AMBER Archive (2009)

Subject: [AMBER] how many processors for parallel test

From: michael (michael.bane_at_manchester.ac.uk)
Date: Thu Jan 08 2009 - 05:01:41 CST

Morning folks. I'm new to Amber and have been tasked with installing
Amber10 on a local machine. The installation appears to have succeeded
and I wished to try the provided tests. However, if I use 4 processors
as suggested in the documentation then for the
        cd tgtmd/change_target.ntr && ./Run.tgtmd
test I get an error:
 Must have more residues than processors!

If I reduce the number of processors to 2 I then get errors such as

cd ti_mass/pent_LES_PIMD && ./Run.pentadiene
This test not set up for parallel
 cannot run in parallel with #residues < #pes
make[1]: Leaving directory
`/software/horace/applications/amber/amber10/test'
cd PIMD/full_cmd_water/equilib && ./Run.full_cmd
 This test case requires a least 4 mpi threads.
 The number of mpi threads must also be a multiple of 4 and not more
than 32.
 Not running test, exiting.....

Finally, I also see the error
 ** Error ** : could not determine NUMPROCS in
'/software/horace/applications/amber/amber10/test/ncsu/premd'

I was wondering if somebody could advise on the above? Thanks, Michael

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