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Error at termination of mrcc 2

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5 years 7 months ago #78 by tamas821
Dear All,

I have an input file, for which mrcc gives normal termination, but when I change the position of an atom in the input, mrcc stops with an error (for both the locally compiled and bin version of mrcc).

I get the error message:
forrtl: severe (59): list-directed I/O syntax error, unit 55, file /home1/tamas/H2Hep_CFOUR/RUN/test/fort.55

I have attached the output and fort.55 file for the case when I experienced the error.

Do you have any ideas, what I might do wrong?

Many thanks,
Tamás


The working input:
# H2He+ input file
basis=aug-cc-pVDZ
calc=FCI
mem=3000MB
dens=2
nstate=2
cmpgrp=C1
charge=1
mult=2

geom=xyz
3

H 0.0000 -0.400 0.0000
H 0.0000 0.400 0.0000
He 0.000 0.000 7.0000


The non-working input:
# H2He+ input file
basis=aug-cc-pVDZ
calc=FCI
mem=3000MB
dens=2
nstate=2
cmpgrp=C1
charge=1
mult=2

geom=xyz
3

H 0.0000 -0.400 0.0000
H 0.0000 0.400 0.0000
He 0.000 0.000 8.0000
Attachments:

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5 years 7 months ago #81 by kallay
Dear Tamás,
Thank you very much for reporting this bug. We have fixed it, and a new program version will be available soon. For the meanwhile, to fix this edit ovirt.f, in subroutine INTR2 change all write(55,"(F18.15,4I6)") statements to write(55,"(e28.20,4I6)"), and recompile the code.

Best regards,
Mihaly Kallay
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5 years 7 months ago #83 by tamas821
Dear Mihály,

thank you for the information.
If I understand the code correctly, in the file ovirt.f, in the subroutine INTR2 (implemented between lines 8990 and 12107) I can't seem to find any write(55,"(F18.15,4I6)") statements, only at lines 1634, 1637, 1638, 1658, 1661, 1662, 2252, 2255, 2256, 3220, 3223, 3224, 3244, 3247, 3248, 3864, 3867 and 3868.
Could you please give advice on which ones should be changed?

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5 years 7 months ago #84 by kallay
All of them.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: tamas821

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5 years 7 months ago #88 by tamas821
Dear Mihály,

after doing the changes you suggested and recompilation, the error dissapeared.

Thanks again for your help!
Tamás

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5 years 7 months ago - 5 years 7 months ago #89 by tamas821
Dear Mihály,

I thaught it might be worth mentioning in this thread that with the input below, the scf seems to get stuck in the first iteration step if I don't use the scfalg=direct option. Maybe this could also be related to some writing format used to store the integrals on the disk?
On the other hand, if the code gets through the scf (using the scfalg=direct option), it terminates during ovirt, because the TEDAT file is empty. The way I can reach the end of the FCI calculation is to 1) start the job without the scfalg=direct option, 2) after it gets stuck in the scf kill it (meanwhile the TEDAT file seems to be generated non empty), and 3) restart with the scfalg=direct option.

Sorry for the many posts, but I couldn't find anything about the TEDAT file in the manual.

# H2He+ input file
basis=aug-cc-pVQZ
calc=FCI
mem=3000MB
dens=0
nstate=2
cmpgrp=Cs
charge=1
mult=2
scfalg=direct

geom=xyz
3

H 0.0000 -1.000 0.0000
H 0.0000 1.100 0.0000
He 0.000 0.000 50.0000
Last edit: 5 years 7 months ago by tamas821.

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