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.
