[Wien] problem with MPI parallization of LAWP1: FERMI - Error

[saqib]

Dear WIEN2K users,


I am currently trying to run a calculation for large organic molecule on WIEN 14.2. Due to nature of my system, K-point parallization is useless so I have to use MPI parallization.

I am using following .machines file to run on node 'fermi' with 4 cores:


lapw0:fermi:4
1:fermi:4
granularity:1
extrafine:1

While lapw0 runs without any problem, LAPW1/LAPW2 crashes with following message:
.
.
[fermi:119828] 3 more processes have sent help message help-mpi-api.txt / mpi-abort
[fermi:119828] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
mptest.scf1_1: No such file or directory.
grep: *scf1*: No such file or directory
FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory

The same calculation runs without any problem for a single core. I will really appreciate if someone can help me resolve this issue.

with best regards
Saqib Javaid
UNIST, Korea.



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