Running Discover Module of Cerius2 in Batch Modus

To run a background job, have a look at the following executable shell script and adjust the paths and names in your files to suit your setup.

----------------- start of example executable file yourfile.run ---------------
#!/bin/csh -f

setenv BIOSYM /pub/sepp/pack/cerius2-4.5-mp/cerius2_4.5/cdiscover
setenv BIOSYM_LIBRARY /pub/sepp/pack/cerius2-4.5-mp/cerius2_4.5/cdiscover/res/
setenv LM_LICENSE_FILE /pub/sepp/pack/cerius2-4.5-mp/cerius2_4.5/License_Pack/li
censes/msilicense.dat
source /pub/sepp/pack/cerius2-4.5-mp/cerius2_4.5/install/lic_setup

if (! $?FORCEFIELD) then
setenv FORCEFIELD /your/path/to/ForceField/forcefield.frc
endif

/pub/sepp/pack/cerius2-4.5-mp/cerius2_4.5/cdiscover/exec/discovery yourfile

if ($status == 0) then
echo "Discover job completed successfully" > yourfile.status
else
echo "ERROR: An error was reported by Discover" > yourfile.status
endif
----------------- end of example executable file yourfile.run ----------------

This executable was kindly provided by Rahmi Ozisik who dicovered the problem.

ISG, 21.6.2001