An error was reported when running the MSMPI version of lammps and questions about the openmp package

LAMMPS LAMMPS Beginners
1

Dear Community.

Could you please help me look at the problems I am currently facing？
In order to make lammps run faster, I adopted two schemes to install the msmpi version of lammps and openmp software packages, but I encountered two problems:

  • Openmp package: Does openmp package need to be installed independently? Do I need to go to openmp official website to download it?
  • Msmpi lammps: I downloaded the msmpi versions of lammps and msmpi. However, the following error occurred while running lammps.

PS C:\Program Files\LAMMPS 64-bit 2Aug2023-MSMPI\Examples\reaxff\CHO> mpiexec -np 4 lmp -in in.CHO

job aborted:
[ranks] message

[0] application aborted
aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 0

[1-3] terminated

---- error analysis -----

[0] on LAPTOP-K8KKF285
lmp aborted the job. abort code 1

---- error analysis -----

Could you give me some suggestions on how to revise it? Thank you very much for every suggestion.
Sorry for some syntax issues and formatting issues.

2

You have to distinguish between OpenMP support being enabled in the compiler when compiling LAMMPS and the including the LAMMPS OPENMP package, which includes modified compute kernels for LAMMPS that use OpenMP for multi threading (they have style names hat all have an omp suffix and thus end in /omp).

All pre-compiled Windows packages include both and no additional software is required since the support for OpenMP must be included with the compiler (unlike with MPI).

Have you rebooted after installing MS-MPI?

3

Thanks for your reply, Akohlmey! I benefited a lot from your advice.

Your suggestion made me realize that there might be a problem with the MS-MPI installation. Therefore, I reinstalled MS-MPI and manually configured the corresponding environment variables, as shown in Figures 1 and 2. Unfortunately, after many restarts, the problem still exists.

Thank you again for your advice, they enlightened me.

PS: When I try to type ‘mpiexec’ , the output looks like Figure 3.

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Figure 1

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Figure 2

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Figure 3

4

I have re-checked all the information you provide and it all looks correct.

I can reproduce this as well because it is supposed to happen. If you type “dir” in this folder, you can see that the name of the input file is in.CHO.lmp and not in.CHO (the extension may get chopped off in the Windows File Explorer unless you configure it to display extensions (as any sane person should)).

If I run the command correctly:

mpiexec -n 4 lmp -in in.CHO.lmp

it does run LAMMPS and the output is as it should be.

5

Dear Akohlmey

I’m sorry to waste your time on this stupid mistake.

The first time I saw the reply, I ran it successfully and changed the display extension. It was so embarrassing that I was busy for at least 4 days because of this issue, during which I always thought it was a problem with the MS-MPI installation.

Sorry again for wasting your time, and I beg your pardon for my folly .

Best regards,

Ripples916