPU (Tesla V100-SXM2-32GB)0.1170137219996,0.1072742862789,0.1083984247539,0.1100789324751,0.1039643803247,0.1033210447723,0.09478903219,0.0906301188288,0.0947069175146,0.11235158222730.7772959198035,0.7246697229524,0.6733390475573,0.7199484796089,0.618998812181,0.6083965586773,0.6390520184487,0.5635275011216,0.6773191130635,0.6448006638971
3652021-09-27 06:11:37ethanolMD17ANItt1000080002000200000.0862140.4963280.0033050.0575991042:02:0000:04:00GPU (Tesla V100-SXM2-32GB)0.0840044427045,0.0813177504252,0.0886625956614,0.0917461015657,0.0867131040991,0.0819901035053,0.088462085428,0.0839434249669,0.0881200932632,0.0871840022910.5028421174887,0.4560345953991,0.4867438612099,0.6330826876631,0.5275813725853,0.4605848070293,0.5039111997208,0.4477897841915,0.4300323184607,0.5146735232995
3662021-09-27 06:11:37ethanolMD17ANItt25000200005000200000.0752720.3786910.0034560.055552517:39:0000:04:00GPU (Tesla V100-SXM2-32GB)0.0749247370503,0.0756199961754,0.0804682896917,0.070798969062,0.07454926835550.3761788420906,0.3385307548786,0.4667404499653,0.3248373922791,0.387167542706
3672021-09-27 06:11:37ethanolMD17ANItt500004000010000200000.0695180.2705310.0011110.008588331:24:0000:09:00GPU (Tesla V100-SXM2-32GB)0.0698059145649,0.0682916732423,0.07045790821390.2779927950127,0.272456177449,0.2611430679375
3682021-09-27 06:11:37malonaldehydeMD17ANItt1000800200200000.2280471.5507840.0157450.0883822027:21:0000:01:00GPU (Tesla V100-SXM2-32GB)0.2338088755591,0.2308001697412,0.224970691354,0.2127151545558,0.2256927058851,0.2402077771761,0.2557463343909,0.2134644661553,0.2439312486146,0.2633696239069,0.225635905627,0.2146410918577,0.2257994753069,0.2137553730026,0.2296531801632,0.2334872152877,0.2250563669069,0.2103788760814,0.1979759717109,0.23985638395591.5798350199004,1.6433134247987,1.5754933717339,1.5653663329588,1.6199306300998,1.5456033175829,1.7938915255833,1.5285476773353,1.6024293684544,1.5273042040861,1.6135316681729,1.4620784976121,1.5567694435639,1.4645524649925,1.5826089131167,1.4974840094608,1.4246552029535,1.4033569779668,1.4546619799623,1.5742565838893
3692021-09-27 06:11:37malonaldehydeMD17ANItt1000080002000200000.1129310.5651470.0055780.0463341030:14:0000:01:00GPU (Tesla V100-SXM2-32GB)0.1170182727404,0.1190162993519,0.1062881530854,0.1087651079884,0.1212515639805,0.1085747851309,0.1162886942515,0.1164801150834,0.1073667250144,0.10826125753540.5930917395198,0.6410212372115,0.4887759059079,0.5414855165199,0.6184632446786,0.5553778131535,0.5751285030767,0.5634539638433,0.5673669157712,0.5073050717868
3702021-09-27 06:11:37malonaldehydeMD17ANItt500004000010000200000.0945160.3689440.0002230.052178336:22:0000:01:00GPU (Tesla V100-SXM2-32GB)0.0946041826523,0.0946824550118,0.09426267253460.3509598104433,0.3281365411016,0.4277350532197
3712021-09-27 06:11:37naphthaleneMD17ANItt1000800200200000.4709461.4600560.2395600.9511572013:15:0000:02:00GPU (Tesla V100-SXM2-32GB)0.4150615642531,1.1687494601785,0.4542916505644,0.3486811880295,0.3777432589324,0.3821099604001,0.4064580906526,0.3929551167301,0.3875698614674,1.1595192325663,0.3678409827335,0.4265438235073,0.3520724830406,0.3438925402489,0.4643778038551,0.4270588263442,0.3708711102276,0.3884908732283,0.3524251671246,0.43221246159961.2258359286733,4.1855233230708,1.3400018282045,1.0518934303227,1.0679759496434,1.1044854127075,1.2369359663062,1.1409266140197,1.0959877870487,4.2518072146204,1.0865613858708,1.1893192013425,0.9733018396199,0.9918371163947,1.4415366846827,1.2819840530952,1.0876301121533,1.1519794403059,1.0110042882372,1.2845875687525
3722021-09-27 06:11:37naphthaleneMD17ANItt1000080002000200000.2829420.7428340.0195120.0500381007:38:0000:02:00GPU (Tesla V100-SXM2-32GB)0.2726950066997,0.3234352463134,0.2715852248498,0.3042457786373,0.2622882986905,0.2840491485057,0.2736343781856,0.2829377432947,0.2611461701924,0.29340105395310.706967654035,0.8499991513573,0.7244830848386,0.7953648194919,0.6886940535741,0.7581786653051,0.7189265254089,0.7482063031921,0.6892542464133,0.7482637489136
3732021-09-27 06:11:37naphthaleneMD17ANItt500004000010000200000.2682970.6833920.0185800.054944359:36:0000:05:00GPU (Tesla V100-SXM2-32GB)0.2892803472886,0.2616783749243,0.25393180758530.743879091998,0.669724541926,0.6365718930245
3742021-09-27 06:11:37paracetamolMD17ANItt1000800200200000.4131801.4715110.0472590.0873562027:37:0000:03:00GPU (Tesla V100-SXM2-32GB)0.4838658145884,0.3785316986193,0.3831448056771,0.4311688534605,0.3820271358416,0.4921096986286,0.4089773809236,0.4356835866722,0.534171971716,0.3917941936334,0.4506554077353,0.3902329064247,0.3722331001753,0.3549973660146,0.4331426690569,0.3991644805211,0.4054494575091,0.4036783369726,0.3610726532492,0.3714917297621.6534377232323,1.381197464073,1.3601769515682,1.513255002224,1.3998195743838,1.5567378973169,1.4250556246517,1.5655580988494,1.6454241748453,1.4149684718162,1.5646163218464,1.4462096069848,1.3739616961225,1.4214915557333,1.484784975577,1.431349069014,1.4859431100078,1.4891358054755,1.3842017437394,1.4328855574609
3752021-09-27 06:11:37paracetamolMD17ANItt1000080002000200000.2356670.7172220.0165960.0676761008:19:0000:02:00GPU (Tesla V100-SXM2-32GB)0.2507543810509,0.2294203733862,0.2168707998171,0.2439962266423,0.2464951477374,0.2364926342896,0.2328731210892,0.2403259569469,0.2016899739459,0.25774655996860.7665188421592,0.6793201726016,0.6265873572577,0.7911556851733,0.7503553584371,0.6792169387578,0.7209279484058,0.7435411470186,0.6067296214587,0.8078639943104
3762021-09-27 06:11:37paracetamolMD17ANItt500004000010000200000.1884130.4787980.0013070.005461309:55:0000:04:00GPU (Tesla V100-SXM2-32GB)0.1871100989954,0.1897235052108,0.18840500063860.4844386244476,0.478417519905,0.4735368390675
3772021-09-27 06:11:37salicylicMD17ANItt1000800200200000.3802221.5219160.0467040.1331672018:38:0000:03:00GPU (Tesla V100-SXM2-32GB)0.4304568882845,0.4298831514411,0.3231708207574,0.3037026433474,0.425160490628,0.4344918874882,0.3307615468891,0.3346232917007,0.3631889670325,0.4322181390651,0.4046827281533,0.3361779264719,0.4510928373051,0.3708892514195,0.3575604118496,0.3706619027457,0.4250259377623,0.3153589796626,0.396469605998,0.36886146291711.6306253145112,1.7839650684549,1.4277951286392,1.3014698173277,1.6300361657463,1.6249164294394,1.3319015815733,1.3583823438074,1.6014880768425,1.668528733309,1.5831669558077,1.5332864820396,1.6791047036924,1.4697591111048,1.4537104925781,1.425274468578,1.6195811137788,1.3892410337702,1.5206746676466,1.4054104478788
3782021-09-27 06:11:37salicylicMD17ANItt1000080002000200000.2084520.7025850.0190370.0570711023:36:0000:03:00GPU (Tesla V100-SXM2-32GB)0.2004396771197,0.1871979399999,0.172278292136,0.1984507584851,0.2084060617285,0.2186009152566,0.2222360899416,0.2355232932366,0.2230823947007,0.21830700956870.665010049903,0.6572198458431,0.5890861544421,0.6817055815402,0.6894378593362,0.7464389433741,0.7467906131313,0.7763146779814,0.7553808074311,0.718469872952
3792021-09-27 06:11:37salicylicMD17ANItt500004000010000200000.1757200.4999140.0143070.073313336:23:0000:03:00GPU (Tesla V100-SXM2-32GB)0.1683642303428,0.166587007548,0.19220764267990.4577438950803,0.4574301987163,0.5845684415585
3802021-09-27 06:11:37tolueneMD17ANItt1008020200001.0362834.2436740.4571232.0368863024:58:0000:06:00GPU (Tesla V100-SXM2-32GB)1.1533735999619,1.0078242976843,1.221309835466,0.7684584488509,0.4577558989725,0.5488263056628,0.55082593519,1.3905008386063,0.4249682954981,0.7279015487011,1.3958868120382,0.9002476633138,0.903641998433,1.2494529308894,0.4728889990499,1.5912095124082,2.4801161859829,0.7449375656087,0.8317747126581,0.819799973385,1.4547458137732,1.3631621732504,0.6236774493056,1.3534991029198,1.277768204989,1.382595162749,1.231604135037,1.5342661267104,0.7953269428571,0.43013019972484.4526265155658,3.3930204384713,4.7366285941281,2.907070569556,1.9930775429807,2.1949823152545,2.3653754129692,6.1237397884485,2.2515122241411,2.7461380830005,5.7615334873309,3.4807909271878,3.4508975225379,5.1333699392016,2.1707897136844,5.3552277543221,11.4786526186418,2.798058426688,3.1623660891269,2.9944266163772,6.064926729452,5.9648530899768,2.577136579431,5.8852675144659,5.2838581784912,5.7537752277259,4.8452106546954,6.8264354697735,2.9633035243046,2.1951727822339
3812021-09-27 06:11:37tolueneMD17ANItt25020050200000.5516192.1491480.2694030.9771613034:34:0000:02:00GPU (Tesla V100-SXM2-32GB)0.4142409759767,0.3788792771604,0.4277985736158,0.462367196408,0.3359422493538,0.4286355616126,0.3815477490443,0.3994611295873,0.3544895825658,0.3482815404506,0.5369340574164,1.2799402266063,1.3551678952666,0.6933575505249,0.3888244797951,0.5932774878871,0.5004178229192,0.4415886897285,0.4627648814164,0.4287340790281,0.46350495563,0.3347378910953,0.4744815283222,0.455126849242,0.5107311457938,0.4150168549616,0.763609027662,1.1561066981286,0.5362951712046,0.82629757888531.6212280679647,1.5888045784439,1.7501791696241,1.9137226716801,1.4203172280336,1.7872755947487,1.6775956748301,1.7068660749252,1.4508956278091,1.437017278187,2.036999427632,5.0220905937792,5.4528222562853,2.5554973662913,1.5774739158165,2.1899708523467,2.0755682735678,1.6722190780295,1.6998850726258,1.8742574168033,2.052060100085,1.5051170101503,1.7788606442249,1.8331230848953,1.9135688592748,1.678791136802,2.4998882036326,3.9296520202948,2.0120351714962,2.7606519950854
3822021-09-27 06:11:37tolueneMD17ANItt500400100200000.3581231.3771400.0416170.1479013040:17:0000:02:00GPU (Tesla V100-SXM2-32GB)0.3143154689787,0.3357172319585,0.2878090110242,0.3179175721147,0.3522529992975,0.2959682086773,0.4336665867157,0.4540847415805,0.4187335150574,0.3680488741946,0.3458285999288,0.3173962705816,0.3970909879881,0.3281753229084,0.3295036428785,0.314758747087,0.3704042053622,0.3963516316149,0.3163699766753,0.4046643671984,0.3235710045586,0.339316248276,0.3948574513197,0.3646689255647,0.4042907696882,0.364990364475,0.3627830133944,0.3888219525213,0.3474442661005,0.35389788269591.1596737603092,1.2309635930052,1.1682289140166,1.2973101499106,1.2931156306231,1.1888014461283,1.5735037846153,1.656071093944,1.4911895583384,1.5331402439882,1.2979541590057,1.2407147272054,1.4270403571429,1.1991941569924,1.3911035091353,1.2161903150722,1.4905078839692,1.4181324729961,1.2550298567978,1.5626088535642,1.2332479111325,1.2647327392006,1.4381639367862,1.4787226177566,1.5620128048382,1.555067434106,1.3629944654127,1.6132886608785,1.3413844344031,1.3741072635761
3832021-09-27 06:11:37tolueneMD17ANItt1000800200200000.2933801.0940790.0351440.1139792050:31:0000:03:00GPU (Tesla V100-SXM2-32GB)0.3682825954346,0.3300439927222,0.2840589707738,0.2472463660126,0.3497605413242,0.2858752023942,0.240349732902,0.3154946961336,0.2948486189295,0.3151460254354,0.2797232796441,0.2804221651907,0.2829184989054,0.2751431189368,0.2851346161887,0.2593461591033,0.3133230667594,0.3427828098522,0.2543938682515,0.26331206652651.2342493176582,1.2900398370561,1.0837401465891,0.9826232215385,1.2662650345558,1.0258858793011,0.8676938328307,1.1109359219724,1.0687541807306,1.1461367257608,1.0468637745667,1.1584192637466,1.1176887125538,1.0508403724061,1.0046737513198,0.9680086465162,1.1705580839302,1.2717611744484,0.974846375483,1.0416023148919
3842021-09-27 06:11:37tolueneMD17ANItt25002000500200000.2419160.8331480.0199630.0561691050:50:0000:01:00GPU (Tesla V100-SXM2-32GB)0.2409565996504,0.2559149482064,0.2367541945116,0.2413985421007,0.2397937775615,0.2909702695815,0.2158602651892,0.2306363601833,0.234451913333,0.23241820993570.8209802372845,0.870389190842,0.8120569037214,0.8547614503978,0.8470725597467,0.9658529314175,0.7730023731922,0.7870007966358,0.810729343942,0.7896345013523
3852021-09-27 06:11:37tolueneMD17ANItt500040001000200000.2235490.7540710.0190840.0637041036:42:0000:01:00GPU (Tesla V100-SXM2-32GB)0.2485724598726,0.2056481022522,0.2050213480234,0.2146430753705,0.2630634471071,0.2245243024023,0.226579543284,0.2252941125087,0.2076920224728,0.21445639427730.8478851127036,0.6974414008787,0.7015030428215,0.7112000690886,0.8640973345965,0.7273485825802,0.7591709811117,0.811174618621,0.7096521468799,0.7112358360225
3862021-09-27 06:11:37tolueneMD17ANItt1000080002000200000.2190420.7105050.0207000.0650441044:00:0000:01:00GPU (Tesla V100-SXM2-32GB)0.2054732529515,0.1946429564771,0.2422950172996,0.207219984793,0.202248904462,0.2235458437559,0.2194983448629,0.2506311750014,0.1992694411607,0.24559723514280.6623701567079,0.6352820379282,0.7801915922205,0.6817178982499,0.6649235746158,0.7305411426064,0.7082209931756,0.7964749361325,0.6382646088827,0.807058970682
3872021-09-27 06:11:37tolueneMD17ANItt25000200005000200000.1957330.6126440.0077730.016829546:27:0000:02:00GPU (Tesla V100-SXM2-32GB)0.1869399884105,0.1958439974639,0.2062842732353,0.1998621301784,0.18973385869580.5911536270178,0.6121954476798,0.6379123302302,0.6146422883694,0.6073186680145
3882021-09-27 06:11:37tolueneMD17ANItt500004000010000200000.1968320.6152270.0098380.039675353:03:0000:03:00GPU (Tesla V100-SXM2-32GB)0.2038363136811,0.1855848166901,0.20107418753210.640634755492,0.5695089488043,0.6355361063552
3892021-09-27 06:11:37uracilMD17ANItt1000800200200000.2195201.0953780.0218240.0803532030:40:0000:01:00GPU (Tesla V100-SXM2-32GB)0.2256378865305,0.2115453326469,0.1945908596797,0.2138368160317,0.2295343070329,0.2464317212527,0.2348999472007,0.2388780154936,0.236866791066,0.1999524578943,0.213864502091,0.1903205085865,0.2418344192355,0.2041077184869,0.2078472408684,0.1942132102951,0.2649499973278,0.2137388562567,0.1852786205655,0.24206414318981.0794872617956,1.0266857099794,1.0527966805199,1.0509193158787,1.1245852455941,1.2202088541836,1.0987152200624,1.1261784196466,1.1206864088505,0.9907814142808,1.1426300737789,1.0110281645351,1.1969369789725,1.0694062914359,1.066500740829,0.9764676130949,1.2487459548303,1.1569605600257,0.9704936681409,1.1773442966891
3902021-09-27 06:11:37uracilMD17ANItt1000080002000200000.1426670.4944510.0062150.0385451038:28:0000:01:00GPU (Tesla V100-SXM2-32GB)0.1343157684906,0.1432555185256,0.1436235970241,0.1436636840256,0.1433595129399,0.1319031600511,0.1471673424179,0.1542488978339,0.1441258307385,0.1410023169810.4260237161693,0.5041928691873,0.4767801421839,0.4943604885306,0.5271528559167,0.4418576340656,0.5026921513469,0.5445952187644,0.4895094839675,0.5373468534586
3912021-09-27 06:11:37uracilMD17ANItt500004000010000200000.1227280.2706600.0033610.030991336:49:0000:02:00GPU (Tesla V100-SXM2-32GB)0.1260248996216,0.122852650795,0.11930629119090.302302053627,0.2693143895688,0.2403642720589
3922021-09-27 06:11:37azobenzeneMD17GAP-SOAPtt25020050200002.2960375.971652157:58:0016:14:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.2960365555.971652078
3932021-09-27 06:11:37azobenzeneMD17GAP-SOAPtt1000800200200001.7983545.297494156:54:0012:25:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.7983539495.297494408
3942021-09-27 06:11:37benzeneMD17GAP-SOAPtt1008020200000.1035090.493023105:58:0005:18:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1035086240.493022692
3952021-09-27 06:11:37benzeneMD17GAP-SOAPtt25020050200000.0961430.413063132:41:0003:42:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0961425880.413063226
3962021-09-27 06:11:37benzeneMD17GAP-SOAPtt1000800200200000.0876760.286070157:36:0003:45:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0876762070.286069721
3972021-09-27 06:11:37ethanolMD17GAP-SOAPtt1008020200000.4521422.1775320.0279390.0749273003:27:0003:32:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.4643536431335,0.4173975220338,0.4455451345395,0.4541496619779,0.4405803541402,0.4172670524223,0.4860563817693,0.453738835001,0.5078808406416,0.4401382654674,0.4789102622587,0.4799942557145,0.4287369691127,0.4423867869086,0.4748053520031,0.4486145351204,0.4766665480992,0.4489623689948,0.4830956220461,0.4508372058571,0.4134933612449,0.4583996826164,0.4210967224897,0.4474396891148,0.4606028465192,0.501954802937,0.4009131107198,0.396480012511,0.4504214201175,0.47335492565662.1687981417513,2.0508943004061,2.2239396374297,2.2201660676265,2.1248038277837,2.1245079067872,2.269778680084,2.2290356128082,2.3154572505233,2.1819234564496,2.2789604346379,2.2340817510804,2.0950530215124,2.2130103465758,2.2650647806483,2.2272104717047,2.2228276055717,2.2064350965558,2.1516556162784,2.1597268253931,2.0742453123734,2.2113359945072,2.1083279633441,2.1718527542442,2.1713897106188,2.079417327037,2.0235326407972,2.0742166231462,2.1678619942702,2.2804628763262
3982021-09-27 06:11:37ethanolMD17GAP-SOAPtt25020050200000.2223511.1366660.0072330.0230523023:50:0005:07:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2263966903169,0.2131828362205,0.2227643002733,0.210435822673,0.2227367194805,0.2277889264918,0.2199212691025,0.2300312952179,0.231208275967,0.2290889545654,0.2235995361634,0.2273159917984,0.2134796519217,0.2200079535324,0.2147971729889,0.2371890379902,0.2187586822254,0.2149898442944,0.2205634177336,0.2250710552888,0.2419729999276,0.2141507877962,0.2238140210197,0.2177524761509,0.2143706335472,0.2223972047991,0.2167665914558,0.2225397260327,0.2266056973965,0.22082516522431.1697555159186,1.141240798459,1.127368500357,1.1003799472106,1.1398748378683,1.1707543380533,1.1339830079513,1.1410701130081,1.1979725211945,1.1734914232439,1.1259814623775,1.1530561438472,1.1030678791581,1.1324896247424,1.1399453373004,1.1744140991209,1.0976629928883,1.124679551693,1.1243760561749,1.125656126881,1.1455059112292,1.1207192580243,1.1450501631611,1.113169292695,1.1255390420491,1.1455012296771,1.1187642199566,1.1297815757394,1.1341100878272,1.1246130564134
3992021-09-27 06:11:37ethanolMD17GAP-SOAPtt500400100200000.1382360.6959840.0097880.0261383012:00:0009:20:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1327242890696,0.1392612125584,0.1322607785216,0.1421940214751,0.1319687596812,0.1307133476351,0.1381299717802,0.1369335648015,0.1308825084776,0.1354706814858,0.1379485932122,0.1331220165108,0.1319585226576,0.1402748677618,0.1472085438357,0.1327116089257,0.1352357690263,0.1400304706744,0.1846923260345,0.1308370841401,0.136774459019,0.1328063718737,0.132914032365,0.1423863556396,0.1380314102777,0.1398024134126,0.1395146801397,0.1350572711642,0.1431445482583,0.14207860344290.6657840798779,0.7090459156949,0.6743297418912,0.7053257519271,0.6776215892324,0.6773623930231,0.7002927289412,0.7012064525261,0.6722176654274,0.6924761455723,0.689430334936,0.6924697706516,0.6940952250229,0.7112406810552,0.7263384015628,0.6800878269814,0.6750253984028,0.7119405438077,0.8094436402675,0.6879536151231,0.6986027336819,0.6760180061117,0.6831208853645,0.6758188000527,0.6886718605099,0.694939231195,0.711779650894,0.6822782301208,0.7120176726311,0.7025704688418
4002021-09-27 06:11:37ethanolMD17GAP-SOAPtt1000800200200000.0902640.4175170.0018350.0142881318:55:0018:20:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0908963299121,0.0867858402758,0.0923081066419,0.0900954323966,0.0900433075252,0.0895906369093,0.0895552045136,0.0878938369986,0.0933356482946,0.0918983805022,0.091626528322,0.0885909146526,0.09081482600780.4051134576936,0.4125036337105,0.4400747535824,0.4089125481261,0.4358332188836,0.4072408089576,0.4131964372108,0.3929704509303,0.4302633743063,0.4314540632794,0.428067758368,0.4049639616847,0.417130834036
4012021-09-27 06:11:37malonaldehydeMD17GAP-SOAPtt1008020200000.9931763.8511280.0493540.0912891003:25:0003:32:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.9541618447836,1.0456241740609,0.9795537968977,0.9722050245587,1.046413105706,0.8990720650233,0.9990663258204,1.0609497441858,0.969483011624,1.0052339257943.6846304486508,3.8663103142678,3.9444246662753,3.7652047467198,3.9792730864259,3.7761427083228,3.8647147545506,3.9351107899401,3.8765461605101,3.8189261840785
4022021-09-27 06:11:37malonaldehydeMD17GAP-SOAPtt25020050200000.4509201.8712360.0319170.042177519:24:0005:06:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.4771091892337,0.4201481375099,0.4923210607483,0.4375221811939,0.42750152557331.8932137674323,1.8144437305091,1.9202036968826,1.8854790482637,1.8428383465381
4032021-09-27 06:11:37malonaldehydeMD17GAP-SOAPtt500400100200000.2590951.1759700.0129780.009214300:15:0008:39:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2737973156427,0.2492307763183,0.25425660821641.1859075612526,1.1742911304433,1.1677099458274
4042021-09-27 06:11:37malonaldehydeMD17GAP-SOAPtt1000800200200000.1642010.735595141:32:0018:09:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1642010590.7355949
4052021-09-27 06:11:37naphthaleneMD17GAP-SOAPtt1000800200200000.1527800.382379112:49:0000:25:17CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1527803740.382379329
4062021-09-27 06:11:37naphthaleneMD17GAP-SOAPtt1008020200000.3675751.405702109:39:0002:58:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.3675749591.405702231
4072021-09-27 06:11:37naphthaleneMD17GAP-SOAPtt25020050200000.2298690.835822139:43:0004:37:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2298694850.835821541
4082021-09-27 06:11:37naphthaleneMD17GAP-SOAPtt500400100200000.1816930.563172149:08:0009:18:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1816931650.563172094
4092021-09-27 06:11:37paracetamolMD17GAP-SOAPtt1008020200005.3733369.231041127:53:0009:32:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)5.3733362479.231041191
4102021-09-27 06:11:37paracetamolMD17GAP-SOAPtt25020050200002.5682775.179280122:20:0017:12:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)2.5682771855.179280014
4112021-09-27 06:11:37paracetamolMD17GAP-SOAPtt500400100200001.4423253.251885154:27:0024:39:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.442325423.251885273
4122021-09-27 06:11:37paracetamolMD17GAP-SOAPtt1000800200200001.3686813.418993142:15:0021:45:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.3686808083.418993099
4132021-09-27 06:11:37salicylicMD17GAP-SOAPtt1000800200200000.2027770.737245123:17:0037:43:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.202776720.737245083
4142021-09-27 06:11:37salicylicMD17GAP-SOAPtt1008020200001.0269533.538845114:43:0007:35:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.0269527633.538844954
4152021-09-27 06:11:37salicylicMD17GAP-SOAPtt25020050200000.4408321.743260128:09:0007:54:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.4408315451.74325972
4162021-09-27 06:11:37salicylicMD17GAP-SOAPtt500400100200000.2960071.138411101:34:0014:06:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2960069291.138411492
4172021-09-27 06:11:37tolueneMD17GAP-SOAPtt1000800200200000.1455170.501389106:18:0021:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1455172340.5013886
4182021-09-27 06:11:37tolueneMD17GAP-SOAPtt1008020200000.4748091.853086111:23:0005:13:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.4748086021.853085847
4192021-09-27 06:11:37tolueneMD17GAP-SOAPtt25020050200000.2662031.060773102:07:0003:50:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2662027331.060773091
4202021-09-27 06:11:37tolueneMD17GAP-SOAPtt500400100200000.1892630.711835152:02:0007:05:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1892630540.711834512
4212021-09-27 06:11:37uracilMD17GAP-SOAPtt1000800200200000.1394140.346610133:16:0044:13:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1394144550.346609804
4222021-09-27 06:11:37uracilMD17GAP-SOAPtt1008020200000.4704732.264933118:34:0010:49:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.4704725552.26493289
4232021-09-27 06:11:37uracilMD17GAP-SOAPtt25020050200000.2133820.989162102:02:0019:33:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2133815320.989161559
4242021-09-27 06:11:37uracilMD17GAP-SOAPtt500400100200000.1605030.600135124:58:0016:32:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1605025690.600134555
4252021-09-27 06:11:37aspirinMD17sGDMLtt1008020200000.8708633.1124840.0506940.0658173001:08:0000:18:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.8939633125945,0.9180107252255,0.7824376142866,0.8083464987273,0.8813314257763,0.9275754343125,0.826929197963,0.9831107449842,0.8631273405178,0.8632924499788,0.8184851038462,0.9145430341889,0.8256308252224,0.8362606081139,0.9233309144754,0.9572845738141,0.9880738519008,0.8156633391503,0.8199144565896,0.8457067890789,0.8945974473914,0.8792814422524,0.8515795553113,0.8740151919018,0.841717322471,0.869896656084,0.8671443794016,0.8605500658234,0.8268173043276,0.86728453789813.1006207026662,3.1463391442858,3.0089261424941,3.0593860198224,3.1561276320196,3.0148950369729,3.130764820622,3.0193652217827,3.1866057451284,3.2614345380617,3.2391036083845,3.1905301975669,3.0709346043921,3.1190192871479,3.053908061024,3.1956666477507,3.1170962923314,3.1442985579184,3.016070273128,3.1071764304886,3.0904935563272,3.0608514527812,3.0254791026449,3.1594035195991,3.1083934298718,3.1475099155562,3.1409604401656,3.0589527376639,3.1169257305009,3.1272786544608
4262021-09-27 06:11:37aspirinMD17sGDMLtt1000800200200000.2813451.130258122:00:0001:54:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2813451951.130258287
4272021-09-27 06:11:37aspirinMD17sGDMLtt25020050200000.5314192.1510480.0118880.0246061007:50:0000:33:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.5420013577304,0.5385572769843,0.5485208229469,0.5433393553975,0.5272891402711,0.5227565911263,0.5190655236513,0.5130225788779,0.5232595204356,0.53638273231712.1817946761724,2.1575148463165,2.1785017716865,2.1507647086056,2.1768794982383,2.1138306739595,2.1644094869425,2.1273072800968,2.1314257736552,2.1280536685852
4282021-09-27 06:11:37aspirinMD17sGDMLtt500400100200000.3815951.6074680.0067180.0109701041:20:0000:56:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.38612649787,0.3719752611762,0.3791273195705,0.3892237400902,0.3707875095353,0.3808442445242,0.3879362295526,0.3769388539039,0.3855986279089,0.38738844449931.5968010883013,1.6146130934508,1.6053293279552,1.6081843773239,1.6026144890516,1.610656858072,1.6139156235929,1.5866513664771,1.6083511655147,1.627561814862
4292021-09-27 06:11:37aspirinMD17sGDMLtt25002000500200000.2037500.639934114:08:0008:09:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2037496560.639933878
4302021-09-27 06:11:37azobenzeneMD17sGDMLtt1008020200000.7028981.9350500.3987220.1265583002:48:0000:24:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)1.4717914080407,0.4570895443826,1.7463693212279,0.445791471371,0.4633581081289,0.4612005433932,0.4710670153801,0.9148610697903,0.445868498838,0.4550810989354,0.475142846899,0.4527633575207,0.446219944192,0.5019837114965,1.6633314334507,0.4755045119242,0.4682044414709,1.1594515314899,0.4699981294792,0.7141266085835,1.2140690370996,0.7518444358945,0.4553934649648,0.4451331495529,1.1552804052316,1.0535032325977,0.4633372983395,0.4649241640249,0.4511425871851,0.47311162183972.0214170570656,1.8376862805526,2.0396239163754,1.8116329867787,1.8947368518746,1.9168203252823,1.8861585925488,2.030275855771,1.8323152016219,1.8464468535119,1.8244943466416,1.8079423035762,1.8680148325695,2.0216186817864,2.057162462644,1.9238100859363,1.8822409283222,2.0939557035736,1.8840913246663,1.9503768695856,2.0601096003791,1.9590019038438,1.849138566362,1.8249592342209,2.3151190535887,2.2345319969763,1.8493688870079,1.861650854547,1.8289045369593,1.8379056266785
4312021-09-27 06:11:37azobenzeneMD17sGDMLtt1000800200200000.2237000.676391156:42:0005:39:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2236999560.676390714
4322021-09-27 06:11:37azobenzeneMD17sGDMLtt25020050200000.3381521.2717120.0642930.0535923017:14:0000:49:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.3266194771494,0.3222288165686,0.3239218808576,0.3251270564604,0.3210572543425,0.3287212013173,0.3252439968228,0.3210192440709,0.5061656363553,0.3161212336595,0.324217283332,0.324613813929,0.3243758844157,0.3157803364049,0.3279837043873,0.3115426301751,0.325152038548,0.3217247216006,0.3228239795329,0.3209297270278,0.3224314602795,0.3144688993489,0.3156846684098,0.3098245721017,0.6268949102064,0.3179916480391,0.3341767030171,0.3156653156661,0.3256376777542,0.32641814926511.2523447735264,1.2710673584665,1.2640133687158,1.2242727597279,1.2966927766255,1.2709622569844,1.2519906508642,1.2633018202604,1.4725244164148,1.238818154467,1.274720596099,1.2509392887465,1.2488327225573,1.2643956959362,1.2925016683587,1.2553471125941,1.2680742586026,1.2784823001762,1.2677685784167,1.2288436866471,1.2564032257511,1.263836657598,1.2565315822477,1.2128144044269,1.4336730158053,1.2362861257911,1.2986438922787,1.2254048201038,1.271620352513,1.2602636955469
4332021-09-27 06:11:37azobenzeneMD17sGDMLtt500400100200000.2589910.9203790.0022580.0110481027:06:0001:42:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2601674628082,0.2567914782555,0.2574761096403,0.2602950196823,0.259687073394,0.2545973633165,0.2577421404828,0.2612535574386,0.2600738536059,0.26182728716250.9404749065875,0.9196543539249,0.9191833167568,0.9084250662705,0.9243571763717,0.9029881477362,0.9150351153861,0.931298427535,0.9276130667418,0.914764744771
4342021-09-27 06:11:37azobenzeneMD17sGDMLtt25002000500200000.1973970.483823139:45:0014:14:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1973966960.483822789
4352021-09-27 06:11:37benzeneMD17sGDMLtt1008020200000.0894860.2990480.0014860.0054163000:25:0000:13:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0881576732018,0.0882076576133,0.0890974096643,0.091100367508,0.0906758755602,0.0876796615338,0.0884326381805,0.088147098542,0.0910723316221,0.0905407474255,0.0880887157515,0.0892156930962,0.0889382113151,0.0932397746221,0.091804059812,0.0896929113065,0.0878913516204,0.0880242871533,0.0890037366332,0.0897352502589,0.0882542442644,0.0904842835821,0.0881790149765,0.0918470947001,0.088425219008,0.0916255948333,0.0905097460337,0.0899467089655,0.0879561344414,0.0886077520220.3082934959277,0.2894824695702,0.2983326297586,0.2966927976412,0.3051319271305,0.303961791844,0.2984294556768,0.3002373134253,0.2923805942026,0.3035726639097,0.3036232187741,0.2959872657374,0.2929844221667,0.2990465775027,0.2914498742891,0.2949131529891,0.2986393316455,0.3030722531223,0.3108937718599,0.2919347292021,0.2947634154864,0.3050976293353,0.2960049633462,0.3060568642236,0.3013298509697,0.2981184075036,0.2993529532624,0.3018686895577,0.2911220450997,0.2986788533239
4362021-09-27 06:11:37benzeneMD17sGDMLtt1000800200200000.0877700.266276146:43:0001:23:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0877703790.266275819
4372021-09-27 06:11:37benzeneMD17sGDMLtt25020050200000.0889040.2817740.0006830.0027201001:52:0000:22:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0881883572816,0.0885071358967,0.0890211858918,0.0889989004439,0.08987686091,0.089763163644,0.0897254329304,0.0881890751133,0.0885934403424,0.08817213914090.2837915521096,0.2830491486616,0.2819907283185,0.2852074482549,0.2846208670392,0.2794862638017,0.2765337062974,0.2828142627458,0.2791909900323,0.2810586910726
4382021-09-27 06:11:37benzeneMD17sGDMLtt500400100200000.0880750.2749570.0006270.0021761008:28:0000:39:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.087207445896,0.0879651209487,0.0877261132442,0.0877693050412,0.0880524561776,0.0876019701399,0.0885826798281,0.0883140274602,0.0880365924803,0.08949655836790.2767878034329,0.2713561006692,0.2755380041166,0.2731217694959,0.2722172714248,0.2753107227572,0.2755038902859,0.2748206351474,0.2764235054581,0.2784911161102
4392021-09-27 06:11:37benzeneMD17sGDMLtt25002000500200000.0876290.264590108:07:0005:24:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0876288390.264589667
4402021-09-27 06:11:37ethanolMD17sGDMLtt1008020200000.3642192.0250940.0182160.1017473000:20:0000:07:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.3749894771568,0.3848100606543,0.390415461722,0.361346973534,0.3516455263536,0.3471825508782,0.3666742911382,0.4107175363533,0.3436494109877,0.3355924133908,0.3653861036764,0.3627379703754,0.3808152302865,0.3494059827413,0.3592390551206,0.3582042493791,0.3592887079333,0.352399646438,0.3676912232916,0.3357825506675,0.36566059145,0.388202092115,0.3520063163447,0.3528087864692,0.3480062471071,0.3429153550463,0.3697513685634,0.3712863606827,0.3962122452848,0.38174966321822.1802184211667,2.1369746716557,2.1094121056711,2.0108513214911,1.9927106764138,1.9792155502781,2.0415871875684,2.142385124115,1.9146708804263,1.7905733670843,2.0957529261051,2.033698077072,2.061440944022,1.9854691142111,2.0366936810404,1.9963904302707,2.1865891865757,2.0307956566759,1.9375073538321,1.8453581251629,2.0110272208473,2.0935943468353,2.074581408549,1.8862276851191,1.9599438878301,1.8546198128906,2.0820358235502,2.0664392978136,2.2037128222399,2.0123496433457
4412021-09-27 06:11:37ethanolMD17sGDMLtt1000800200200000.1064040.5573770.0012870.0047743022:20:0000:25:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1059349061619,0.1059004434475,0.1068604925577,0.105557518902,0.1057502676245,0.1051642805034,0.1064103755088,0.1058565388851,0.1055788726526,0.1043888372467,0.1073886558732,0.1056409586367,0.1061526467738,0.1068529345849,0.106067004268,0.1068089231714,0.106370755592,0.1087866967303,0.1051770260704,0.1084892221006,0.1073834044933,0.1069231001132,0.1065159461075,0.1079038336857,0.1063343307797,0.1092951323384,0.1075969829541,0.1029781512872,0.1054210593825,0.10662885931340.5508232461252,0.5629810909742,0.5543655302219,0.5584210241336,0.5626259619403,0.5567054419531,0.5573305654328,0.5550118799927,0.559421097048,0.5569982200718,0.5569770098242,0.5521362861774,0.5665859080617,0.5522299685466,0.5560927325517,0.5449669697282,0.5610540056225,0.5610444137991,0.564814439945,0.5534647100117,0.5608220644925,0.552333723199,0.5583524448998,0.5628256741972,0.5546122756655,0.5634997809158,0.5603539066473,0.5533322029587,0.5547428422844,0.5563955225821
4422021-09-27 06:11:37ethanolMD17sGDMLtt25020050200000.2039521.1575230.0061750.0380733000:58:0000:10:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2063534368292,0.2182442019704,0.2034769009189,0.201219549904,0.2045462345434,0.2028649042032,0.2034747610234,0.2064760449438,0.2112651814728,0.2002201209939,0.1972761200893,0.1936241669484,0.2166800001832,0.1988867320736,0.2019809441608,0.2016306419717,0.1996032064771,0.1981358799119,0.1934347325941,0.2020119372923,0.2169043568433,0.2047371135098,0.2080306292857,0.1986487809558,0.205024746643,0.2015115145145,0.2032080278114,0.2118155726012,0.2063210882258,0.2009416583461.1366260336758,1.2984957642948,1.1716388546019,1.1605744489936,1.1919349078099,1.1930424867749,1.1802929966486,1.1796133624747,1.1835224024577,1.0992342202016,1.1451767106991,1.1241446556655,1.1697486110136,1.1200564129194,1.1385265452313,1.175509148061,1.1277096302676,1.1427592287645,1.1132045260487,1.1341395163377,1.1761720013997,1.1408781927796,1.1986284691041,1.1330408171339,1.1481241059132,1.1681665129509,1.100790571301,1.1393465869317,1.1646315238852,1.1699730014395
4432021-09-27 06:11:37ethanolMD17sGDMLtt25002000500200000.0798310.3583040.0004830.006264230:27:0001:03:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0801728618703,0.07948944381680.3627334479621,0.3538745967589
4442021-09-27 06:11:37ethanolMD17sGDMLtt500400100200000.1434410.7953160.0029320.0124603004:07:0000:15:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1442675907612,0.1460860615854,0.1382990118213,0.1448020844409,0.1486791521146,0.1456688765414,0.1438431563748,0.1449552346997,0.1446239061467,0.1404562260679,0.1401889416237,0.1475993246845,0.1426966950873,0.1458739112504,0.1443214140055,0.1416953469155,0.1423258897935,0.1449422783619,0.1445413557853,0.1385862743851,0.1463368786803,0.1483204561804,0.1374037418901,0.1456301247786,0.1405869126748,0.1443834529645,0.140153298179,0.1426236282655,0.1408194426544,0.14252358747720.8005473407903,0.7829614608178,0.7759550647087,0.7985291084054,0.7974697006665,0.7808812473145,0.8153823176661,0.8130996807974,0.814411806874,0.7884452519437,0.7761068838256,0.8152997209993,0.7938145656986,0.8006217603261,0.8124618287608,0.7866845056476,0.790328235362,0.7907972622287,0.7951600222362,0.7934047352131,0.8032209626146,0.8114724673803,0.7728186522144,0.8111520398197,0.7957000746752,0.793060448182,0.7855580430709,0.7906760894901,0.7830239481968,0.7904214284371
4452021-09-27 06:11:37ethanolMD17sGDMLtt500040001000200000.0709170.260558102:08:0003:15:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.0709168710.260558245
4462021-09-27 06:11:37malonaldehydeMD17sGDMLtt1008020200000.4415832.2417400.0225970.0654683000:18:0000:07:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.42663128015,0.4543734859208,0.4522250618731,0.4223989728891,0.4857767358629,0.4312956323741,0.4492240786594,0.4598846393996,0.419131666818,0.4383128239863,0.4142714392732,0.4821633880034,0.4672451636068,0.392579998781,0.4248466296058,0.4366022406838,0.4159559360471,0.4320818056517,0.4385914445411,0.4438081996905,0.4181428355515,0.4690895803523,0.4360417017091,0.4519403926394,0.4677994877974,0.477766966268,0.4166131315578,0.4432417999702,0.4535064749379,0.42593362436552.3345136292164,2.1985291970102,2.2234087458323,2.256382699639,2.2830407082017,2.2596637961679,2.3396383383696,2.2021976403949,2.1546088294447,2.2036298409743,2.1973999567697,2.141036016302,2.2731147227015,2.1411009186767,2.1987452418727,2.2081680450637,2.225525349709,2.2307139421351,2.2185258443648,2.3048360869873,2.2287676473459,2.3831406898289,2.2834720449932,2.3629897991549,2.2940598340502,2.3129244935333,2.1601711797204,2.2650775739155,2.1556850001715,2.211135617912
4472021-09-27 06:11:37malonaldehydeMD17sGDMLtt1000800200200000.1499620.694447119:36:0000:17:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1499616770.694447241
4482021-09-27 06:11:37malonaldehydeMD17sGDMLtt25020050200000.2696241.3991760.0057670.0196681000:55:0000:09:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.267331622754,0.2728555031042,0.2709309434468,0.2786561673284,0.277694318297,0.2696126572683,0.2702462040441,0.2639427441846,0.2630292590987,0.26194167378231.3961708243506,1.4098037476329,1.4451321665548,1.3950145117172,1.401123166541,1.3874341197024,1.3962660695296,1.4044407562145,1.3874518043012,1.3689272862696
4492021-09-27 06:11:37malonaldehydeMD17sGDMLtt500400100200000.1925400.9728110.0021640.0134321003:37:0000:12:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1919744912286,0.1914983120016,0.1941957688948,0.1917831443256,0.1919733299105,0.1950749874575,0.1924737177408,0.1927302365439,0.1957019170563,0.1879979842760.9958279875563,0.9671568166779,0.9648436188673,0.9827415151208,0.9767663488462,0.9493392364122,0.9786380119278,0.959089544915,0.9705855708984,0.9831204690126
4502021-09-27 06:11:37malonaldehydeMD17sGDMLtt25002000500200000.1121230.450667146:33:0001:00:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1121231670.4506671
4512021-09-27 06:11:37naphthaleneMD17sGDMLtt1008020200000.1869060.8023260.0037740.0227873000:46:0000:12:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1796737454285,0.1852392341404,0.1927093953847,0.1914051938754,0.1882252993902,0.1855492213544,0.1909744800461,0.1867236397054,0.1861968692732,0.1867868682007,0.1918916009375,0.1822560006604,0.1930498717855,0.1865761289668,0.1870270035158,0.1849632628976,0.1881917864319,0.190079407305,0.1847230985311,0.1871766826564,0.1912254561175,0.1767341287035,0.1863811245454,0.1868725723428,0.1891660303015,0.1864100909795,0.1816417854057,0.1889226497937,0.1826300220021,0.18778324446940.7961795358611,0.8158446643765,0.8312533954947,0.7809172582106,0.797817271362,0.8164204553103,0.7858509151378,0.8021720223548,0.8169781052771,0.7940899329769,0.8007959887368,0.7837213447226,0.8171211096482,0.7988544673194,0.7961248319019,0.8627733806099,0.799553102861,0.814339514262,0.8024632554008,0.8574751175681,0.7818677795714,0.7893089707898,0.7971782586415,0.7880019840597,0.7831792064805,0.8113120794408,0.7429015709428,0.82007835524,0.7933756843018,0.7918220176327
4522021-09-27 06:11:37naphthaleneMD17sGDMLtt1000800200200000.1433110.186979139:12:0000:53:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1433109910.186979322
4532021-09-27 06:11:37naphthaleneMD17sGDMLtt25020050200000.1524950.4018520.0007410.0060331005:14:0000:21:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1526242488493,0.152747223815,0.1539160622509,0.1525435440908,0.1529421766212,0.1527538788136,0.1517048027596,0.1525681612944,0.1512281183743,0.15191678165270.4021785236464,0.4008778923405,0.3947143620064,0.4035126691491,0.4130595860444,0.3954183080728,0.4037375108957,0.398240299989,0.4098858802757,0.3968905315136
4542021-09-27 06:11:37naphthaleneMD17sGDMLtt500400100200000.1470670.2604820.0011210.0042731024:25:0000:32:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1476977618075,0.1471869531145,0.1458947033812,0.1469411166062,0.148246884891,0.1458033082171,0.1458195561248,0.1469578771291,0.1468390372948,0.14928087556480.266288819565,0.2595554917233,0.2598652849655,0.2593408549716,0.2604636438847,0.2622822932055,0.2686909879097,0.2558016945632,0.2563453494578,0.2561857827433
4552021-09-27 06:11:37naphthaleneMD17sGDMLtt25002000500200000.1426030.124942122:07:0003:41:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1426029370.12494162
4562021-09-27 06:11:37paracetamolMD17sGDMLtt1008020200000.6097582.6065190.0202400.0552763001:19:0000:24:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.6194637067131,0.5888244890984,0.6184652352948,0.6149916339409,0.6085883414411,0.5670349388008,0.6425268238033,0.6323182348851,0.6593384057759,0.5952116965444,0.6262046190629,0.5822483006601,0.6002003304367,0.617903010536,0.6068017069752,0.5927515086104,0.6310173981809,0.6015551041862,0.5848128764339,0.6087190017608,0.6246248491669,0.59366197801,0.5965272652602,0.6461503407528,0.6069649965961,0.5963958596566,0.6011671922267,0.6178402796319,0.6150700992868,0.59536896544412.569055877729,2.5862790572098,2.5704167004198,2.5719079108295,2.6654388458264,2.5186368946662,2.6226682891796,2.673012114312,2.591312297986,2.5822969836384,2.7205742192958,2.5930178912454,2.6498646337278,2.5831617362634,2.5609069417268,2.5111091795623,2.5203204633193,2.6065862712207,2.5964790296481,2.6431439521866,2.6721004514311,2.5439767993989,2.60566424741,2.7484801556367,2.6157478305189,2.5980729228749,2.6478326621946,2.5771216038709,2.633424731491,2.6169703263642
4572021-09-27 06:11:37paracetamolMD17sGDMLtt1000800200200000.2128420.804946159:26:0006:26:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2128417140.804945714
4582021-09-27 06:11:37paracetamolMD17sGDMLtt25020050200000.3984061.7836670.0054460.0199921009:14:0000:55:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.4013590908464,0.4017744337322,0.3993156356475,0.3910892335117,0.4051581228933,0.3926598746268,0.3958608132555,0.3996112236824,0.3913395441732,0.40589230777241.815327331836,1.7618554442895,1.7928346738299,1.7468699892522,1.7817277803781,1.7973212152077,1.78683078269,1.7699512722115,1.7831802733886,1.8007703378117
4592021-09-27 06:11:37paracetamolMD17sGDMLtt500400100200000.2849571.2332700.0034750.0152581054:20:0001:48:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2891434264471,0.2821747110447,0.2880629103481,0.2877639075045,0.2817939322237,0.2904417065882,0.2812861181839,0.28320001721,0.2832828353781,0.2824211966141.2556132037298,1.2174760081104,1.2466766639533,1.232908124206,1.2524620784236,1.2309913057282,1.2180752540357,1.2101376910758,1.2306038700633,1.2377535375559
4602021-09-27 06:11:37paracetamolMD17sGDMLtt25002000500200000.1716420.484089142:32:0014:45:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1716422510.484089098
4612021-09-27 06:11:37salicylicMD17sGDMLtt1008020200000.3870361.9487720.0223570.0397503000:36:0000:08:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.394195836964,0.3635922131336,0.362485894858,0.402386047478,0.3724263219788,0.3987751817705,0.3758142878523,0.3835790263966,0.3788776623748,0.3681136551806,0.3801261673137,0.3634318867207,0.4308456481976,0.3636353906409,0.4141073197036,0.4029086004945,0.3776588032194,0.405952527355,0.4428788600516,0.4095958026089,0.3620914164119,0.4218475078343,0.380169751539,0.3877705710695,0.3819531210616,0.3695294817831,0.4094561118617,0.3767524501872,0.3544514858397,0.37568234494761.9323300228052,1.9029103484542,1.9591098928494,1.9494377993361,1.9097913922113,1.9855135207207,1.914196887886,1.9243843246906,2.016304533536,1.9715203023134,1.9420970624123,1.905543143243,2.0118068870493,1.8718277539184,1.9862524140208,1.9759335245515,1.9376924068934,2.0000377916788,1.9943022745221,1.9859477946685,1.8850266062252,1.9233207854998,1.8914048512822,1.9406556123998,1.9879690534183,1.923401819325,1.9951722877253,1.9519560140612,1.9214681825088,1.9658318211476
4622021-09-27 06:11:37salicylicMD17sGDMLtt1000800200200000.1503870.502075144:57:0000:17:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1503870510.502075129
4632021-09-27 06:11:37salicylicMD17sGDMLtt25020050200000.2394741.2675140.0070480.0153381003:12:0000:11:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.2347074716665,0.2367270840155,0.2327788834886,0.2474737105611,0.2497025149239,0.241170590011,0.2498296787814,0.2323564363126,0.2361152914671,0.23387459494011.2562526782524,1.2644085618307,1.2582436919925,1.2648672615578,1.2673009043861,1.2777838767479,1.2972846551594,1.2399146849432,1.2703245250096,1.2787575189199
4642021-09-27 06:11:37salicylicMD17sGDMLtt500400100200000.1789320.8165950.0023170.0178211015:37:0000:13:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1761766094501,0.1775708685781,0.1791258025293,0.1758640066215,0.1823205692326,0.1806163483054,0.1817020613819,0.1807356933052,0.1781754321158,0.17703685946990.8074126468198,0.8080684213764,0.8054599567327,0.802860408841,0.8063460985171,0.8579895827798,0.8361428378235,0.8101680200005,0.8242708917457,0.8072316566946
4652021-09-27 06:11:37salicylicMD17sGDMLtt25002000500200000.1380520.304008149:36:0000:31:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1380522130.304007509
4662021-09-27 06:11:37tolueneMD17sGDMLtt1008020200000.2070111.0355590.0054060.0281253000:52:0000:19:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.204241218129,0.2065167003067,0.2051548301782,0.2068423577713,0.2076887861206,0.2118642614707,0.2101464226058,0.2063278466788,0.2216416763503,0.2120089294454,0.2063933026939,0.200417476312,0.1993528597083,0.2105486556153,0.2053530619909,0.206107652712,0.2138658908798,0.195607065344,0.2043076619949,0.2027574569284,0.2075133342003,0.2026984902316,0.2094747834705,0.2067868846125,0.2140302969755,0.2113641074912,0.203330820436,0.1984208549804,0.2049990611199,0.21457360382751.0658488084659,1.0312153056631,1.05205845028,1.0338196440355,1.0181147947648,1.017177840317,1.0681340727959,1.0168623007031,1.0771951851291,1.0627896773731,1.0608517813727,1.019733611044,1.0350897210218,1.0430513587572,0.9975693425739,1.0573474041786,1.0497499662019,0.9696469698342,1.0047187729311,1.010416424357,1.0376256078308,1.0223225767814,1.0661204910531,1.0068791107611,1.0783455561508,1.0183520639118,1.0421731548807,1.0085942472505,1.0081906340452,1.0867878304056
4672021-09-27 06:11:37tolueneMD17sGDMLtt1000800200200000.1203890.2276440.0006940.0017683030:24:0002:53:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1197021172881,0.1213792801906,0.1202800429797,0.1203646997085,0.120368273802,0.1219643019274,0.1193876690018,0.1211401586663,0.1202728134882,0.120854308219,0.1209834836559,0.1205744646905,0.1213655254726,0.1193620411791,0.1196446852379,0.1204428659263,0.1207909731781,0.1214096939093,0.1203068535304,0.1198446710306,0.1192962152106,0.1204700634616,0.1204233096666,0.1210383598664,0.1202918575573,0.1197980438883,0.1200855453253,0.1192809158014,0.1198033825418,0.12074402661030.2236690689047,0.2286890352088,0.2275570620307,0.2317387088035,0.2301112106163,0.2262359141199,0.2254853055359,0.2275925233666,0.2288338005601,0.2279952672927,0.2273971644247,0.2299374122105,0.2268296091223,0.2230914059567,0.2271109441538,0.2259139903823,0.2276502623328,0.2279702220833,0.2273348688519,0.2283902405064,0.2275863753732,0.2293060822411,0.2278572143701,0.2270599776114,0.2263455999089,0.226971350797,0.2283088767976,0.2287463775937,0.2277271916306,0.2298869356037
4682021-09-27 06:11:37tolueneMD17sGDMLtt25020050200000.1413120.5005760.0017420.0070333003:32:0000:32:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1406651676316,0.1392513809049,0.1430549741298,0.1400380505954,0.1418301712749,0.1434445505386,0.1427159706585,0.1411298828331,0.1398063259182,0.1392087589232,0.142901105595,0.1400952542894,0.1411647547097,0.1420817014088,0.1390261175597,0.1404209408528,0.1418246135229,0.1407137453714,0.1413568340213,0.1425018339161,0.1410649381447,0.1380273245517,0.1422780164216,0.1409881396236,0.144718987768,0.1451568411341,0.1408039292552,0.141650668223,0.138159847391,0.14329278716290.5048898016963,0.510301212698,0.5092283996646,0.5038811392271,0.4872311892575,0.5055335011149,0.5007298577584,0.4976494352062,0.4971748404061,0.5056432119909,0.5043927726493,0.490006947554,0.5043325164278,0.5020173309413,0.4974139479121,0.5007498400854,0.5108672689877,0.5007583372775,0.5037218827884,0.5072793848751,0.4984065636058,0.4835310198394,0.5047850715854,0.5037279727177,0.5003008417092,0.4920632850786,0.4972350103797,0.486911023161,0.509007324996,0.4975236622974
4692021-09-27 06:11:37tolueneMD17sGDMLtt500400100200000.1260330.3204970.0010520.0034443015:37:0000:55:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1268410009928,0.1258459483467,0.1270133843341,0.1281363103302,0.1242894438192,0.1260028186157,0.1258814561933,0.1258581918327,0.1254776694048,0.1249831004878,0.1254592933998,0.1273977763725,0.1265204256691,0.1238862826389,0.1266034478505,0.1242874566292,0.1265997132572,0.1264141585502,0.124900069587,0.1252313774273,0.1255204946319,0.1261130471689,0.1263656565848,0.1283812320795,0.1273535427084,0.1254717710181,0.1259929141551,0.1258682895124,0.1255717816432,0.12673312532050.3158010993887,0.3164513346243,0.3162228258162,0.3248672657664,0.3216663058731,0.3237712288567,0.3203148138217,0.3152722674217,0.3239481344478,0.3244758815151,0.3177913613917,0.3199940091441,0.3219302434796,0.3185417749205,0.3228722843644,0.3235679524875,0.3306375739539,0.3168032226386,0.3183627680862,0.3208700806006,0.3194500556295,0.3196961624486,0.3205762744681,0.3211714778709,0.317619373111,0.3159973628158,0.3224093520086,0.3242586065771,0.3207387186967,0.3188278127175
4702021-09-27 06:11:37tolueneMD17sGDMLtt25002000500200000.1172590.148798111:56:0009:17:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1172591790.148797622
4712021-09-27 06:11:37uracilMD17sGDMLtt1008020200000.3038031.8945590.0098070.0450673000:17:0000:05:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.3181655264401,0.3216331442968,0.3058232936857,0.3089194896975,0.3048750637254,0.298584524326,0.3093364787763,0.2918770009075,0.2893945416777,0.3049556534151,0.2883126857674,0.316349369164,0.314806369144,0.3156769783434,0.3051295048137,0.2886608873946,0.2929386367488,0.3050101941092,0.3169747168717,0.3029612257645,0.3035271182818,0.3188930630462,0.3085475196627,0.2992934532876,0.2927003284265,0.2986534082191,0.2959046981822,0.3035148818099,0.3011289399032,0.2915504464991.8654604142935,1.9113848344534,1.8773789496755,1.8331405746307,1.8966305944491,1.9407132937225,1.8542238206385,1.8150910266635,1.9168093329458,1.9363112568566,1.8979534162517,1.8403077860991,1.8857683299979,1.9239844241929,1.9357652833721,1.8829936543824,1.8504114157573,1.930482660368,1.849998201817,1.906658164195,1.9368033970097,1.9217472377209,1.9757806468388,1.9554627126935,1.7903884962773,1.9032677171225,1.8480640138174,1.8775645892087,1.9262181625103,1.9500180013719
4722021-09-27 06:11:37uracilMD17sGDMLtt1000800200200000.1369580.424766137:23:0000:12:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1369583090.424766197
4732021-09-27 06:11:37uracilMD17sGDMLtt25020050200000.1841371.0166050.0036350.0138201001:23:0000:08:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1780592809848,0.1857392975371,0.1875767416837,0.1820738197551,0.1795723990358,0.1830549263966,0.1869475317714,0.1888678498308,0.1870111160315,0.18246533220480.9891216104528,1.0070646459124,1.0372887830119,1.0109415273318,1.0215150196758,1.025123813663,1.0092898488911,1.0120732997815,1.0309099875474,1.0227169964879
4742021-09-27 06:11:37uracilMD17sGDMLtt500400100200000.1509810.6265160.0012960.0057331006:22:0000:09:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1502457955887,0.1506618682538,0.1504791939819,0.1487857259563,0.1501464292363,0.1502877045329,0.1514151291153,0.1522182616281,0.152805599873,0.15276527876890.6208553432891,0.6233708467511,0.6301796201238,0.614611788723,0.6293171700532,0.6323048557884,0.6325631318086,0.6296045672301,0.6285263775489,0.6238227523703
4752021-09-27 06:11:37uracilMD17sGDMLtt25002000500200000.1317560.267622111:16:0000:20:00CPU (2*Intel Xeon Gold 6240 Processor 18C 2.60 GHz)0.1317557770.267621541