Friday, March 7, 2008

Running AMBER-pbsa on NCSA machines:[1] Serial Job interactively

Running on tungsten and cobalt takes much longer time(tungsten:55 mins, cobalt:32 mins) than I expected. It takes longer time than BigRed.

1. tungsten
Set environment variables,
[leesangm@tund mm_pbsa]$ setenv AMBERHOME /usr/apps/chemistry/AMBER/Amber9/amber9
[leesangm@tund mm_pbsa]$ set path = ( $path $AMBERHOME/exe )
And get the same test package of amber test and run the command,
$AMBERHOME/exe/sander -O -i amber_min.in -o min.out -c ZINC04273785_ini.crd -p ZINC04273785_com.top -r ZINC04273785.crd -ref ZINC04273785_ini.crd

2. cobalt
Set environment variables,
[leesangm@tund mm_pbsa]$ setenv AMBERHOME /usr/apps/chemistry/amber/amber9/amber9
[leesangm@tund mm_pbsa]$ set path = ( $path $AMBERHOME/exe )
And get the same test package of amber test and run the command,
$AMBERHOME/exe/sander -O -i amber_min.in -o min.out -c ZINC04273785_ini.crd -p ZINC04273785_com.top -r ZINC04273785.crd -ref ZINC04273785_ini.crd

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