X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2FNose-Hoover%2Fff_gab%2Ffort.2;fp=examples%2Funres%2Fnew%2FREMD%2FNose-Hoover%2Fff_gab%2Ffort.2;h=2a476fe0a8cbbf580465272f7daaf46d2e9a18b0;hb=39bffec2e960cdaa362c075425c0aa94bbd673c9;hp=77adb7e4c058ee2b5693c59b7a4b5b0d98876b9e;hpb=036e8e1e671a1293c1f636d9246e3dfd74f38ec1;p=unres.git diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_gab/fort.2 b/examples/unres/new/REMD/Nose-Hoover/ff_gab/fort.2 index 77adb7e..2a476fe 100644 --- a/examples/unres/new/REMD/Nose-Hoover/ff_gab/fort.2 +++ b/examples/unres/new/REMD/Nose-Hoover/ff_gab/fort.2 @@ -3,274 +3,244 @@ 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 + 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