+++ /dev/null
-Nose-Hoover bath calculation
-Mol.Phys. 87 1117 (1996) Martyna et al.
-NVT-XI-RESPA algorithm
- Temperature: 300.00000
- Q = 1.00000
- 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 10.0838908445385
- 12.2081129546542 split increased to 2 itime 646904
- itsplit 1
- acceleration/energy drift too large 9.80764455252755
- 11.4190657483492 split increased to 2 itime 661628
- itsplit 1
- acceleration/energy drift too large 8.38400743034376
- 10.2755232741894 split increased to 2 itime 671315
- itsplit 1
- acceleration/energy drift too large 9.07834943093149
- 27.1854416579199 split increased to 2 itime 739404
- itsplit 1
- acceleration/energy drift too large 12.3887928192314
- 16.0947169915698 split increased to 2 itime 600324
- itsplit 1
- acceleration/energy drift too large 11.3575819375894
- 13.8933334230441 split increased to 2 itime 903223
- itsplit 1
- acceleration/energy drift too large 8.99734226275541
- 10.2811543952551 split increased to 2 itime 581229
- itsplit 1
- acceleration/energy drift too large 7.19126369265817
- 18.8964081601177 split increased to 2 itime 581846
- itsplit 1
- acceleration/energy drift too large 12.1643246330128
- 13.9036523759266 split increased to 2 itime 620500
- itsplit 1
- acceleration/energy drift too large 16.6476884800482
- 24.8020219762849 split increased to 2 itime 683729
- itsplit 1
- acceleration/energy drift too large 14.0028672783607
- 14.7576429434212 split increased to 2 itime 717208
- itsplit 1
- acceleration/energy drift too large 15.6159329535257
- 22.1751951700777 split increased to 2 itime 757550
- itsplit 1
- acceleration/energy drift too large 13.2876296609883
- 17.0874378977790 split increased to 2 itime 775852
- itsplit 1
- acceleration/energy drift too large 11.6443819324130
- 13.0734801444184 split increased to 2 itime 855501
- itsplit 1
- acceleration/energy drift too large 6.43821015262811
- 10.0473948238442 split increased to 2 itime 934300
- itsplit 1
- acceleration/energy drift too large 13.2043551429437
- 14.6292523333090 split increased to 2 itime 813883
- itsplit 1
- acceleration/energy drift too large 15.9850982990572
- 20.2597118382661 split increased to 2 itime 832329
- itsplit 1
- acceleration/energy drift too large 6.14680597161888
- 14.8530808147243 split increased to 2 itime 842717
- itsplit 1
- acceleration/energy drift too large 9.33736541306102
- 10.4713605017938 split increased to 2 itime 875236
- itsplit 1
- acceleration/energy drift too large 11.0607224694794
- 14.1727702106929 split increased to 2 itime 910181
- itsplit 1
- acceleration/energy drift too large 11.6189292087344
- 14.5093689178102 split increased to 2 itime 949710
- itsplit 1
- acceleration/energy drift too large 14.0810192159906
- 18.5982686179372 split increased to 2 itime 932087
- itsplit 1
- acceleration/energy drift too large 12.3284804673517
- 14.6789520670565 split increased to 2 itime 938515
- itsplit 1
- acceleration/energy drift too large 8.61646330143675
- 19.2744211878315 split increased to 2 itime 949780
- itsplit 1
- acceleration/energy drift too large 10.8708125328600
- 10.8949927882557 split increased to 2 itime 751320
- itsplit 1
- acceleration/energy drift too large 10.5963506583048
- 11.8629454390658 split increased to 2 itime 844776
- itsplit 1
- acceleration/energy drift too large 13.3216458457687
- 23.1487810107251 split increased to 2 itime 949649
- itsplit 1
- acceleration/energy drift too large 25.8684109125810
- 51.8837106041120 split increased to 2 itime 616909
- itsplit 1
- acceleration/energy drift too large 14.1375362351339
- 17.9935298408876 split increased to 2 itime 625870
- itsplit 1
- acceleration/energy drift too large 5.70047603606416
- 10.2837618477216 split increased to 2 itime 654698
- itsplit 1
- acceleration/energy drift too large 11.7154337294531
- 14.6952436807384 split increased to 2 itime 655197
- itsplit 1
- acceleration/energy drift too large 14.1078294084717
- 16.0759860779535 split increased to 2 itime 663062
- itsplit 1
- acceleration/energy drift too large 9.44750545589540
- 13.4124482887411 split increased to 2 itime 679707
- itsplit 1
- acceleration/energy drift too large 9.77454169928706
- 14.4160430839264 split increased to 2 itime 695040
- itsplit 1
- acceleration/energy drift too large 21.1252382570723
- 33.2827275053894 split increased to 2 itime 701263
- itsplit 1
- acceleration/energy drift too large 7.34398142700942
- 11.3835828293925 split increased to 2 itime 703957
- itsplit 1
- acceleration/energy drift too large 13.7556155356365
- 18.0257138218000 split increased to 2 itime 705077
- itsplit 1
- acceleration/energy drift too large 10.5724342406466
- 13.6013865205178 split increased to 2 itime 705528
- itsplit 1
- acceleration/energy drift too large 12.5996450434682
- 16.3220512614375 split increased to 2 itime 720220
- itsplit 1
- acceleration/energy drift too large 9.51272369450176
- 13.5150720918082 split increased to 2 itime 858152
- itsplit 1
- acceleration/energy drift too large 9.72679427808291
- 12.2957157577816 split increased to 2 itime 882947
- itsplit 1
- acceleration/energy drift too large 13.5710660568682
- 14.6814545066447 split increased to 2 itime 902305
- itsplit 1
- acceleration/energy drift too large 11.3203577801118
- 11.9949138592315 split increased to 2 itime 946838
- itsplit 1
- acceleration/energy drift too large 10.1915592779584
- 11.9697890533074 split increased to 2 itime 965203
- itsplit 1
- acceleration/energy drift too large 11.4139906777648
- 12.8266257785600 split increased to 2 itime 987887
- itsplit 1
- acceleration/energy drift too large 10.1215024687959
- 11.3439420857059 split increased to 2 itime 988588
- itsplit 1
- acceleration/energy drift too large 6.40534837074609
- 11.8289285098342 split increased to 2 itime 993303
- itsplit 1
- acceleration/energy drift too large 12.5318608340117
- 12.3079794154994 split increased to 2 itime 869354
- itsplit 1
- acceleration/energy drift too large 10.7702626974841
- 11.1926240875265 split increased to 2 itime 870042
- itsplit 1
- acceleration/energy drift too large 11.8318368899338
- 18.2887856049860 split increased to 2 itime 887090
- itsplit 1
- acceleration/energy drift too large 13.5782746275625
- 17.2033022974206 split increased to 2 itime 899570
- itsplit 1
- acceleration/energy drift too large 10.5937826281636
- 12.9193561803566 split increased to 2 itime 917632
- itsplit 1
- acceleration/energy drift too large 12.7382735474666
- 23.8057416004538 split increased to 2 itime 862606
- itsplit 1
- acceleration/energy drift too large 12.8161088239592
- 20.0634873434015 split increased to 2 itime 867987
- itsplit 1
- acceleration/energy drift too large 8.91742591449242
- 21.1233184809437 split increased to 2 itime 877127
- itsplit 1
- acceleration/energy drift too large 10.5301129572376
- 14.1074316255991 split increased to 2 itime 894790
- itsplit 1
- acceleration/energy drift too large 5.48742337786594
- 12.3567344690496 split increased to 2 itime 897432
- itsplit 1
- acceleration/energy drift too large 6.83526781112601
- 10.1599149243719 split increased to 2 itime 919726
- itsplit 1
- acceleration/energy drift too large 15.4248669302037
- 16.3244929738029 split increased to 2 itime 956811
- itsplit 1
- acceleration/energy drift too large 14.5504999773637
- 18.3443024702016 split increased to 2 itime 966303
- itsplit 1
- acceleration/energy drift too large 9.73465458464157
- 12.5187844004519 split increased to 2 itime 982327
- itsplit 1
- acceleration/energy drift too large 10.3142759067405
- 8.09352318026961 split increased to 2 itime 949011
- itsplit 1
- acceleration/energy drift too large 5.92521390460634
- 11.6716885606083 split increased to 2 itime 998072
- itsplit 1
- acceleration/energy drift too large 10.6802573090439
- 16.2924264500361 split increased to 2 itime 987735
- itsplit 1
- acceleration/energy drift too large 8.17481710226301
- 10.8759308607862 split increased to 2 itime 988606
- itsplit 1
- acceleration/energy drift too large 9.82020966622212
- 11.0272620258464 split increased to 2 itime 996063
- itsplit 1
- acceleration/energy drift too large 12.4557123052432
- 11.4846735511055 split increased to 2 itime 996926
- itsplit 1
- acceleration/energy drift too large 9.77048320605013
- 10.0709590575513 split increased to 2 itime 840270
- itsplit 1
- acceleration/energy drift too large 10.5635113176783
- 8.83926622287814 split increased to 2 itime 856824
- itsplit 1
- acceleration/energy drift too large 10.1308929674323
- 46.5628712148842 split increased to 2 itime 863772
- itsplit 1
- acceleration/energy drift too large 12.7809612412840
- 19.6186368998735 split increased to 2 itime 878322
- itsplit 1
- acceleration/energy drift too large 11.0601646360236
- 17.2925713933622 split increased to 2 itime 888840
- itsplit 1
- acceleration/energy drift too large 9.93183128963256
- 10.8405930762510 split increased to 2 itime 896508
- itsplit 1
- acceleration/energy drift too large 17.9023746026882
- 34.7821519628988 split increased to 2 itime 912284
- itsplit 1
- acceleration/energy drift too large 11.8039428143911
- 43.1144312418701 split increased to 2 itime 931323
- itsplit 1
- acceleration/energy drift too large 20.0065463758034
- 32.0358774931549 split increased to 2 itime 934018
- itsplit 1
- acceleration/energy drift too large 9.43791393567064
- 11.4751227228912 split increased to 2 itime 940234
- itsplit 1
- acceleration/energy drift too large 7.15796134750659
- 13.0379454261872 split increased to 2 itime 979385
- itsplit 1
- acceleration/energy drift too large 12.8124825327680
- 12.5020146513501 split increased to 2 itime 986130
- itsplit 1
projects / unres.git / blobdiff