[molpro-user] Failing testjobs loc_eom.test and n_uhf_fciqmc.test

[Tuononen Heikki]

Hi,



I just compiled Molpro 2012.1 with ifort (version 14.0.3) and mkl (from composer_xe_2013_sp1.3.174) in serial mode and then run all the testjobs. There seems to be two with problems:



The first:



 ERRORS DETECTED in loc_eom.test. Max error for energy=1.00570617D-07
 STATE        ENERG     ENERG-ENERGYOLD
  1.1    -154.5350562   -1.71978343D-08
  2.1    -154.1221469   -1.15337002D-08
  3.1    -154.0870278   -1.90899812D-08
  4.1    -154.0860293   -2.65540336D-08
  5.1    -154.0322256   -2.63903530D-08
  1.1    -154.5346723   -2.06508446D-08
  2.1    -154.1112551   -1.57624243D-08
  3.1    -154.0841127   -3.78332459D-08
  4.1    -154.0807804   -1.57382374D-08
  5.1    -154.0202992   -2.70004250D-08
  1.1    -154.5346723   -2.06508446D-08
  3.1    -154.0872525   -1.69885368D-08
  1.1    -154.5346723   -2.06508446D-08
  3.1    -154.0754928   -5.29949489D-08
  1.1    -154.5346723   -2.06508446D-08
  2.1    -154.1297802   -5.80482151D-09
  3.1    -154.0920520   -2.56981991D-08
  1.1    -154.5346723   -2.06508446D-08
  2.1    -154.1216660   -1.26034365D-08
  3.1    -154.0860756   -1.62419838D-08
  1.1    -154.5351216   -1.75655543D-08
  3.1    -154.0853344   -2.88179365D-08
  1.1    -154.5351216   -1.75655543D-08
  3.1    -154.0765951   -6.59164243D-08
  2.1    -153.8431778   -3.88002945D-08
  3.1    -153.8286514   -1.71936847D-08
  1.1    -154.5346723   -2.06508446D-08
  3.1    -154.0725698   -1.00570617D-07
  1.1    -154.5346723   -2.06508446D-08
  3.1    -154.0725698   -1.00570617D-07
  1.1    -154.5346723   -2.06508446D-08
  3.1    -154.0725698   -1.00570617D-07
  1.1    -154.5346720   -1.40349243D-08
  2.1    -154.0844799   -2.26346231D-08
  1.1    -154.5346720   -1.40349243D-08
  2.1    -154.0844799   -2.26346231D-08



The result for the state 3.1 (-154.725697706) is slightly lower than the reference value (last three cases).



The second:



 ERRORS DETECTED in n_uhf_fciqmc.test. Max error in energy=2.17459737D-05
 PROG         ETOT             ERRTOT           ETOT-EOLD    ERRTOT-ERROLD
 UHF      -54.39111456   0.00000000D+00   -2.13277218D-09   0.00000000D+00
 FCIQMC   -54.48011121   2.68997785D-05    2.17459737D-05   6.10977845D-06
 FCI      -54.48011505   0.00000000D+00   -4.24677182D-09   0.00000000D+00



This seems to be relevant to bug 3784. However, I thought that this is fixed for serial jobs already to give consistent results across all compilers and platforms.



Best wishes,



Heikki





Dr. Heikki M. Tuononen

Department of Chemistry

University of Jyväskylä

Finland
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