Thank you so much for both of your reply.
Dr. Axel: The version of LAMMPS I am using is “lammps-16Aug13”. The total energy is decreasing after a few timesteps when NVE starts and is not getting conserved. There are periodiic boundary conditions in all directions. I have pasted a part of the log file for your convenience which displays the total energy during the NVE run.
Step Temp E_pair TotEng Press Volume
10000001 8349.896 -33065.752 -24432.361 399945.55 88989.43
10000200 8275.263 -32896.103 -24339.879 404940.21 88989.43
.
.
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10002800 8898.1975 -32372.052 -23171.743 421278.57 88989.43
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.
.
10045600 32270.497 -20017.211 13348.931 1147386.8 88989.43
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.
.
10068000 120085.51 265.615 124428.26 3039717.2 88989.43
10068200 123573.24 1282.3881 129051.17 3117387.2 88989.43
10068400 127051.29 2253.7103 133618.64 3206359 88989.43
10068600 142063.58 4098.1413 150985.05 3464913.5 88989.43
After this the error comes.
Dr. Varshney: I already did that before and it gave me the same error. I was trying to run a few trial cases using different damping parameters. At the time when the damping parameter was 0.1, the number of lost atoms was 2 instead of 4. Does that mean I have to reduce my damping parameter further ?
Thank you for the help.
Regards,
Upamanyu