标题: Dalton计算报错increase maxorbs in symtrafo [打印本页] 作者Author: jiangjiangjiang 时间: 2022-12-7 19:54 标题: Dalton计算报错increase maxorbs in symtrafo 【Dalton计算报错，不知哪里出了问题，求帮助】
MPI MASTER, node no.: 0
Reason: increase maxorbs in symtrafo
Node 0: --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
increase maxorbs in symtrafo
Abort(100) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 100) - process 0
SERIOUS ERROR:
mpirun -np 16 /home/ls/dalton_MPI/dalton.x finished with non-zero exit code: 100
----------------------------------------------------------
WARNING for ERROR (DALTON program stopped with exit code 100)
- THEREFORE scratch directory /home/ls/dalton/scratch/DALTON_scratch_ls/DMACOB-t-03_20951 is not deleted
by this script so you may restart the calculation, if possible
( /home/ls/dalton/scratch/DALTON_scratch_ls/DMACOB-t-03_20951 may be deleted by your queueing system )
- REMEMBER to delete /home/ls/dalton/scratch/DALTON_scratch_ls/DMACOB-t-03_20951 yourself !!!
Output from 'grep -n ERROR' :
891: --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---