[lammps-users] Errors occur when "end last 1.0 first 1.0 ", "end last/efirst 1.0 " and "end last/efirst/middle 1.0 " commands are used

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1

Dear lammps users,

I am trying to perform NEB calculation. The lammps version is LAMMPS (3 Mar 2020). When I used the "last 1.0 " or “first 1.0”. The calculation can be run without error. However, when "end last 1.0 first 1.0 ", "end last/efirst 1.0 " and "end last/efirst/middle 1.0 " commands are used, errors come. I checked the files and found the errors are different for these three commands, as shown below. I have tried use 12X2 or 24x1 to fix this problem but failed. Could you please tell me how to fix this problem? Thank in advance.

2

there is not enough information here to make any assessment of the source of the error.
the output you quote could also mean a problem with the setup of the compute node you are using or a problem with how you are running.

axel.

3

Thanks for your advice. I will try to run my script on another HPC.