I’ve performed NVT simulation using periodic boundary condition but I’ve got following error message.
Step KinEng PotEng TotEng Temp Pxx Pyy Pzz Press
0 795.01185 -6638.003 -5842.9912 298 755.78697 -
598.03618 -661.42443 -167.89121
1000 788.1701 -5765.118 -4976.9479 295.43546 -33.769567 -
595.25834 -563.48996 -397.50595
2000 779.06361 -5719.8253 -4940.7617 292.02201 -83.628631 -
752.54056 -445.95815 -427.37578
3000 791.92125 -5725.4929 -4933.5716 296.84153 -38.551315 -
466.39653 -240.99216 -248.64667
4000 764.07389 -5676.9773 -4912.9034 286.4033 -63.560639 -
407.91526 -381.51308 -284.32966
5000 806.13504 -5669.5907 -4863.4556 302.16938 87.004059 -
599.37907 -389.08455 -300.48652
6000 785.53112 -5586.1551 -4800.624 294.44627 -42.08271 -
506.81214 -528.9709 -359.28858
7000 769.40146 -5538.9985 -4769.597 288.40027 125.76223 -
136.31944 -151.72943 -54.095547
8000 784.72586 -5512.7373 -4728.0115 294.14443 14.315857 -
302.96305 -18.342376 -102.32986
9000 813.23621 -5475.5029 -4662.2666 304.83117 88.482354 -
433.89418 -579.27698 -308.2296
10000 75753.501 -5356.3997 70397.102 28395.229 6411.453
102586.01 111643.3 73546.92
ERROR: Lost atoms: original 896 current 890
Timestep was 1fs and if I use 50-fold large relaxation time for Berendesn thermostat it is O.K.
But if I increase it to 100-fold large one, it showed the error message.
What’s wrong with it?
Best regards,
Luke