AMBER Archive (2005)

Subject: Re: AMBER: RED: extra variable definition

From: FyD (fyd_at_u-picardie.fr)
Date: Tue Nov 22 2005 - 03:40:09 CST

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

> The solution that you gave me kills GAMESS for some reason ....

I quickly continued a little:
   #-------------------------------------------------------------------
   #------------- GAMESS - Gaussian - verifications -------------------
   #-------------------------------------------------------------------
   print "\n\t\t * Software checking *\n";
   $verif=1;
   system ('echo $PWD > .toto');
   open(TMP,"<.toto"); foreach(<TMP>){ $vlad=$_; } close(TMP);
   system ("rm .ttt");
   # print "WORKDIR = $vlad\n";
   chomp($vlad=$vlad);

   if($QMSOFT eq "GAMESS"){ #------ GAMESS ------
        #open(STDERR,">/dev/null"); # To change stdout
        #open(STDOUT,">/dev/null");
        chomp($rungms="$vlad/rungms"); #--- rungms ---
        print "rungms = $rungms\n";

I get "rungms = /home/fyd/RED-TEST/TEST-RED-II/rungms"
I work in /home/fyd/RED-TEST/TEST-RED-II/ with RED-vII.pl & rungms in this
directory...

Now I do not know where are your "gamess.X?.x" & "ddikick.x"...

So I get:
                * Software checking *
rungms [ OK ]
gamess.X?.x [ NOT FOUND ]
ddikick.x [ NOT FOUND ]
resp [ OK ]

regards, Francois

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu