No output file

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

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wanghong
Posts: 10
Joined: 30 May 2019, 09:01
First name(s): hong
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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 20 times
C2(2).mol
(4.18 KiB) Downloaded 22 times
run.sh.png
run.sh.png (7.17 KiB) Viewed 1067 times
C2(2).dal
(170 Bytes) Downloaded 25 times
Last edited by wanghong on 28 Jun 2019, 07:43, edited 1 time in total.

hjaaj
Posts: 326
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
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Affiliation: Universith of Southern Denmark
Country: Denmark

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: 10
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

wanghong
Posts: 10
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 » 11 Sep 2019, 08:38

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
Attachments
2C4-SOC.dal
(209 Bytes) Downloaded 8 times
2C4-SOC.out
(214.68 KiB) Downloaded 8 times
1C4-SOC.dal
(209 Bytes) Downloaded 6 times
1C2-SOC.out
(549.21 KiB) Downloaded 9 times

hjaaj
Posts: 326
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: No output file

Post by hjaaj » 11 Sep 2019, 09:30

Edit ..../DALTON/include/rspprp.h and change MAXLBL from 1000 to, say, 2000 and rebuild dalton.

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