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<p>Hi,</p>
<p> </p>
<p>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:</p>
<p> </p>
<p>The first:</p>
<p> </p>
<p> ERRORS DETECTED in loc_eom.test. Max error for energy=1.00570617D-07<br>
STATE ENERG ENERG-ENERGYOLD<br>
1.1 -154.5350562 -1.71978343D-08<br>
2.1 -154.1221469 -1.15337002D-08<br>
3.1 -154.0870278 -1.90899812D-08<br>
4.1 -154.0860293 -2.65540336D-08<br>
5.1 -154.0322256 -2.63903530D-08<br>
1.1 -154.5346723 -2.06508446D-08<br>
2.1 -154.1112551 -1.57624243D-08<br>
3.1 -154.0841127 -3.78332459D-08<br>
4.1 -154.0807804 -1.57382374D-08<br>
5.1 -154.0202992 -2.70004250D-08<br>
1.1 -154.5346723 -2.06508446D-08<br>
3.1 -154.0872525 -1.69885368D-08<br>
1.1 -154.5346723 -2.06508446D-08<br>
3.1 -154.0754928 -5.29949489D-08<br>
1.1 -154.5346723 -2.06508446D-08<br>
2.1 -154.1297802 -5.80482151D-09<br>
3.1 -154.0920520 -2.56981991D-08<br>
1.1 -154.5346723 -2.06508446D-08<br>
2.1 -154.1216660 -1.26034365D-08<br>
3.1 -154.0860756 -1.62419838D-08<br>
1.1 -154.5351216 -1.75655543D-08<br>
3.1 -154.0853344 -2.88179365D-08<br>
1.1 -154.5351216 -1.75655543D-08<br>
3.1 -154.0765951 -6.59164243D-08<br>
2.1 -153.8431778 -3.88002945D-08<br>
3.1 -153.8286514 -1.71936847D-08<br>
1.1 -154.5346723 -2.06508446D-08<br>
3.1 -154.0725698 -1.00570617D-07<br>
1.1 -154.5346723 -2.06508446D-08<br>
3.1 -154.0725698 -1.00570617D-07<br>
1.1 -154.5346723 -2.06508446D-08<br>
3.1 -154.0725698 -1.00570617D-07<br>
1.1 -154.5346720 -1.40349243D-08<br>
2.1 -154.0844799 -2.26346231D-08<br>
1.1 -154.5346720 -1.40349243D-08<br>
2.1 -154.0844799 -2.26346231D-08</p>
<p> </p>
<p>The result for the state 3.1 (-154.725697706) is slightly lower than the reference value (last three cases).
</p>
<p> </p>
<p>The second:</p>
<p> </p>
<p> ERRORS DETECTED in n_uhf_fciqmc.test. Max error in energy=2.17459737D-05<br>
PROG ETOT ERRTOT ETOT-EOLD ERRTOT-ERROLD<br>
UHF -54.39111456 0.00000000D+00 -2.13277218D-09 0.00000000D+00<br>
FCIQMC -54.48011121 2.68997785D-05 2.17459737D-05 6.10977845D-06<br>
FCI -54.48011505 0.00000000D+00 -4.24677182D-09 0.00000000D+00</p>
<p> </p>
<p>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.</p>
<p> </p>
<p>Best wishes,</p>
<p> </p>
<p>Heikki</p>
<p> </p>
<p> </p>
<p>Dr. Heikki M. Tuononen</p>
<p>Department of Chemistry</p>
<p>University of Jyväskylä</p>
<p>Finland</p>
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