Broken workflow for ROHF-CCSD

  • SBehnle
  • Topic Author
  • Offline
  • New Member
  • New Member
More
4 years 6 months ago #741 by SBehnle
Broken workflow for ROHF-CCSD was created by SBehnle
Dear mrcc developers,
i'm currently trying to run a canonical CCSD calculation on top of a ROHF reference.
The calculation however crashes as soon as uccsd is called.
The error message is
Code:
forrtl: No such file or directory forrtl: severe (29): file not found, unit 918, file /mnt/home/behnle/WJobs/RO-REMP/testcalcs/MRCC/H2O+/abcdaa1 Image PC Routine Line Source uccsd 0000000000E72DDC Unknown Unknown Unknown uccsd 000000000041937B Unknown Unknown Unknown uccsd 00000000004021C8 Unknown Unknown Unknown uccsd 0000000000400336 Unknown Unknown Unknown uccsd 0000000000F102E5 Unknown Unknown Unknown uccsd 0000000000400229 Unknown Unknown Unknown

Judged from the output it seems to me that ovirt does a transformation for restricted orbitals when i select scftype=ROHF and ROHFTYPE=standard but dmrcc then calls uccsd which expects other integral files.
The calculation however works when i select semicanonical orbitals. It also works when i select ccprog=mrcc.

Files present directly after the crash:
Code:
total 6.4M -rw-r--r-- 1 behnle users 9.3K 6. Sep 16:07 H2O+_MP2.out -rw-r--r-- 1 behnle users 38 6. Sep 16:07 EXIT -rw-r--r-- 1 behnle users 85 6. Sep 16:07 iface -rw-r--r-- 1 behnle users 704K 6. Sep 16:07 fort.28 -rw-r--r-- 1 behnle users 2.4M 6. Sep 16:07 fort.131 -rw-r--r-- 1 behnle users 1.5M 6. Sep 16:07 fort.87 -rw-r--r-- 1 behnle users 1.1M 6. Sep 16:07 fort.55 -rw-r--r-- 1 behnle users 7.2K 6. Sep 16:07 fort.78 -rw-r--r-- 1 behnle users 352 6. Sep 16:07 fort.56 -rw-r--r-- 1 behnle users 2.9K 6. Sep 16:07 SCFDENSITIES -rw-r--r-- 1 behnle users 2.9K 6. Sep 16:07 FOCK -rw-r--r-- 1 behnle users 17K 6. Sep 16:07 MOLDEN -rw-r--r-- 1 behnle users 4.3K 6. Sep 16:07 MOCOEF -rw-r--r-- 1 behnle users 489K 6. Sep 16:07 VARS -rw-r--r-- 1 behnle users 2.4K 6. Sep 16:07 SCHOL -rw-r--r-- 1 behnle users 4.8K 6. Sep 16:07 OEINT -rw-r--r-- 1 behnle users 7.1K 6. Sep 16:07 TEDAT -rw-r--r-- 1 behnle users 254K 6. Sep 16:07 TEINT -rw-r--r-- 1 behnle users 2.1K 6. Sep 16:07 PRINT -rw-r--r-- 1 behnle users 5.3K 6. Sep 16:07 SROOT -rw-r--r-- 1 behnle users 400 6. Sep 16:07 SYMTRA -rw-r--r-- 1 behnle users 400 6. Sep 16:07 fort.11 -rw-r--r-- 1 behnle users 49 6. Sep 16:07 OCCUP -rw-r--r-- 1 behnle users 204 6. Sep 16:07 COORD.xyz -rw-r--r-- 1 behnle users 169 6. Sep 16:07 MOLDEN.perm -rw-r--r-- 1 behnle users 1.7K 6. Sep 16:07 KEYWD -rw-r--r-- 1 behnle users 366 6. Sep 16:07 MINP -rw-r--r-- 1 behnle users 0 6. Sep 16:01 abcda -rw-r--r-- 1 behnle users 0 6. Sep 14:45 DAO -rw-r--r-- 1 behnle users 64 6. Sep 14:45 SCFDENSITIES.H.cc-pvdz.0 -rw-r--r-- 1 behnle users 704 6. Sep 14:45 SCFDENSITIES.O.cc-pvdz.0
The full input and output for the crashing calculation are attached.
Am i doing something wrong?
Best
Stefan Behnle


PS originally, my plan was to run non-RI MP2 calculations ideally both with semicanonical orbitals and iteratively with standard ROHF orbitals but according to the manual, this seems to be impossible.

Please Log in or Create an account to join the conversation.

  • kallay
  • Offline
  • Administrator
  • Administrator
  • Mihaly Kallay
More
4 years 6 months ago #742 by kallay
Replied by kallay on topic Broken workflow for ROHF-CCSD
Dear Stefan,
I cannot reproduce this. With the version you use rohftype=semicanonical is set by default, and the calculation runs smoothly. Probably you mix various mrcc versions.
Anyway, if you set rohftype=semicanonical, you should avoid this problem.
Please note that MP2 with standard ROHF orbitals is not possible.

Best regards,
Mihaly Kallay

Please Log in or Create an account to join the conversation.

  • SBehnle
  • Topic Author
  • Offline
  • New Member
  • New Member
More
4 years 6 months ago #743 by SBehnle
Replied by SBehnle on topic Broken workflow for ROHF-CCSD
Dear Prof. Kállay,
thanks for the extremely quick answer.
You were right on the potentially mixed mrcc versions, that's pretty embarrassing.
Anyway, what still does not work is when i set ccprog=ccsd and rohftype=standard.
Is this supposed to work at all?
Best regards
Stefan Behnle

PS if rohftype=semicanonical is the default, p. 118 of the manual needs to be updated IMHO

Please Log in or Create an account to join the conversation.

Time to create page: 0.041 seconds
Powered by Kunena Forum