Re: structure program

Posted by Luis Serrano on March 23, 2001 at 18:21:24:

In Reply to: structure program posted by Fredrik Blomgren on February 20, 2001 at 16:59:56:

Hi

Nothing related to the .rctfld file. The
problem is that you do not use the
recommended script commands:

ln -fs $MOLCAS/shell/molcas.ksh molcas
molcas run structure ...

and therefore structure cannot find the
variable molcas.

Two solutions:

add the command

ln -fs $MOLCAS/shell/molcas.ksh $WorkDir/molcas

at the beginning of your script

or obtain the updated version of MOLCAS where
a patch solves the problem.

Best

Luis

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Comments:
: Hi : Nothing related to the .rctfld file. The : problem is that you do not use the : recommended script commands: : ln -fs $MOLCAS/shell/molcas.ksh molcas : molcas run structure ... : and therefore structure cannot find the : variable molcas. : Two solutions: : add the command : ln -fs $MOLCAS/shell/molcas.ksh $WorkDir/molcas : at the beginning of your script : or obtain the updated version of MOLCAS where : a patch solves the problem. : Best : Luis