[molpro-user] problem with parallel molpro

["Dr. Carsten Müller"]

Dear Molpro experts,

we are currently testing different parallel versions of molpro 2012 on
this computer

http://www.zedat.fu-berlin.de/Compute/Soroban

and have difficulties to get consistent numbers. The outputs s0000_2.out
and s0000_2.out_8 where running on three cores on three different nodes or
4 cores on one node, respectively. However, only the latter output gives
an MP2 correlation energy which is consistent with older Molpro versions.

In one attempt (s0000_2.out_4_correct-O0_2N), turning of all optimization
of the compiler and running the job on two cores distributed over two
nodes we managed to get the correct value for MP2.

We did use the latest molpro version. Parameters for configuring the
global arrays (mysetup), molpro (mysetup_impi-5.1.1) and the final CONFIG
file are attached.

Can anyone suggest where to look for the source of this error?
Feel free to ask me for more details.

Regards,
Carsten Müller
-- 
Institut für Chemie und Biochemie
Fachbereich für Physikalische und Theoretische Chemie
Freie Universität Berlin
Takustraße 3
D-14195 Berlin

Tel. +49 30 838-52645
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