Nose-Hoover bath calculation Mol.Phys. 87 1117 (1996) Martyna et al. 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 itsplit 1 acceleration/energy drift too large 6.10895221664829 10.5080994878034 split increased to 2 itime 251171 itsplit 1 acceleration/energy drift too large 9.96713611357368 10.7278444342403 split increased to 2 itime 711463 itsplit 1 acceleration/energy drift too large 10.0064806658085 11.9705403764126 split increased to 2 itime 750484 itsplit 1 acceleration/energy drift too large 8.99709664674769 10.3503067228688 split increased to 2 itime 618354 itsplit 1 acceleration/energy drift too large 7.05192302535523 17.0561003784193 split increased to 2 itime 784902 itsplit 1 acceleration/energy drift too large 11.3825577834735 12.7932769560824 split increased to 2 itime 827332 itsplit 1 acceleration/energy drift too large 9.24417443593958 10.5373530223862 split increased to 2 itime 908347 itsplit 1 acceleration/energy drift too large 10.4927287801629 12.9024044257076 split increased to 2 itime 934310 itsplit 1 acceleration/energy drift too large 8.47590525765201 10.5662516433962 split increased to 2 itime 997780 itsplit 1 acceleration/energy drift too large 13.3340168780839 13.7718168858320 split increased to 2 itime 865544 itsplit 1 acceleration/energy drift too large 5.91236217223106 11.2871075189086 split increased to 2 itime 919942 itsplit 1 acceleration/energy drift too large 10.2604515836813 9.83338952676769 split increased to 2 itime 673281 itsplit 1 acceleration/energy drift too large 11.2951415497763 8.58440667639174 split increased to 2 itime 686349 itsplit 1 acceleration/energy drift too large 10.9403819228949 17.6211071911718 split increased to 2 itime 700054 itsplit 1 acceleration/energy drift too large 5.56969022277486 12.1324622199339 split increased to 2 itime 765558 itsplit 1 acceleration/energy drift too large 12.0489275960967 19.1443168681847 split increased to 2 itime 774614 itsplit 1 acceleration/energy drift too large 10.1416363159730 11.3971781731848 split increased to 2 itime 788425 itsplit 1 acceleration/energy drift too large 12.2328153425136 14.7678598199712 split increased to 2 itime 854471 itsplit 1 acceleration/energy drift too large 12.6388501075801 55.2487689559854 split increased to 2 itime 720189 itsplit 1 acceleration/energy drift too large 14.2000569855572 22.6210807474007 split increased to 2 itime 734764 itsplit 1 acceleration/energy drift too large 9.84699537562064 24.6138801627725 split increased to 2 itime 740862 itsplit 1 acceleration/energy drift too large 7.68062983718713 10.3543239948451 split increased to 2 itime 751380 itsplit 1 acceleration/energy drift too large 12.1139480684704 16.0739000433504 split increased to 2 itime 759538 itsplit 1 acceleration/energy drift too large 10.5477410784867 11.9971543050139 split increased to 2 itime 777393 itsplit 1 acceleration/energy drift too large 27.2384959154701 51.4561892107674 split increased to 2 itime 785147 itsplit 1 acceleration/energy drift too large 6.61918996909648 10.4092834345698 split increased to 2 itime 785672 itsplit 1 acceleration/energy drift too large 10.6753281890232 13.9576826962118 split increased to 2 itime 822262 itsplit 1 acceleration/energy drift too large 12.0642948357035 22.1133729111769 split increased to 2 itime 852877 itsplit 1 acceleration/energy drift too large 11.5033475417987 12.4317510802736 split increased to 2 itime 856043 itsplit 1 acceleration/energy drift too large 11.0353809042148 11.9488021003724 split increased to 2 itime 860903 itsplit 1 acceleration/energy drift too large 11.0071558909439 11.3212852859065 split increased to 2 itime 896265 itsplit 1 acceleration/energy drift too large 9.48098880647470 11.1328804706735 split increased to 2 itime 962554 itsplit 1 acceleration/energy drift too large 20.8835403293376 40.5128468563947 split increased to 2 itime 873421 itsplit 1 acceleration/energy drift too large 8.51173776450411 10.1410776353290 split increased to 2 itime 892042 itsplit 1 acceleration/energy drift too large 10.1278894087521 9.93175597734157 split increased to 2 itime 907490 itsplit 1 acceleration/energy drift too large 7.00737144646961 13.9215477299559 split increased to 2 itime 921397 itsplit 1 acceleration/energy drift too large 14.6085004363814 21.3133353698604 split increased to 2 itime 923315 itsplit 1 acceleration/energy drift too large 13.6475120748507 15.6873145569907 split increased to 2 itime 940994 itsplit 1 acceleration/energy drift too large 8.40951511955094 20.3671104384497 split increased to 2 itime 943080 itsplit 1 acceleration/energy drift too large 16.1150972151442 25.6358390066988 split increased to 2 itime 954819 itsplit 1 acceleration/energy drift too large 8.86159171398580 24.0389934891672 split increased to 2 itime 975779 itsplit 1 acceleration/energy drift too large 6.25012078065036 11.4821146337285 split increased to 2 itime 997501 itsplit 1 acceleration/energy drift too large 8.02975373804776 13.9058128247899 split increased to 2 itime 954134 itsplit 1 acceleration/energy drift too large 11.6823427692266 15.0021476676271 split increased to 2 itime 997822 itsplit 1 acceleration/energy drift too large 5.99463606249681 13.3435014341549 split increased to 2 itime 941262 itsplit 1 acceleration/energy drift too large 10.9234327457148 9.18498209345477 split increased to 2 itime 933900 itsplit 1 acceleration/energy drift too large 10.7014989944187 12.5835139063996 split increased to 2 itime 937608 itsplit 1 acceleration/energy drift too large 10.7454416256838 14.8313435513320 split increased to 2 itime 946869 itsplit 1 acceleration/energy drift too large 22.1822170725631 137.330940374216 split increased to 2 itime 964575 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 itsplit 1 acceleration/energy drift too large 16.0541253269189 29.5111750547580 split increased to 2 itime 980907 itsplit 1 acceleration/energy drift too large 9.30371895806360 11.0365005283431 split increased to 2 itime 747826 itsplit 1 acceleration/energy drift too large 15.3779228047827 20.4096823009969 split increased to 2 itime 757063 itsplit 1 acceleration/energy drift too large 10.8781774579559 10.8976679352535 split increased to 2 itime 765812 itsplit 1 acceleration/energy drift too large 11.6992456838481 13.9620481296731 split increased to 2 itime 769746 itsplit 1 acceleration/energy drift too large 9.01720674822129 11.5100138973033 split increased to 2 itime 799786 itsplit 1 acceleration/energy drift too large 7.04772523200129 11.8175549847546 split increased to 2 itime 802762 itsplit 1 acceleration/energy drift too large 8.45804506998435 10.4803799266503 split increased to 2 itime 811325 itsplit 1 acceleration/energy drift too large 9.25063636378668 11.2204076975425 split increased to 2 itime 836780 itsplit 1 acceleration/energy drift too large 11.2975589401226 15.5511693433148 split increased to 2 itime 837216 itsplit 1 acceleration/energy drift too large 16.2496316757962 103.781206574212 split increased to 2 itime 852236 itsplit 1 acceleration/energy drift too large 11.5766560437504 39.7920334155238 split increased to 2 itime 852432 itsplit 1 acceleration/energy drift too large 9.37271717298446 26.1698571413672 split increased to 2 itime 855509 itsplit 1 acceleration/energy drift too large 15.6376649134830 20.2114742212021 split increased to 2 itime 904014 itsplit 1 acceleration/energy drift too large 5.26082427010231 10.3239542053421 split increased to 2 itime 909995 itsplit 1 acceleration/energy drift too large 14.1255514203856 19.1011649091343 split increased to 2 itime 910525 itsplit 1 acceleration/energy drift too large 18.8024013139991 31.5637239988613 split increased to 2 itime 943634 itsplit 1 acceleration/energy drift too large 10.7270160917479 14.0546433843316 split increased to 2 itime 957385 itsplit 1 acceleration/energy drift too large 10.0311518899159 9.66123807618685 split increased to 2 itime 971430 itsplit 1 acceleration/energy drift too large 10.0967983833338 8.42463331152800 split increased to 2 itime 902120 itsplit 1 acceleration/energy drift too large 11.2561924949802 19.4874053747430 split increased to 2 itime 947947 itsplit 1 acceleration/energy drift too large 12.2423400800582 13.1872251117196 split increased to 2 itime 952750 itsplit 1 acceleration/energy drift too large 13.0715562116816 15.7098617137039 split increased to 2 itime 959635 itsplit 1 acceleration/energy drift too large 10.0483757105287 12.6343801225713 split increased to 2 itime 963376 itsplit 1 acceleration/energy drift too large 9.32712471237710 12.5510335021778 split increased to 2 itime 974459 itsplit 1 acceleration/energy drift too large 10.1977792792089 11.5305947697030 split increased to 2 itime 976739 itsplit 1 acceleration/energy drift too large 10.2529474651543 15.1228880212918 split increased to 2 itime 985506 itsplit 1 acceleration/energy drift too large 11.9583881234370 13.8775479423186 split increased to 2 itime 986691 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 itsplit 1