[Wien] MPI error

[leila mollabashi]

Dear Prof. Peter Blaha,

Thank you for your guides. You are right. I edited the script and added
“source ~/.bashrc, echo 'lapw0:'`hostname`' :'$nproc >> .machines” to it.

The crated .machines file is as follows:

lapw0:e0150

:4

1:e0150:4

1:e0150:4

granularity:1

extrafine:1

The slurm.out file is:

e0150

# .machines

bash: lapw0: command not found

real    0m0.001s

user    0m0.001s

sys     0m0.000s

grep: *scf1*: No such file or directory

grep: lapw2*.error: No such file or directory

>   stop error

When I used the following commands:

echo $WIENROOT
which lapw0
which lapw0_mpi

The following paths were printed:

/home/users/mollabashi/v19.2

/home/users/mollabashi/v19.2/lapw0

/home/users/mollabashi/v19.2/lapw0_mpi

But the error is still exists:

bash: lapw0: command not found

When I used your script in (faq page), one time the .machines file was
generated.

But it stopped due to an error.

test.scf1_1: No such file or directory.

grep: *scf1*: No such file or directory

FERMI - Error

When I loaded openmpi and ifort as well as icc in the script this error
appeared:

>SLURM_NTASKS_PER_NODE: Undefined variable.

Every time after that the

>SLURM_NTASKS_PER_NODE: Undefined variable

 error happened when I used your scripts without changing it. I have tried
several times even in a new directory with no positive effect.

>SLURM_NTASKS_PER_NODE: Undefined variable.

Sincerely yours,

Leila Mollabashi
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