From owner-chemistry #at# ccl.net Mon May 23 15:08:01 2016
From: "Daniel Morales Salazar danielmoralessalazar91(!)gmail.com" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL:G: About checkpoint problems after using GaussView 5.0
Message-Id: <-52219-160523150548-24550-JSfeA78kOgd9k7u4iZ8KCA|a|server.ccl.net>
X-Original-From: "Daniel  Morales Salazar" <danielmoralessalazar91(a)gmail.com>
Date: Mon, 23 May 2016 15:05:47 -0400


Sent to CCL by: "Daniel  Morales Salazar" [danielmoralessalazar91:gmail.com]
Hello,

Typically I send my  jobs using Gaussian 09 by creating text scripts in 
the batch mode using UNIX's vi editor. Lately, SLURM gives my jobs 
extremely low priorities. I then decided to try the interactive mode, 
which allows me to use computational time for shorter times. I do not 
know how to use scripts in the interactive mode so I decided to use 
Gaussview 5.0.8 to send my jobs. Whenever I want to restart those jobs 
(given that the interactive session closes), the checkpoint files are 
corrupted in like 99% of the cases. I get the following message:

"$ module load gaussian/g09.d01
$ module load gaussian/gv-5.0.8
$ formchk file.chk file.fchk
 Read checkpoint file file.chk
 Write formatted file file.fchk
 Missing data for FChkPn.
 Error termination via Lnk1e at Mon May 23 20:32:58 2016.
Segmentation fault (core dumped)"

In the few cases that formchk works, when I try to visualize the 
checkpoint file in Gaussview, a message like this one appears:

"CConnectionGFCHK::Parse_GFCH() Missing or bad data: Alpha Orbital 
Energies Line Number 574"

The checkpoint files get corrupted even when re-sending the jobs using 
the interactive mode. I have tried reading into the issue but I can't 
find any input online. Does this have to do with the fact that the check 
point file is only usable in the specific cores I was assigned when 
starting the job? can anybody help me solving this issue please?

Thanks.

Sincerely,

Daniel