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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

Re: No output file

Posted: 11 Sep 2019, 08:38
by wanghong
Hello,professor:
I have a problem that I want to ask you.When I set ROOTS 20 in the input file, I will calculate that the file will be abnormal interruption, and there are the following prompts in the output file. Can you help me? Looking forward to your reply.

WARNING: all PP,LR,C6 input ignored because
because cubic or quadratic response has been requested.


@ MPI MASTER, node no.: 0
@ Reason: INQRTR: TOO MANY PROPERTIES SPECIFIED

Re: No output file

Posted: 11 Sep 2019, 09:30
by hjaaj
Edit ..../DALTON/include/rspprp.h and change MAXLBL from 1000 to, say, 2000 and rebuild dalton.