Subject: SCF=restart with G98A9

From: Stefan Portmann <[email-masked]>
Date: Fri, 06 Apr 2001 15:45:08 +0200

Hello

it seems to be impossible to restart any SCF calculation,
that terminated either because of reaching the MAXCYCLE
limit or was kicked out of a queue because the job reached
the max CPU limit.

All attempts failed with:

>--  Leave Link  303 at Fri Apr  6 15:19:58 2001, MaxMem=    6291456 cpu:       0.5
> (Enter /usr/c4/sw/chempool/g98.a9/l401.exe)
> FileIO operation on non-existent file.
>FileIO: IOper= 2 IFilNo(1)=-20670 Len=           4 IPos=           0 Q=    4397981628936

If I try to read the geometry from the same checkpoint file
with geom=allcheckpoint the job crashes already in
link l101 with the same message which makes no sense to me:

> Leave Link    1 at Fri Apr  6 15:13:09 2001, MaxMem=          0 cpu:       0.2
> (Enter /usr/c4/sw/chempool/g98.a9/l101.exe)
> FileIO operation on non-existent file.
>FileIO: IOper= 2 IFilNo(1)=-20502 Len=         100 IPos=       40000 Q=    4398041538016

god knows which file is non existing, the checkpoint file
is touched by gaussian and gets a new date.

It looks more like the checkpoint file is not written
properly every SCF iteration step.

Does anybody have a solution to the problem, or at least
experienced the same thing, so I can be sure not trying to
do something which is hopeless.

The problem occurs on HP-UX, OSF/1, SUPER-UX (NEC SX4/5)
with G98 Rev. A9 but used to work with G94!!!

Any comments or suggestions are very welcome

Stefan

Dr. Stefan Portmann
Laboratory of Physical Chemistry
ETH-Zurich
Universitaetsstr. 65
CH-8092 Zurich 
Switzerland

Phone: +41 (0) 1 632 57 82
Fax:   +41 (0) 1 632 16 15
e-mail: [email-masked]
WWW: http://igc.ethz.ch/portmann/