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
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:
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