Re: [Wien] MPI error

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: l

[Wien] MPI error

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