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QuantumMisaka / ATST-Tools

Advanced ASE Transition State Tools for ABACUS
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Problems with parallel execution of neb_run or autoneb_run #11

Closed kleflick closed 5 months ago

kleflick commented 7 months ago

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

QuantumMisaka commented 7 months ago

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.

kleflick commented 7 months ago

hi James, I think so but how can I check it?

QuantumMisaka commented 7 months ago

You can use gpaw info to check your gpaw MPI information.

It is recommended to reinstall GPAW again in ABACUS environments

QuantumMisaka commented 5 months ago

@kleflick Are there any update ?

QuantumMisaka commented 5 months ago

@kleflick I'll close this issue, and if there are any problems you can open it up