[molpro-user] MOLPRO 2006.1 on IBM P690

[Jyh-Shyong Ho]

Hi,

I installed Molpro2006.1 on our IBM P690 with configuration options -mpp,
the compilation completed without errors, but the executable failed to run,
it always returns an error message:

Can't find mpirun in .....

Actually, it should use /usr/bin/poe as the wrpper, as in Molpro2002.6.
I used the same GA library I used for compiling Molpro2002.6. It should not
use mpirun at all, this is what I don't understand.

Here is  file /package1/chem/molpro/bin/molpro which was generated
by command "gmake install":

#!/bin/sh
MOLPRO_CONFIG="\
-G 8000000 \
-d/work1/$LOGNAME \
-I/work1/$LOGNAME \
-W$HOME/wfu \
-m7272727 \
-K4096 \
-B64 \
--tcgmsg \
-l/usr/bin/poe \
--environment MOLPRO_COMPILER=xlf8.1.1.7 \
--environment MOLPRO_COMPILER=xlf8.1.1.7 \
--environment MOLPRO_BLASLIB=essl_r \
-x /package1/chem/molpro/lib/molprop_2006_1_i8_lapi.exe \
-L /package1/chem/molpro/lib/ \
";
export MOLPRO_CONFIG
exec /package1/chem/molpro/lib/molpro $*

Any hint?

Jyh-Shyong Ho, Ph.D.
Research Scientist
National Center for High Performance Computing
Hsinchu, Taiwan, ROC