[molpro-user] Installing molpro in MPI version

Manhui Wang wangm9 at cardiff.ac.uk
Wed Oct 15 11:23:45 BST 2008

Hi, Ganga,
        I noticed you probably used an old unstable Global 
Arrays(4.0.6). For parallel MOLPRO the latest stable version of the 
Global Arrays toolkit (e.g., GA 4.0.8) should be downloaded. In 
addition, I haven't seen any link options for BLASLIB and LAPACKLIB in 
your CONFIG. If you are not sure about the options, just specify the 
blaspath and lapackpath, and the configure can find the right options on 
usual platforms.

The usual way to build a parallel Molpro with MPI is listed as follows:
Build and test the Global Arrays toolkit:

For examples, on a 64-bit machines with built-in MPI

make TARGET=LINUX64 FC=gfortran CC=gcc USE_MPI=y\
      MPI_INCLUDE=/opt/mpich/ch-p4/include LIBMPI=-lmpich
/opt/mpich/ch-p4/bin/mpirun ./global/testing/test.x

(2) Configure and build MOLPRO:

For example, something like

/configure -gcc -gfortran\
             -mpp -mppbase /path/to/directory/ga-4-0-8

Best wishes,

Ganga Periyasamy wrote:
> Hi,
> I have the problem during the parallel installation of Molpro2008.1 from 
> source code.Molpro dies with the following command.
> Could you please help me to overcome this problem.
> make[3]: Leaving directory '/molpro2008.1/src/Molcas'
> Make[2]:***[objects] Error 2
> I think i made a mitake in the CONFIG and have attached for some 
> suggestions.
> Thanks in advance
> Ganga
> On Tue, Oct 14, 2008 at 1:09 PM, Ganga Periyasamy 
> <ganga.periyasamy at gmail.com <mailto:ganga.periyasamy at gmail.com>> wrote:
>     Dear  Users,
>     I am doing excited multi state calculations using molpro 2008.1.
>     I would like to print overlap matrix between the two excited states.
>     I am new to this software and do not know how to do that.
>     Could you please kindly help me regarding that.
>     Thanks
>     Ganga
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Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK

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