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
------------------------------------------------------------------------ 
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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
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