QA test fail on the current SVN development version

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

Forum Vet

1:30:53 PM PDT - Thu, May 5th 2011
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 am 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