Re: [AMBER] error in atomic charge calculation in RED server

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Tue, 12 Oct 2010 08:17:56 +0200

Dear Chinhsu,

> I uploaded my p2n file to the RED server to calculate atomic charges for my
> molecule, but keep getting errors from the result as below:
>
> *"Error termination via Lnk1e in /usr/local/g03-userred/l103.exe at Mon Oct
> 11 10:40:27 2010.
> Job cpu time: 0 days 0 hours 0 minutes 6.6 seconds."
> *
> I was using Mode 1 in the RED with Gaussian to either optimize geometry and
> compute the charges.

This is difficult to answer without knowing the reference of your
project in R.E.D. Server. Indeed, Gaussian outputs are striped in
R.E.D. Server in agreement with the license we got with Gaussian Inc.
This means that we might need to update R.E.D. IV to incorporate new
error messages which are not yet handled...

Many new features are going to show up in R.E.D. Server 2.0...

> Meanwhile, I used the perl package for RED-vIII.4. pl too, but got the
> error in insufficient memory for Gaussian (g09) running.

Did you try to increase the memory size in III.4 ?

[fyd.lynx RED-III.4-Tools-Files]$ grep -n "Mem" RED-vIII.4.pl
1323: printf JOB1_FILE ("%%Mem=256MB \n");
2027: printf JOB2_FILE ("%%Mem=256MB \n");

It is likely that the same error appends in R.E.D. IV/R.E.D. Server;
if you provide me the reference(s) of your R.E.D. Server job(s), I
could have a look.

regards, Francois




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Received on Mon Oct 11 2010 - 23:30:03 PDT
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