Dear Lammps Users,
I almost a newbie in Lammps. Sorry if the question is trivial! I tried to force/energy minimize a graphene structure consisting ~500k of atoms. The minimization stucks with no update of the minimum force and potential energy as:
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30450 -2987776.5 0 -33.383522 -249.41474 0.01103906 486.05263 2104.2588 400 0 0.2559783 0.14948717
30500 -2987776.5 0 -33.383522 -249.41474 0.01103906 486.05263 2104.2588 400 0 0.2559783 0.14948717
30550 -2987776.5 0 -33.383522 -249.41474 0.01103906 486.05263 2104.2588 400 0 0.2559783 0.14948717
30600 -2987776.5 0 -33.383522 -249.41474 0.01103906 486.05263 2104.2588 400 0 0.2559783 0.14948717
30650 -2987776.5 0 -33.383522 -249.41474 0.01103906 486.05263 2104.2588 400 0 0.2559783 0.14948717
30700 -2987776.5 0 -33.383522 -249.41474 0.01103906 486.05263 2104.2588 400 0 0.2559783 0.14948717
30750 -2987776.5 0 -33.383522 -249.41474 0.01103906 486.05263 2104.2588 400 0 0.2559783 0.14948717
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The dump files are also show no change after at all. In order to continue the relaxation I used the last configuration file as new data file to start. Is this a compiler issue? I only used Intel Parallel Xe compiler+MKL+ MPI in different machines with AMD and Intel cpus, but eventually this happens no matter how. Even the latest versions of lammps turns out the same. Any suggestions would be appreciated!
Best regards,
Moe Monazam