[molpro-user] Problem in compilation of molpro2010 with GA

Manhui Wang wangm9 at cardiff.ac.uk
Mon Apr 4 17:56:32 BST 2011

Dear Evgeniy,

At PL20 of Molpro2010.1, both GA5.0.2 with TCGMSG_MPI and GA5.0.2 with
MPI work fine with Molpro. For previous patch level of Molpro2010.1, it
might not work with GA5.0.2 since at that time GA5.0.x might not be
released yet.

Here is an examples of builing Molpro2010.1 PL20 mpp version with
icc/11.1.072, ifort/11.1.072, Intel MPI/, Intel MKL/,

a) Build GA 5.0.2  TCGMSG-MPI with Intel MPI/

      ./configure  --with-tcgmsg --with-mpi="-ldl
-L/software/intel/mpi/ -lmpi -lmpigf -lmpigi -lpthread
-lrt" --with-openib="/usr/lib64 -libverbs -I/usr/include/infiniband"
CC=icc CXX=icpc  --prefix=${GA_path}-install
      make install
      make checkprogs

      mpd &
      mpiexec -np 4 ./global/testing/test.x

b)build Molpro2010.1:
./configure -batch  -icc -ifort -blaspath
/software/intel/mkl/ -mpp -mppbase ${GA_path} -var

Best wishes,

Evgeniy Gromov wrote:
> Dear Molpro Community,
> I am trying to compile molpro2010.1 with GA, the latest version
> ga-5.0.2. During the molpro compilationI get the error:
> make[3]: Entering directory 
> `/bwfs/scratch/temphomes/hd/f81/prog/molpro2010.1/src/mpp'
> compiling ppidd_c.c
> failed
> ppidd_c.c(48): catastrophic error: could not open source file "tcgmsg.h"
>          #include <tcgmsg.h>
> Either molpro needs this tcgmsg.h in any case and then I should
> recompile GA with MPI+tcgmsg (by default GA is compiled only with
> MPI) or there is an option (which I don't know) for molpro
> configure to switch tcgmsg off and use only MPI. The question is
> what of the above variants the right one. Could somebody help, please.
> Thanks!
> Best regards,
> Evgeniy

Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK

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