FOLLOW-UP Re: weird problem with MOLPRO2002.6mpp and Red Hat 8.0

[Gershom Martin (Jan M.L.)]

FOLLOW-UP:

this appears to have been a Linux kernel issue. The problem disappeared  
when we
upgraded the Linux kernels from 2.4.18-14 (the version released with  
RedHat 8.0)
to 2.4.18-27.8 (the last RedHat erratum). Then we still had instances  
where
a MOLPRO job would get killed in PBSPro but keep running, and require  
manual
kill -9. This too disappeared after we upgraded kernels yet again, to
2.4.20-13.8 (which was released for RedHat 8 on May 13).

I wonder if the earlier problems Charlie Bauschlicher was having could
have been kernel issues as well? (RH 7.3 has an early 2.4.18 kernel).

Regards
Jan Martin

On Tuesday, May 6, 2003, at 09:30 Asia/Jerusalem, Gershom (Jan M.L.)  
Martin wrote:

> 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
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