Problems with parallel execution of neb_run or autoneb_run
kleflick opened this issue · comments
Hi, I tried to run an neb calculation with abacus with the command mpirun -np gpaw -np 5 python neb_run.py but I get the error
mpirun does not support recursive calls
[DESKTOP-OULJIUN:05140] Impossible to open the file /tmp/ompi.DESKTOP-OULJIUN.1000/pid.5113/contact.txt in write mode
[DESKTOP-OULJIUN:05140] [[44144,1],0] ORTE_ERROR_LOG: File open failure in file util/hnp_contact.c at line 91
Do you have a guess what goes wrong and how I can run a neb calculation in parallel?
Thank you
klemens
Hi @kleflick Thank you for using ATST-Tools!
Did you install GPAW and ABACUS by using the exactly same MPI environment？ It is recommended to be checked.
hi James,
I think so but how can I check it?
You can use gpaw info to check your gpaw MPI information.
It is recommended to reinstall GPAW again in ABACUS environments
@kleflick Are there any update ?
@kleflick I'll close this issue, and if there are any problems you can open it up