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