Strange random crashes on Athlon/Linux platform

Dave Moore dtmoore at email.unc.edu
Fri Apr 27 15:30:41 BST 2001


 
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Dear MOLPRO Users,

	I just posted a bug report on this item (text included below), but I
was wondering if anyone else out there has had any problem similar to
the one described below.  Any and all help is welcome.  Cheers!

Dave Moore

I am running MOLPRO 2000.1 (properly patched) on a 1GHz Athlon under
Linux (kernel 2.2.16).  The program was built using gcc 2.95.3
(CONFIG file included at end).  The command "make test" ran with no
error messages, and the program seems to run fine for most short
jobs.  However, on long jobs (CCSD[T] potential energy surface scans
with many points), the program crashes in a seemingly random and
unreproducible fashion.  In other words, if I run the same exact
input file several times, MOLPRO will crash in a different place each
time.  Typically it crashes during the CCSD(T) calculation with an
"UNREASONABLE NORM, CALCULATION STOPPED" message, but it has also
crashed during the SCF ("UNREASONABLY HIGH ENERGY") and INT ( just
general "ERROR EXIT") routines.  I have included an example input
file that seems to produce this behavior.  When I run it, it
typically finishes the calculations for 3-12 points on the PES, and
then the next point will generate the error .. so I don't think it
can possibly be the input file, since a particular geometry will run
correctly one time, and then die the next.
At first I thought this behavior might be due to a faulty CPU in my
machine, so I swapped CPU's with another, identical machine ... but
the problem came right back, although it got through >30 steps before
crashing this time.  I also tried other CCSD(T) PES scans that have
run successfully on another platform, and these also were subject to
the same random crashes.

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