Problem in runnig mpirun command

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.

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Problem in runnig mpirun command

#1 Post by » Fri Oct 06, 2023 5:00 am

After generating all 4 files i.e. POTCAR, POSCAR, INCAR, and KPOINT required for further calculations, i tried to run the command:
[pc@fedora ~]$ cd ~/Downloads/VASP/Calculation/GST/
[pc@fedora GST]$ mpirun -np2 vaspstd

But it's showing:
Open MPI has detected that a parameter given to a command line
option does not match the expected format:

Option: n
Param: vaspstd

This is frequently caused by omitting to provide the parameter
to an option that requires one. Please check the command line and try again.

I am not able for figure it out that what are the changes that required to make in which file or anything else can fix this problem?

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Re: Problem in runnig mpirun command

#2 Post by andreas.singraber » Fri Oct 06, 2023 7:49 am


You probably just forgot the spaces between the arguments, the correct invocation of mpirun should be:

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mpirun -np 2 vasp_std
Note the spaces between the np argument and the number. Also, the VASP executable has an underscore in its name. If VASP's bin folder is not in your $PATH variable you will also have to give the full path, e.g.

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mpirun -np 2 /path/to/vasp/bin/vasp_std
Since this is not a bug, I will move the topic to the installation issues forum.

All the best,
Andreas Singraber

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