你好,请问一个问题,我在周期边界条件下minimize开始两步的VDW都是无穷大,从第三步开始才开始降低,100步是降到5w多,其他一些值也有无穷大的。但是,log文件里面并没有报错,这个结果有问题吗?
部分log:
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 0 14181.0046 6622.0692 1171.3278 17.3086 -164698.5430 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 524394.0000 9999999999.9999 9999999999.9999
OPENING EXTENDED SYSTEM TRAJECTORY FILE
MINIMIZER SLOWLY MOVING 3550 ATOMS WITH BAD CONTACTS DOWNHILL
PRESSURE: 1 2.87749e+11 1.892e+11 -1.29038e+11 1.892e+11 2.14187e+11 -1.25246e+11 -1.29038e+11 -1.25246e+11 1.40999e+11
GPRESSURE: 1 2.87749e+11 1.892e+11 -1.29038e+11 1.892e+11 2.14187e+11 -1.25246e+11 -1.29038e+11 -1.25246e+11 1.40999e+11
ENERGY: 1 14231.3128 6628.3113 1171.8588 17.3108 -170554.4364 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 524394.0000 9999999999.9999 9999999999.9999
MINIMIZER SLOWLY MOVING 2892 ATOMS WITH BAD CONTACTS DOWNHILL
PRESSURE: 2 1.58379e+10 -1.0819e+10 -6.96766e+09 -1.0819e+10 1.29903e+10 5.79707e+09 -6.96766e+09 5.79707e+09 1.04785e+10
GPRESSURE: 2 1.58379e+10 -1.0819e+10 -6.96765e+09 -1.0819e+10 1.29904e+10 5.79706e+09 -6.96766e+09 5.79707e+09 1.04786e+10
ENERGY: 2 14298.5417 6633.9598 1172.2533 17.3108 -168743.2560 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 524394.0000 9999999999.9999 9999999999.9999
MINIMIZER SLOWLY MOVING 2279 ATOMS WITH BAD CONTACTS DOWNHILL
PRESSURE: 3 6.34368e+09 -3.70087e+09 -2.83501e+09 -3.70087e+09 3.12657e+09 1.53744e+09 -2.83501e+09 1.53744e+09 2.12234e+09
GPRESSURE: 3 6.3437e+09 -3.70087e+09 -2.83501e+09 -3.70088e+09 3.12659e+09 1.53744e+09 -2.83501e+09 1.53744e+09 2.12237e+09
ENERGY: 3 14340.2791 6638.9210 1172.2533 17.3108 -165571.4263 7288678040.6184 0.0000 0.0000 0.0000 7288534637.9563 0.0000 7288534637.9563 7288534637.9563 0.0000 3864196323.5888 3864219281.6855 524394.0000 3864196323.5888 3864219281.6855