| 1:30:53 PM PDT - Thu, May 5th 2011 |
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This one should pass, but occasionally our testing infrastructure fails a perfectly good run (often due to things being in a different order). I recommend you manually compare the key pieces of the output (energy, final geometry, etc.).
Bert
Quote: May 4th 10:14 amI have built the most recently available NWChem source (15th April) and have tried to run the fast QM test suite with 4 MPI processes:
./doqmtests.mpi 4 fast
All tests report PASSED apart from "h2o_opt".
In the doqmtests.mpi file it does not suggest that this test should fail.
The h2o_opt test does run and completes "successfully", leaving output in the "testoutputs" directory (as would be expected), claiming that NWChem had finished and exited properly.
Hence, I have some confidence that the issue is not with my system.
Can you please confirm whether this particular test - "h2o_opt" should pass or not (in this version) ?
Cheers |