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  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
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  • blas/lapack versions
  • as well as gcc and glibc versions

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Problems: C atom, cc-pV5Z basis set

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4 years 10 months ago #179 by bakowies
Dear developers,

I need cc-pV5Z data for the C atom, using CCSD(T) (can be supplied by other codes), CCSDT, CCSDT(Q) (need MRCC). I have had no problems to run MRCC for this for any basis set up to cc-pVQZ, however, for cc-pV5Z, the code always crashes in the mrcc module, while the OS reports one of the following:
"...record number outside of range, unit 21..."
or
" ...error during read, unit 21, file,,,"
The code successfully runs through SCF (correct energy, -37.693676645), orbital transformation, goldstone, and xmrcc, but then stops in mrcc, where the last few lines of output are as shown in the end of this note. I had this error with the 2014 version, tried on various machines, with different numbers of cores (1, 8,..). I once tried the 2015 revision of the code, with no success either. All codes have been compiled in the preferred manner (Intel-Fortran, MKL). The problem occurs for both CCSD(T) and CCSDT(Q) (UHF reference). No problems are seen for molecules (CH4, C2H2, RHF reference) using cc-pV5Z. Input is as shown below. Any clue is greatly appreciated.

Thanks and best regards,
Dirk Bakowies

========================================================================
Input
# MRCC calculation
basis=cc-pV5Z
calc=CCSD(T)
charge= 0
scfiguess=ao
mem=6000MB
symm=off
occ=4/2

MRCC calculation

unit=bohr
geom
c

========================================================================
Output, last few lines (standalone version of MRCC)
CCSD(T) calculation


OpenMP parallel version is running.
Number of CPUs: 8
Allocation of 1025.2 Mbytes of memory...
Number of spinorbitals: 180
Number of alpha electrons: 3
Number of beta electrons: 1
Spin multiplicity: 2
z-component of spin: 1.0
Spatial symmetry is not used.
Convergence criterion: 1.0E-06
Construction of occupation graphs...
Number of 0-fold excitations: 1
Number of 1-fold excitations: 350
Number of 2-fold excitations: 34452
Total number of determinants: 34803
Calculation of coupling coefficients...

Fatal error in mrcc.
Program will stop.

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4 years 10 months ago #180 by kallay
Dear Dirk,
I have tested with several compilers and compiler versions, but I could not reproduce the problem. Probably it is a problem of the compiler version you used.
Possible solutions:
1) Try another compiler version.
2) Download the precompiled binaries.

Best regards,
Mihaly Kallay

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