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Problems with parallel execution of neb_run or autoneb_run

#11Closedkleflick 创建于 2024-01-26
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kleflickcommented
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
关闭于 2024-04-12 5 条评论