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No output file

Posted: 05 Jun 2019, 09:58
by wanghong
Dear all:
When I ran the 2018 version of Dalton, the system was automatically interrupted without a clear error message.I don't know what to do, so I would like to ask all teachers to help me check the problem.I would appreciate it if you could give me some advice.
Attached are my input files and output files and the content in the image is the content in my run.sh file.
Looking forward to your reply.

Re: No output file

Posted: 05 Jun 2019, 10:19
by hjaaj
"-mw 15000" sets work memory to 15000 dp words, not 15000 megawords. I suggest to use the -gb or -mb option instead, which defines work memory in gigabytes and megabytes, respectively.

Re: No output file

Posted: 05 Jun 2019, 10:50
by magnus
Also note that it is given as memory per MPI process, so that "mpirun -np 32" combined with "dalton -gb 2" will use 32*2 gb in total.

Re: No output file

Posted: 06 Jun 2019, 02:33
by wanghong
Thank you for your reply