No output file

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wanghong
Posts: 9
Joined: 30 May 2019, 09:01
First name(s): hong
Last name(s): wang
Affiliation: Nanjing Tech University
Country: China

No output file

Post by wanghong » 05 Jun 2019, 09:58

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.
Attachments
C2.out
(18.22 KiB) Downloaded 9 times
C2(2).mol
(4.18 KiB) Downloaded 10 times
run.sh.png
run.sh.png (7.17 KiB) Viewed 839 times
C2(2).dal
(170 Bytes) Downloaded 12 times
Last edited by wanghong on 28 Jun 2019, 07:43, edited 1 time in total.

hjaaj
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First name(s): Hans Jørgen
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Affiliation: Universith of Southern Denmark
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Re: No output file

Post by hjaaj » 05 Jun 2019, 10:19

"-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.

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magnus
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Re: No output file

Post by magnus » 05 Jun 2019, 10:50

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.

wanghong
Posts: 9
Joined: 30 May 2019, 09:01
First name(s): hong
Last name(s): wang
Affiliation: Nanjing Tech University
Country: China

Re: No output file

Post by wanghong » 06 Jun 2019, 02:33

Thank you for your reply

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