[molpro-user] MOLPRO 2006.1 on IBM P690

[Mikael Johansson]

Hello!

I've compiled 2006.1 for our p690 system, without major problems. It also 
runs well in parallel using poe. I didn't use "make install", though, 
always found it to do weird things :-) Instead I just copied the lib and 
bin directories from the compilation tree to the installation tree, and 
call molpro directly.

I copy/pasted the relevant parts of the molpro.rc file and the 
LoadLeveler run script below, perhaps it helps.

Have a nice day,
     Mikael J.

--
Mikael Johansson, application specialist, science support, chemistry
CSC - IT Center for Science, P.O. Box 405, FI-02101 Espoo, Finland
Tel.: +358-9-457 2934, www.csc.fi, e-mail: mikael.johansson at csc.fi


bin/molpro.rc:
-G 8000000 # MA memory
-d$TMPDIR    # directory in which the program should be run
-I$TMPDIR    # directory to store permanent copies of int files (1)
-W$WRKDIR/wfu    # directory to store permanent copies of wf files (2,3)
-L/v/aix52_rs/appl/chem/molpro2006.1/parallel/lib/    # directory containing library files
-x/v/aix52_rs/appl/chem/molpro2006.1/parallel/bin/molprop_2006_1_i8_RS6k_270_lapi.exe # executable
-m7272727    # default memory in 8-byte words
-K4096    # mxma cache size in 8-byte words
-B64    # mxma blocking size
--tcgmsg # determines procgroup file format
-l/usr/bin/poe # program run wrapper
--environment MOLPRO_COMPILER=xlf9.1.0.5
--environment MOLPRO_BLASLIB=essl_r


job script:
#!/bin/ksh
# @ job_type = parallel
# @ total_tasks = 8
# @ class = test
# @ queue

export MP_MSG_API=LAPI
export RT_GRQ=ON
export AIXTHREAD_SCOPE=S

# Define and create scratch directories
export MOLPRO_TMPDIR=/tmp/$USER/molpro/$LOADL_JOB_NAME
mkdir -p $MOLPRO_TMPDIR

export MOLPRO_RCFILE=/v/aix52_rs/appl/chem/molpro2006.1/parallel/bin/molpro.rc

/v/aix52_rs/appl/chem/molpro2006.1/parallel/bin/molpro -d$MOLPRO_TMPDIR testjob.inp