Your script is still wrong.
The .machines file should show:
lapw0:e0150:4
not
lapw0:e0150
:4
Therefore it tries to execute lapw0 instead of lapw0_mpi.
-----------
Anyway, the first thing is to make the sequential wien2k running. You
claimed the WIENROOT is known in the batch job.
Please do:
ls -als $WIENROOT/lapw0
Does it have execute permission ?
If yes, execute lapw0 explicitly:
x lapw0
and a second time:
lapw0 lapw0.def
Am 11.04.2021 um 13:17 schrieb leila mollabashi:
Dear Prof. Peter Blaha,
Thank you for your guides. You are right. I edited the script and added
“source ~/.bashrc, echo 'lapw0:'`hostname`' :'$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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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
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