Dear Shomesankar Bhunia,
> Can anybody please help me to modify the rungms script in GAMESS so that i
> can run a job in parallel. I have a HP workstation with 4 cpus. Thanks in
> advance.
my rungms script is in /usr/local/gamess/
- Defining the scratch directory:
[...]
# set SCR=/tmp/$USER
set SCR=/big-disk
[...]
- Defining various paths for ASCII files:
[...]
# ASCII input files (see explanation above)
setenv ERICFMT /usr/local/gamess/ericfmt.dat
setenv MCPPATH /usr/local/gamess/mcpdata
setenv EXTBAS /dev/null
setenv MAKEFP $SCR/$JOB.efp
setenv GAMMA $SCR/$JOB.gamma
setenv TRAJECT $SCR/$JOB.trj
setenv RESTART $SCR/$JOB.rst
setenv INPUT $SCR/$JOB.F05
setenv PUNCH $SCR/$JOB.dat # !!!
setenv AOINTS $SCR/$JOB.F08
[...]
- Defining the path of gamess:
[...]
set os=`uname`
if ($os == AIX) set GMSPATH=/u1/mike/gamess
if ($os == Darwin) set GMSPATH=/Users/mike/desktop/gamess
if ($os == HP-UX) set GMSPATH=/zr/mike/gamess
if ($os == Linux) set GMSPATH=/usr/local/gamess # !!!
if ($os == OSF1) set GMSPATH=/in/mike/gamess
if ($os == SunOS) set GMSPATH=/hf/mike/gamess
[...]
- Defining the number of cores for 4 cores on the same motherboard:
[...]
#
# 2. This is an example of how to run on a 4-way SMP enclosure,
# where all CPUs (aka COREs) are inside a -single- NODE.
# The example is repeated for some nodes we use as 2-way's.
if ($NCPUS > 1) then
switch (`hostname`)
# case master0.q4md-forcefieldtools.org:
# case node0.q4md-forcefieldtools.org:
# case node1.q4md-forcefieldtools.org:
# case ...
# case lynx
case 'your machine Shomesankar Bhunia' # !!!
if ($NCPUS > 4) set NCPUS=4
set NNODES=1
set HOSTLIST=(`hostname`:cpus=$NCPUS)
breaksw
default:
echo I do not know how to run this node in parallel.
exit 20
endsw
endif
#
You defined $NP = 4 at the end of the source code of R.E.D. (main
source section) and R.E.D. will execute:
rungms $input $gx 4 > $output
$gx is the number for the gamess binary you compiled; such as:
gamess.00.x
rungms $input 00 4 > $output
See
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#6
http://q4md-forcefieldtools.org/Tutorial/0-Script/0Multi-QM-GAMESS.csh
regards, Francois
PS - this can be incorporated in a queuing system using PBS...
- you could also post this type of question at q4md-fft
See
http://lists.q4md-forcefieldtools.org/wws/info/q4md-fft
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Received on Sun Sep 16 2012 - 01:30:04 PDT
