NVT-XI-RESPA algorithm
Temperature: 300.00000
Q = 1.00000
- H0= 108.655845576103
- acceleration/energy drift too large 11.9998781052206
- 13.1003840709383 split increased to 2 itime 117525
+ H0= 146.016207180849
+ acceleration/energy drift too large 10.4474823952748
+ 13.7185899653044 split increased to 2 itime 479029
itsplit 1
- acceleration/energy drift too large 6.10895221664829
- 10.5080994878034 split increased to 2 itime 251171
+ acceleration/energy drift too large 10.0838908445385
+ 12.2081129546542 split increased to 2 itime 646904
itsplit 1
- acceleration/energy drift too large 9.96713611357368
- 10.7278444342403 split increased to 2 itime 711463
+ acceleration/energy drift too large 9.80764455252755
+ 11.4190657483492 split increased to 2 itime 661628
itsplit 1
- acceleration/energy drift too large 10.0064806658085
- 11.9705403764126 split increased to 2 itime 750484
+ acceleration/energy drift too large 8.38400743034376
+ 10.2755232741894 split increased to 2 itime 671315
itsplit 1
- acceleration/energy drift too large 8.99709664674769
- 10.3503067228688 split increased to 2 itime 618354
+ acceleration/energy drift too large 9.07834943093149
+ 27.1854416579199 split increased to 2 itime 739404
itsplit 1
- acceleration/energy drift too large 7.05192302535523
- 17.0561003784193 split increased to 2 itime 784902
+ acceleration/energy drift too large 12.3887928192314
+ 16.0947169915698 split increased to 2 itime 600324
itsplit 1
- acceleration/energy drift too large 11.3825577834735
- 12.7932769560824 split increased to 2 itime 827332
+ acceleration/energy drift too large 11.3575819375894
+ 13.8933334230441 split increased to 2 itime 903223
itsplit 1
- acceleration/energy drift too large 9.24417443593958
- 10.5373530223862 split increased to 2 itime 908347
+ acceleration/energy drift too large 8.99734226275541
+ 10.2811543952551 split increased to 2 itime 581229
itsplit 1
- acceleration/energy drift too large 10.4927287801629
- 12.9024044257076 split increased to 2 itime 934310
+ acceleration/energy drift too large 7.19126369265817
+ 18.8964081601177 split increased to 2 itime 581846
itsplit 1
- acceleration/energy drift too large 8.47590525765201
- 10.5662516433962 split increased to 2 itime 997780
+ acceleration/energy drift too large 12.1643246330128
+ 13.9036523759266 split increased to 2 itime 620500
itsplit 1
- acceleration/energy drift too large 13.3340168780839
- 13.7718168858320 split increased to 2 itime 865544
+ acceleration/energy drift too large 16.6476884800482
+ 24.8020219762849 split increased to 2 itime 683729
itsplit 1
- acceleration/energy drift too large 5.91236217223106
- 11.2871075189086 split increased to 2 itime 919942
+ acceleration/energy drift too large 14.0028672783607
+ 14.7576429434212 split increased to 2 itime 717208
itsplit 1
- acceleration/energy drift too large 10.2604515836813
- 9.83338952676769 split increased to 2 itime 673281
+ acceleration/energy drift too large 15.6159329535257
+ 22.1751951700777 split increased to 2 itime 757550
itsplit 1
- acceleration/energy drift too large 11.2951415497763
- 8.58440667639174 split increased to 2 itime 686349
+ acceleration/energy drift too large 13.2876296609883
+ 17.0874378977790 split increased to 2 itime 775852
itsplit 1
- acceleration/energy drift too large 10.9403819228949
- 17.6211071911718 split increased to 2 itime 700054
+ acceleration/energy drift too large 11.6443819324130
+ 13.0734801444184 split increased to 2 itime 855501
itsplit 1
- acceleration/energy drift too large 5.56969022277486
- 12.1324622199339 split increased to 2 itime 765558
+ acceleration/energy drift too large 6.43821015262811
+ 10.0473948238442 split increased to 2 itime 934300
itsplit 1
- acceleration/energy drift too large 12.0489275960967
- 19.1443168681847 split increased to 2 itime 774614
+ acceleration/energy drift too large 13.2043551429437
+ 14.6292523333090 split increased to 2 itime 813883
itsplit 1
- acceleration/energy drift too large 10.1416363159730
- 11.3971781731848 split increased to 2 itime 788425
+ acceleration/energy drift too large 15.9850982990572
+ 20.2597118382661 split increased to 2 itime 832329
itsplit 1
- acceleration/energy drift too large 12.2328153425136
- 14.7678598199712 split increased to 2 itime 854471
+ acceleration/energy drift too large 6.14680597161888
+ 14.8530808147243 split increased to 2 itime 842717
itsplit 1
- acceleration/energy drift too large 12.6388501075801
- 55.2487689559854 split increased to 2 itime 720189
+ acceleration/energy drift too large 9.33736541306102
+ 10.4713605017938 split increased to 2 itime 875236
itsplit 1
- acceleration/energy drift too large 14.2000569855572
- 22.6210807474007 split increased to 2 itime 734764
+ acceleration/energy drift too large 11.0607224694794
+ 14.1727702106929 split increased to 2 itime 910181
itsplit 1
- acceleration/energy drift too large 9.84699537562064
- 24.6138801627725 split increased to 2 itime 740862
+ acceleration/energy drift too large 11.6189292087344
+ 14.5093689178102 split increased to 2 itime 949710
itsplit 1
- acceleration/energy drift too large 7.68062983718713
- 10.3543239948451 split increased to 2 itime 751380
+ acceleration/energy drift too large 14.0810192159906
+ 18.5982686179372 split increased to 2 itime 932087
itsplit 1
- acceleration/energy drift too large 12.1139480684704
- 16.0739000433504 split increased to 2 itime 759538
+ acceleration/energy drift too large 12.3284804673517
+ 14.6789520670565 split increased to 2 itime 938515
itsplit 1
- acceleration/energy drift too large 10.5477410784867
- 11.9971543050139 split increased to 2 itime 777393
+ acceleration/energy drift too large 8.61646330143675
+ 19.2744211878315 split increased to 2 itime 949780
itsplit 1
- acceleration/energy drift too large 27.2384959154701
- 51.4561892107674 split increased to 2 itime 785147
+ acceleration/energy drift too large 10.8708125328600
+ 10.8949927882557 split increased to 2 itime 751320
itsplit 1
- acceleration/energy drift too large 6.61918996909648
- 10.4092834345698 split increased to 2 itime 785672
+ acceleration/energy drift too large 10.5963506583048
+ 11.8629454390658 split increased to 2 itime 844776
itsplit 1
- acceleration/energy drift too large 10.6753281890232
- 13.9576826962118 split increased to 2 itime 822262
+ acceleration/energy drift too large 13.3216458457687
+ 23.1487810107251 split increased to 2 itime 949649
itsplit 1
- acceleration/energy drift too large 12.0642948357035
- 22.1133729111769 split increased to 2 itime 852877
+ acceleration/energy drift too large 25.8684109125810
+ 51.8837106041120 split increased to 2 itime 616909
itsplit 1
- acceleration/energy drift too large 11.5033475417987
- 12.4317510802736 split increased to 2 itime 856043
+ acceleration/energy drift too large 14.1375362351339
+ 17.9935298408876 split increased to 2 itime 625870
itsplit 1
- acceleration/energy drift too large 11.0353809042148
- 11.9488021003724 split increased to 2 itime 860903
+ acceleration/energy drift too large 5.70047603606416
+ 10.2837618477216 split increased to 2 itime 654698
itsplit 1
- acceleration/energy drift too large 11.0071558909439
- 11.3212852859065 split increased to 2 itime 896265
+ acceleration/energy drift too large 11.7154337294531
+ 14.6952436807384 split increased to 2 itime 655197
itsplit 1
- acceleration/energy drift too large 9.48098880647470
- 11.1328804706735 split increased to 2 itime 962554
+ acceleration/energy drift too large 14.1078294084717
+ 16.0759860779535 split increased to 2 itime 663062
itsplit 1
- acceleration/energy drift too large 20.8835403293376
- 40.5128468563947 split increased to 2 itime 873421
+ acceleration/energy drift too large 9.44750545589540
+ 13.4124482887411 split increased to 2 itime 679707
itsplit 1
- acceleration/energy drift too large 8.51173776450411
- 10.1410776353290 split increased to 2 itime 892042
+ acceleration/energy drift too large 9.77454169928706
+ 14.4160430839264 split increased to 2 itime 695040
itsplit 1
- acceleration/energy drift too large 10.1278894087521
- 9.93175597734157 split increased to 2 itime 907490
+ acceleration/energy drift too large 21.1252382570723
+ 33.2827275053894 split increased to 2 itime 701263
itsplit 1
- acceleration/energy drift too large 7.00737144646961
- 13.9215477299559 split increased to 2 itime 921397
+ acceleration/energy drift too large 7.34398142700942
+ 11.3835828293925 split increased to 2 itime 703957
itsplit 1
- acceleration/energy drift too large 14.6085004363814
- 21.3133353698604 split increased to 2 itime 923315
+ acceleration/energy drift too large 13.7556155356365
+ 18.0257138218000 split increased to 2 itime 705077
itsplit 1
- acceleration/energy drift too large 13.6475120748507
- 15.6873145569907 split increased to 2 itime 940994
+ acceleration/energy drift too large 10.5724342406466
+ 13.6013865205178 split increased to 2 itime 705528
itsplit 1
- acceleration/energy drift too large 8.40951511955094
- 20.3671104384497 split increased to 2 itime 943080
+ acceleration/energy drift too large 12.5996450434682
+ 16.3220512614375 split increased to 2 itime 720220
itsplit 1
- acceleration/energy drift too large 16.1150972151442
- 25.6358390066988 split increased to 2 itime 954819
+ acceleration/energy drift too large 9.51272369450176
+ 13.5150720918082 split increased to 2 itime 858152
itsplit 1
- acceleration/energy drift too large 8.86159171398580
- 24.0389934891672 split increased to 2 itime 975779
+ acceleration/energy drift too large 9.72679427808291
+ 12.2957157577816 split increased to 2 itime 882947
itsplit 1
- acceleration/energy drift too large 6.25012078065036
- 11.4821146337285 split increased to 2 itime 997501
+ acceleration/energy drift too large 13.5710660568682
+ 14.6814545066447 split increased to 2 itime 902305
itsplit 1
- acceleration/energy drift too large 8.02975373804776
- 13.9058128247899 split increased to 2 itime 954134
+ acceleration/energy drift too large 11.3203577801118
+ 11.9949138592315 split increased to 2 itime 946838
itsplit 1
- acceleration/energy drift too large 11.6823427692266
- 15.0021476676271 split increased to 2 itime 997822
+ acceleration/energy drift too large 10.1915592779584
+ 11.9697890533074 split increased to 2 itime 965203
itsplit 1
- acceleration/energy drift too large 5.99463606249681
- 13.3435014341549 split increased to 2 itime 941262
+ acceleration/energy drift too large 11.4139906777648
+ 12.8266257785600 split increased to 2 itime 987887
itsplit 1
- acceleration/energy drift too large 10.9234327457148
- 9.18498209345477 split increased to 2 itime 933900
+ acceleration/energy drift too large 10.1215024687959
+ 11.3439420857059 split increased to 2 itime 988588
itsplit 1
- acceleration/energy drift too large 10.7014989944187
- 12.5835139063996 split increased to 2 itime 937608
+ acceleration/energy drift too large 6.40534837074609
+ 11.8289285098342 split increased to 2 itime 993303
itsplit 1
- acceleration/energy drift too large 10.7454416256838
- 14.8313435513320 split increased to 2 itime 946869
+ acceleration/energy drift too large 12.5318608340117
+ 12.3079794154994 split increased to 2 itime 869354
itsplit 1
- acceleration/energy drift too large 22.1822170725631
- 137.330940374216 split increased to 2 itime 964575
+ acceleration/energy drift too large 10.7702626974841
+ 11.1926240875265 split increased to 2 itime 870042
itsplit 1
- acceleration/energy drift too large 4.37861831416973
- 21.3433996240882 split increased to 4 itime 964575
- itsplit 2
- acceleration/energy drift too large 18.1913679923198
- 24.9200224326050 split increased to 2 itime 978623
+ acceleration/energy drift too large 11.8318368899338
+ 18.2887856049860 split increased to 2 itime 887090
itsplit 1
- acceleration/energy drift too large 16.0541253269189
- 29.5111750547580 split increased to 2 itime 980907
+ acceleration/energy drift too large 13.5782746275625
+ 17.2033022974206 split increased to 2 itime 899570
itsplit 1
- acceleration/energy drift too large 9.30371895806360
- 11.0365005283431 split increased to 2 itime 747826
+ acceleration/energy drift too large 10.5937826281636
+ 12.9193561803566 split increased to 2 itime 917632
itsplit 1
- acceleration/energy drift too large 15.3779228047827
- 20.4096823009969 split increased to 2 itime 757063
+ acceleration/energy drift too large 12.7382735474666
+ 23.8057416004538 split increased to 2 itime 862606
itsplit 1
- acceleration/energy drift too large 10.8781774579559
- 10.8976679352535 split increased to 2 itime 765812
+ acceleration/energy drift too large 12.8161088239592
+ 20.0634873434015 split increased to 2 itime 867987
itsplit 1
- acceleration/energy drift too large 11.6992456838481
- 13.9620481296731 split increased to 2 itime 769746
+ acceleration/energy drift too large 8.91742591449242
+ 21.1233184809437 split increased to 2 itime 877127
itsplit 1
- acceleration/energy drift too large 9.01720674822129
- 11.5100138973033 split increased to 2 itime 799786
+ acceleration/energy drift too large 10.5301129572376
+ 14.1074316255991 split increased to 2 itime 894790
itsplit 1
- acceleration/energy drift too large 7.04772523200129
- 11.8175549847546 split increased to 2 itime 802762
+ acceleration/energy drift too large 5.48742337786594
+ 12.3567344690496 split increased to 2 itime 897432
itsplit 1
- acceleration/energy drift too large 8.45804506998435
- 10.4803799266503 split increased to 2 itime 811325
+ acceleration/energy drift too large 6.83526781112601
+ 10.1599149243719 split increased to 2 itime 919726
itsplit 1
- acceleration/energy drift too large 9.25063636378668
- 11.2204076975425 split increased to 2 itime 836780
+ acceleration/energy drift too large 15.4248669302037
+ 16.3244929738029 split increased to 2 itime 956811
itsplit 1
- acceleration/energy drift too large 11.2975589401226
- 15.5511693433148 split increased to 2 itime 837216
+ acceleration/energy drift too large 14.5504999773637
+ 18.3443024702016 split increased to 2 itime 966303
itsplit 1
- acceleration/energy drift too large 16.2496316757962
- 103.781206574212 split increased to 2 itime 852236
+ acceleration/energy drift too large 9.73465458464157
+ 12.5187844004519 split increased to 2 itime 982327
itsplit 1
- acceleration/energy drift too large 11.5766560437504
- 39.7920334155238 split increased to 2 itime 852432
+ acceleration/energy drift too large 10.3142759067405
+ 8.09352318026961 split increased to 2 itime 949011
itsplit 1
- acceleration/energy drift too large 9.37271717298446
- 26.1698571413672 split increased to 2 itime 855509
+ acceleration/energy drift too large 5.92521390460634
+ 11.6716885606083 split increased to 2 itime 998072
itsplit 1
- acceleration/energy drift too large 15.6376649134830
- 20.2114742212021 split increased to 2 itime 904014
+ acceleration/energy drift too large 10.6802573090439
+ 16.2924264500361 split increased to 2 itime 987735
itsplit 1
- acceleration/energy drift too large 5.26082427010231
- 10.3239542053421 split increased to 2 itime 909995
+ acceleration/energy drift too large 8.17481710226301
+ 10.8759308607862 split increased to 2 itime 988606
itsplit 1
- acceleration/energy drift too large 14.1255514203856
- 19.1011649091343 split increased to 2 itime 910525
+ acceleration/energy drift too large 9.82020966622212
+ 11.0272620258464 split increased to 2 itime 996063
itsplit 1
- acceleration/energy drift too large 18.8024013139991
- 31.5637239988613 split increased to 2 itime 943634
+ acceleration/energy drift too large 12.4557123052432
+ 11.4846735511055 split increased to 2 itime 996926
itsplit 1
- acceleration/energy drift too large 10.7270160917479
- 14.0546433843316 split increased to 2 itime 957385
+ acceleration/energy drift too large 9.77048320605013
+ 10.0709590575513 split increased to 2 itime 840270
itsplit 1
- acceleration/energy drift too large 10.0311518899159
- 9.66123807618685 split increased to 2 itime 971430
+ acceleration/energy drift too large 10.5635113176783
+ 8.83926622287814 split increased to 2 itime 856824
itsplit 1
- acceleration/energy drift too large 10.0967983833338
- 8.42463331152800 split increased to 2 itime 902120
+ acceleration/energy drift too large 10.1308929674323
+ 46.5628712148842 split increased to 2 itime 863772
itsplit 1
- acceleration/energy drift too large 11.2561924949802
- 19.4874053747430 split increased to 2 itime 947947
+ acceleration/energy drift too large 12.7809612412840
+ 19.6186368998735 split increased to 2 itime 878322
itsplit 1
- acceleration/energy drift too large 12.2423400800582
- 13.1872251117196 split increased to 2 itime 952750
+ acceleration/energy drift too large 11.0601646360236
+ 17.2925713933622 split increased to 2 itime 888840
itsplit 1
- acceleration/energy drift too large 13.0715562116816
- 15.7098617137039 split increased to 2 itime 959635
+ acceleration/energy drift too large 9.93183128963256
+ 10.8405930762510 split increased to 2 itime 896508
itsplit 1
- acceleration/energy drift too large 10.0483757105287
- 12.6343801225713 split increased to 2 itime 963376
+ acceleration/energy drift too large 17.9023746026882
+ 34.7821519628988 split increased to 2 itime 912284
itsplit 1
- acceleration/energy drift too large 9.32712471237710
- 12.5510335021778 split increased to 2 itime 974459
+ acceleration/energy drift too large 11.8039428143911
+ 43.1144312418701 split increased to 2 itime 931323
itsplit 1
- acceleration/energy drift too large 10.1977792792089
- 11.5305947697030 split increased to 2 itime 976739
+ acceleration/energy drift too large 20.0065463758034
+ 32.0358774931549 split increased to 2 itime 934018
itsplit 1
- acceleration/energy drift too large 10.2529474651543
- 15.1228880212918 split increased to 2 itime 985506
+ acceleration/energy drift too large 9.43791393567064
+ 11.4751227228912 split increased to 2 itime 940234
itsplit 1
- acceleration/energy drift too large 11.9583881234370
- 13.8775479423186 split increased to 2 itime 986691
+ acceleration/energy drift too large 7.15796134750659
+ 13.0379454261872 split increased to 2 itime 979385
itsplit 1
- acceleration/energy drift too large 10.5750450935503
- 32.9698253387146 split increased to 2 itime 988482
- itsplit 1
- acceleration/energy drift too large 9.43331950844432
- 10.7495477232566 split increased to 2 itime 900692
- itsplit 1
- acceleration/energy drift too large 12.9958201868411
- 22.3242479343416 split increased to 2 itime 905303
- itsplit 1
- acceleration/energy drift too large 9.37372029690420
- 10.3813330707683 split increased to 2 itime 916406
- itsplit 1
- acceleration/energy drift too large 9.47872443172013
- 18.1985087779943 split increased to 2 itime 927023
- itsplit 1
- acceleration/energy drift too large 11.1136048227353
- 18.3627371760905 split increased to 2 itime 947128
- itsplit 1
- acceleration/energy drift too large 7.27218003503828
- 16.7281461930931 split increased to 2 itime 957198
- itsplit 1
- acceleration/energy drift too large 6.18125683111113
- 13.9169857915671 split increased to 2 itime 958328
- itsplit 1
- acceleration/energy drift too large 17.3265818419586
- 23.9630744625035 split increased to 2 itime 974580
- itsplit 1
- acceleration/energy drift too large 6.64625816624767
- 10.3515059308238 split increased to 2 itime 992614
+ acceleration/energy drift too large 12.8124825327680
+ 12.5020146513501 split increased to 2 itime 986130
itsplit 1
projects / unres.git / blobdiff