Interface to the GAMESS computational chemistry package (www.msg.ameslab.gov/gamess/gamess.html, free with registration).
Although GAMESS implements wide range of computational methods, the interface now supports only single-point semiempirical and DFTB calculations.
With this, only one instance of GAMESS can run at once because there is only one scratch directory (/tmp/gamess). As cuby normally assumes that the whole calculation is run from a scratch directory, this can be solved by setting up scratch for GAMESS within the calculation directory. Cuby creates this and sets a variable pointing to it, to use it, add the following into the rungsm script after the code listed above:
set SCR=/tmp/gamess set USERSCR=$PWD set GMSPATH=/home/rezac/bin/gamess/gamess
if ($?GAMESS_CUBY_TMP) then set SCR=$GAMESS_CUBY_TMP endif
Finally, the detection of a scheduler should be disabled in the rungms script as it interferes with cuby. To do so, comment out the following lines in the script:
if ($?PBS_O_LOGNAME) set SCHED=PBS if ($?SGE_O_LOGNAME) set SCHED=SGE