MOLPRO can be tuned for a particular system by running the following
command from the base MOLPRO directory. The tuning determines which version
of a routine, blas or MOLPRO, gives the best performance and appends the
tuning results to "bin/molpro.rc".i
./bin/molpro -n 2 mpptune.com Running the test cases
Example of running with 2 nodes.
Run a small subset of tests:
make MOLPRO_OPTIONS="-n 2" -C testjobs quicktest
Run most tests except some long ones:
make MOLPRO_OPTIONS="-n 2" -C testjobs test
Run all tests:
make MOLPRO_OPTIONS="-n 2" -C testjobs bigtest
These commands can also be issued in the MOLPRO base directory.
Running the benchmark
In directory bench, type:
./configure You only need to do this once.
benchmark, i,e., small3.com with 2-way parallel, type:
runbench 2 1 small3.com Each job appends the timings to bench.tab. Timings are also listed in a table at the end of each output.