[molpro-user] molpro + GA + scalapack?

[Andy May]

Stefan,

For Molpro with GA and MPI, you should build a TCGMSG-MPI version of the
library, ie. USE_MPI=y.

Molpro's configure does not take notice of environment variables like
BLASLIB. However, I see you have already figured out how to modify LIBS
variable by using -var, and you can also do the same with BLASLIB.
Alternatively, simply run configure and when prompted about whether the
BLAS library is correct, replace with the appropriate link options. The
configure script doesn't know about scalapack, I'll look at this later,
but it doesn't matter since it should work with any blas/lapack library
if the correct link options are given.

The configure script has selected intel-mpi-gfortran because it has
found MPILIB variable to contain 'lmpigf'. The value of MPILIB is
determined by searching through PATH for mpi* compilers and running
-link_info etc. to try and get the linking options. Probably you have
mpicc before mpiicc in PATH, try setting PATH to ensure the mpiicc
appears before other mpi compilers.

Best wishes,

Andy

On 29/07/10 07:45, Stefan Becuwe wrote:
> 
> Hello,
> 
> I built GA 4.3.1 with scalapack support, using Intel mpiifort, mpiicc and 
> MKL:
> 
> make TARGET=LINUX64 \
>       IB_INCLUDE=/usr/include IB_LIB=/usr/lib64 \
>       IB_LIB_NAME="-libumad -libverbs -lpthread" \
>       ARMCI_NETWORK=OPENIB  MA_USE_ARMCI_MEM=y \
>       MSG_COMMS=MPI \
>       MPI_LIB=/easy/impi/4.0.0.027/intel64/lib64 \
>       MPI_INCLUDE=/easy/impi/4.0.0.027/intel64/include64 \
>       USE_SCALAPACK_I8=y \
>       SCALAPACK="-L/easy/imkl/10.2.5.035/lib/em64t -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_lapack -lmkl_core -liomp5 -lpthread" \
>       CC=mpiicc CXX=mpiicpc FC=mpiifort COPT='-O2 -xHOST' FOPT='-O2 -xHOST'
> 
> How can I get scalapack support into molpro (2009.1, patchlevel 34)?
> 
> I tried using the BLASLIB variable (using the options to build GA)
> 
> export BLASLIB="-L/easy/imkl/10.2.5.035/lib/em64t \
> -lmkl_scalapack_ilp64 \
> -lmkl_blacs_intelmpi_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread \
> -lmkl_lapack -lmkl_core -liomp5"
> 
> ... which seems to be ignored by molpro's configure, whether I use 
> -blaspath or not.
> 
> ./configure -batch -ifort -icc -blaspath \
> /easy/imkl/10.2.5.035/lib/em64t -mpp -mppbase /easy/ga-4-3-1 \
> -var LIBS="-L/usr/lib64 -libumad -libverbs -lm" -instroot 
> "$SOFTROOTMOLPRO"
> 
> The output of configure contains:
> 
> Use BLAS library - Intel 64-bit Math Kernel Library (MKL) for Linux
> BLASLIB=-L/easy/imkl/10.2.5.035/lib/em64t -lmkl_intel_ilp64 
> -lmkl_sequential -lmkl_core
> 
> which is clearly not the scalapack version...
> 
> Moreover, it says:
> 
> parallel=intel-mpi-gfortran
> 
> Any idea where the "gfortran" comes from?  I explicitly mentioned -ifort 
> (and also GA was built with mpiifort).
> 
> Anyway, it starts to compile, but at some point, it says:
> 
> compiling ppidd_c.c
> failed
> ppidd_c.c(41): catastrophic error: could not open source file "sndrcv.h"
>        #include <sndrcv.h>
> 
> Does this mean that   MSG_COMMS=MPI  is not a good way to build GA for 
> molpro?  Should I use   USE_MPI=y   instead (and use TCGMSG-MPI)?
> 
> 
> Any idea how to resolve these problems? Thanks in advance!
> 
> Regards
> 
> 
> Stefan Becuwe
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