| 3:14:35 AM PDT - Wed, May 4th 2011 |
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I 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
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