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: Leaving directory
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
Not running test, exiting.....
Finally, I also see the error
** Error ** : could not determine NUMPROCS in
I was wondering if somebody could advise on the above? Thanks, Michael
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