CCSD(T) OpenMP Threads


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Gets Around
I do not see this issue.

Here is my test input:

echo

start w5_rccsdpt_cc-pvdz_energy

memory stack 4000 mb heap 100 mb global 4000 mb noverify

permanent_dir /tmp
scratch_dir /tmp

geometry units angstrom noautoz noprint
  O       2.289015       0.225784       0.175030
  H       1.837891      -0.638872       0.046444
  H       2.811304       0.122451       0.974687
  O       0.929887      -2.095904      -0.167528
  H      -0.037083      -1.936553      -0.084181
  H       1.034959      -2.583078      -0.988978
  O      -1.718101      -1.549268       0.073447
  H      -1.882083      -0.580570       0.056990
  H      -2.170566      -1.871677       0.857083
  O      -1.987637       1.157925      -0.077866
  H      -1.103971       1.590183      -0.076556
  H      -2.534625       1.699982       0.496152
  O       0.498426       2.249945      -0.063688
  H       1.178269       1.547359       0.044627
  H       0.773193       2.742924      -0.841426
end

basis "ao basis" spherical noprint
  * library cc-pvdz
end

scf
  singlet
  rhf
  thresh 1e-8
end

ccsd
  freeze atomic
  thresh 1e-9
  #nodisk
end

set ccsd:use_ccsd_omp T
task ccsd energy

set ccsd:use_ccsd_omp F
task ccsd energy


Here is the relevant portion of the output file:
 ****************************************************************************
              the segmented parallel ccsd program:    1 nodes
 ****************************************************************************




 level of theory    ccsd
 number of core         5
 number of occupied    20
 number of virtual     95
 number of deleted      0
 total functions      120
 number of shells      60
 basis label          566



   ***** ccsd parameters *****
   iprt   =     0
   convi  =  0.100E-08
   maxit  =    20
   mxvec  =     5
 memory             537375052
  Using 16 OpenMP thread(s) in CCSD
  IO offset    20.0000000000000     
  IO error message >End of File
  file_read_ga: failing reading from /tmp/w5_rccsdpt_cc-pvdz_energy.t2
  Failed reading restart vector from /tmp/w5_rccsdpt_cc-pvdz_energy.t2
  Using MP2 initial guess vector 


-------------------------------------------------------------------------
 iter     correlation     delta       rms       T2     Non-T2      Main
             energy      energy      error      ampl     ampl      Block
                                                time     time      time
-------------------------------------------------------------------------