Lost atoms

Step Time Temp Volume Density Press PotEng KinEng TotEng
0 0 85 1108977.9 1.3953999 4.8580007e+21 1.9642481e+22 5910.3353 1.9642481e+22
ERROR: Lost atoms: original 23328 current 23120 (ā€¦/thermo.cpp:398)

The potential energy is too high !

After I use the following the simulation runs fine !.

minimize 1.0e-4 1.0e-6 100 1000


If the time=0 pressure is huge, that means forces are

huge, which will lead to bad dynamics. Unless you minimize first.


Change boundary to ā€˜s s sā€™ and your problems go away. You are getting close contacts at the periodic boundaries. You need to choose box dimensions that are consistent with the fcc lattice.

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