weird problem with MOLPRO2002.6mpp and Red Hat 8.0
Gershom Martin (Jan M.L.)
comartin at wicc.weizmann.ac.il
Tue May 6 07:30:30 BST 2003
Greetings:
we have a cluster of dual Xeon machines running (among others) MOLPRO
2002.6 built
for mpp with the Global Arrays toolkit.
As long as we were running RedHat Linux 7.2, all was peachy. Recently
we have
upgraded to RedHat 8.0, and MOLPRO jobs started hanging. (When it takes
half a day to
do an SCF with 180 basis functions, you get a bit suspicious.)
More than that, the MOLPRO processes will not even die when "kill
-9"ed: the machine
needs to be rebooted. I tried rebuilding MOLPRO from scratch with the
latest version
of Global Arrays (using ifc 7.0 and Intel MKL): to no avail at all. The
*scalar*
version seems to behave, which suggests the problem is some
incompatibility between
Global Arrays and a component of RedHat 8 (possibly the 2.4.18 Linux
kernel?).
Did anyone else run into this? ANy suggested workarounds?
Many thanks in advance
Bets regards
Jan Martin
------------------------------------------------------------------------
-
Prof. Gershom (Jan M.L.) Martin Computational Quantum
Chemistry
Department of Organic Chemistry / Sieff Building, Room 239
Weizmann Institute of Science / IL-76100 Rechovot / ISRAEL
Email: comartin at wicc.weizmann.ac.il Phone:
+972(8)9342533
Web site: http://theochem.weizmann.ac.il/ FAX:
+972(8)9344142
------------------------------------------------------------------------
-
*** Scientific research, no matter how 'pure' and useless it may seem,
**
*** has an annoying habit of paying for itself many times, in the long
**
*** run, in the form of greatly increased productivity.
**
*** (Robert A. Heinlein, "Beyond this horizon")
**
------------------------------------------------------------------------
-
More information about the Molpro-user
mailing list