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83 lines
3.5 KiB
Text
83 lines
3.5 KiB
Text
$Id$
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The Quality Assurance (QA) tests are designed to test most of
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the functionality of NWChem. As such, it is useful to run at least
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some of the tests when first installing NWChem at a site. It is
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imperative to run these tests when porting to a new platform.
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The directions given below for running the tests are for systems without
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a batch system. If you have a batch system, check out the contrib
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directory to see if there is an appropriate batch submission script.
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You will then need to run each of the tests separately and check the
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results (the nwparse.pl script can be used for the quantum (QM) and pspw
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tests for this purpose).
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Here are some steps and notes on running the QA tests:
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1) Set the environment variable NWCHEM_EXECUTABLE to the executable
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you want to use, e.g.
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% setenv NWCHEM_EXECUTABLE \
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$NWCHEM_TOP/bin/${NWCHEM_TARGET}_${NWCHEM_TARGET_CPU}/nwchem
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2) If you compiled without MPI (this is the default way to build NWChem),
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you will need to:
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a) Set the environment variable PARALLEL_PATH to the
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location of the parallel program, e.g.
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% setenv PARALLEL_PATH \
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$NWCHEM_TOP/bin/${NWCHEM_TARGET}_${NWCHEM_TARGET_CPU}/parallel
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b) Run the QM tests sequentially using the doqmtests.mpi script. Note
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that you may want to comment out the largest tests at the bottom
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of the doqmtests.mpi file on slower machines or machines without much
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memory.
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% doqmtests.mpi >& doqmtests.log &
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c) Check the doqmtests.log file for potential problems. While running,
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the test scripts place files in the $NWCHEM_TOP/QA/testoutputs
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directory. You may wish to clean out this directory after checking
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that everything is working. If a job did not work, the output can
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be found in the $NWCHEM_TOP/QA/testoutputs directory. If the problem
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seems significant and/or you are unsure whether NWChem performed the
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calculation correctly, please submit an issue from the nwchem github repository at
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https://github.com/nwchemgit/nwchem/issues/new?assignees=&labels=&template=bug_report.md&title=
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with details about your computer, the environment variables that were
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set when you compiled NWChem, and the output of the calculation that
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you are concerned about.
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d) Run the QM tests in parallel by editing the doqmtests.mpi script so that
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"procs #" is placed after the runtests.unix commands (substituting
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in the number of processors that you want to use for #). E.g.
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runtests.unix procs 2 h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite
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e) Again check the log for potential problems.
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f) Run most of the molecular dynamics (MD) tests using the runtest.md
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script. Note that this script assumes that you have a /tmp directory
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and that you want to use 2 processes. Both of these may be changed.
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% runtest.md >& runtest.md.log &
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g) Check the log (runtest.md.log) for potential problems.
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3) If you compiled with MPI, you will need to
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a) Set the environment variable MPIRUN_PATH to the location of mpirun
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if it is not in your path, e.g.
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% setenv MPIRUN_PATH /usr/local/bin/mpirun
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b) If the mpirun processor definition option is not -np, you will need
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to set the environment variable MPIRUN_NPOPT to the appropriate
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flag, e.g.
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% setenv MPIRUN_NPOPT -n
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c) Run the doqmtests.mpi and runtest.md scripts as described above, but first
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edit those files to substitute "runtests.mpi.unix" for "runtests.unix"
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and "runtest.unix"
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d) Check the log for potential problems.
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