Failed to run the run.in.min of alkane_chain_single

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1

Dear LAMMPS users:

Hi, I was following the steps to run the alkane_chain_single with the codes from Moltemplate Examples, the guidance is to run the minimization first(run.in.min) and then run.in.nvt but when I ran the minimization the terminal showed this

ERROR on proc 0: Non-numeric atom coords - simulation unstable (…/domain.cpp:522)
Last command: minimize 1.0e-4 1.0e-6 100000 400000
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1
:
system msg for write_line failure : Bad file descriptor

The code for the minimization is:

PREREQUISITES:

2

works for me with the latest version of moltemplate as bundled with the LAMMPS 29 June 2019 patch release.

axel.

3

Hi, Axel. My version is LAMMPS 16mar18. I downloaded the tarball from the LAMMPS official site. Addressing my version can you tell me how to fix this issue? Thanks!

4

Hi, Axel. My version is LAMMPS 16mar18. I downloaded the tarball from the LAMMPS official site. Addressing my version can you tell me how to fix this issue? Thanks!

​i ran the same example input from that version and there is no problem either. make sure that you have unmodified files.

axel.​