MaxIT Classic Manual do Utilizador descarregar pdf (Página 10)

Run a job

If we wrote an input-file we can start a calculation. The command can be large, so you

should use scripts/batch-files to lower complexity. I put some scripts for linux/windows

into appendix. Here is a general command line:

Linux

<progdir>/pcgamess -i <fav_dir>/test.inp -o <fav_dir>/test.out

Windows

<progdir>\pcgamess -i <fav_dir>\test.inp -o <fav_dir>\test.out

there are other useful parameters which we sould use.

-r means to remove all the scratch files which were open using FSF at the end of job.

-f forces PC GAMESS execution even in the presence of the old punch or ircdata files.

-i takes this file as input, use full qualified targets !

-o output to this file.

-p redirects all text files (punch, ircdata, etc...) to the same directory where the

output file will be placed.

-ex <ex_dir> means to copy all PC GAMESS runtime extension files from the specified

location (Linux specific)

-t <tmp_dir> means to use the specified path to create the temporary directories on

all nodes and to put there all the intermediate working files.

-b /home/gran/basifile.lib

a normal command line looks like:

[ /home/marek/pcg/pcgamess -r -f -i /data/qm/test.inp -o /data/qm/test.out -t /scratch -

b /home/marek/pcg/bset/acc-pvtz.lib ] crazy, isn't it ? So use scripts :)

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MaxIT Classic Manual do Utilizador Página 10