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Hi Bob--
The problem you were having was likely due to the fact that the
number of structures was less than the number of processors.
I've added a stanza to the script (below) which will catch this
condition and do the right thing. Please add the six lines shown below
to the appropriate spot in your script.
best regards--
Charles
!
! get parallel info
!
cpyth "from os import environ as env"
cpyth "xplor.command('eval ($proc_num=%s)' % env['XPLOR_PROCESS'] )"
cpyth "xplor.command('eval ($num_procs=%s)' % env['XPLOR_NUM_PROCESSES'])"
! this logic used if number of jobs is greater that the desired number of
! structures
eval ($num_procs=min($num_procs,$numStructs))
if ( $proc_num >= $num_procs ) then
stop
end if
eval ($firstStruct = ($proc_num * $numStructs) / $num_procs)
eval ($lastStruct = (($proc_num+1) * $numStructs) / $num_procs)
- --
Charles Schwieters email: [email protected]
www: http://schwieters.org/cds
phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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