Hello,
I have a couple of questions related to RED-III execution:
1) I have installed resp, gamess(the newest one) and RED-III.
I checked resp and gamess - I put them in my path, I tested them (I am
using BASH shell)- they work.
In the RED-II manual it is wrote that I have to modify the ".cshrc" file
to "run GAMESS, and "RESP program.
First question - I am not using .cshrc so I don't have to modify .cshrc
to run these programs under RED-III ?
2) I modifed three lines in rungms as it is recommended in RED-II manual
to:
setenv IRCDATA $SCR/$JOB.irc
setenv INPUT $SCR/$JOB.F05
setenv PUNCH $SCR/$JOB.dat.
3) I used Ante_RED for p2n file generation - I checked the Ante_RED.log -
without any errors, I edited p2n file as it is recommended in RED-III
tutorial.
4) I executed RED.pl (as it is recommended in RED-III tutorial) and I
noticed an error:
"DO NOT RUN THIS SCRIPT AS ROOT" so I modified the RED-III.pl script -
I deleted lines:
if($< == 0){ print "\n\t\tERROR: DO NOT RUN THIS SCRIPT AS ROOT!\n\n";
if($XRED eq "ON"){ print "\t\tPress Enter to exit.\n\n"; <STDIN>; }
exit(0);
- and I tried again - this time "Verifications of variables" passed
without any errors but I noticed the second error:
"The initial P2N file can not be found".
I checked everything, I read carefully RED-III tutoriall, RED-II manual
and I didn't find any clue.
I would like to ask if someone know what I am doing wrong and how to
solve this problem.
Thank you in advance,
Regards,
Karol Kaszuba
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Received on Sun Jul 22 2007 - 06:07:13 PDT
