AMBER Archive (2005)

Subject: Re: AMBER: RED: extra variable definition

From: FyD (fyd_at_u-picardie.fr)
Date: Mon Nov 21 2005 - 08:58:17 CST

Quoting Vlad Cojocaru <Vlad.Cojocaru_at_eml-r.villa-bosch.de>:

> I am trying to use RED with GAMESS... and I would like to modify the
> way RED searches for the rungms executable and for the GAMESS scratch
> directory. More precisely, I have a customized rungms executable which
> should always be run from the working directory ($WORKDIR given by pwd)
> and also the scratch directory should always be $WORKDIR/scratch.
> I tried to implement this in the RED code by defining a new variable
> $WORKDIR=system("pwd");. Then I changed $rungms from 'which rungms" to
> "$WORKDIR/rungms" (see line 194) and $scrpath to "$WORKDIR/scratch".
> However, when I run RED, the variable $WORKDIR is not initialized such
> as that for instance $rungms will be equal to 0/rungms ..... Then I
> tried to define the $WORKDIR in different places in the RED code (such
> as in the beginning of the program (immediately after $start= time();)
> main program or in sub Verification .... and so on. The result was
> always the same...)

If I try this:
  system ('echo $PWD > .toto');
  open(TMP,"<.toto"); foreach(<TMP>){ $vlad=$_; } close(TMP);
  system ("rm .toto");
  print "WORKDIR = $vlad\n";

I get as WORKDIR the working directory /home/fyd/RED-TEST/TEST-RED-II

I added this just after line 189 ($verif=1;)

Tell me if this helps. Regards, Francois

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