Dalton计算报错increase maxorbs in symtrafo

jiangjiangjiang

【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 ---

小范范1989

increase maxorbs in symtrafo
需要修改源文件，同时重新编译一下。具体如何修改，dalton的。o文件还是哪个文件来，里面写了。同时论坛搜一下这个，之前有这个问题的讨论。
PS：我记得需要修改两个文件，不单纯是一个文件。

jiangjiangjiang

小范范1989 发表于 2022-12-7 22:53
increase maxorbs in symtrafo
需要修改源文件，同时重新编译一下。具体如何修改，dalton的。o文件还是哪 ...

好的，我试一下，非常感谢

sobereva

改DALTON/amfi/symtra.F里的maxorbs=700，不用改其它地方