[gmx-users] Problems with installing mpi-version of Gromacs

[Pinchas Aped]

Dear All:

I have installed Gromacs on a Linux (RedHat) cluster, using the following csh script - 

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#! /bin/csh

set DIR=/private/gnss/Gromacs

setenv SOFT ${DIR}/software
setenv CPPFLAGS "-I$SOFT/include"
setenv LDFLAGS "-L$SOFT/lib"
setenv NCPU 4
setenv PATH "$PATH":$SOFT/bin
cd openmpi-1.2.8; ./configure --prefix=$SOFT; make -j $NCPU; make install
cd ../fftw-3.1.3; ./configure --prefix=$SOFT --enable-float; make -j $NCPU; make install
cd ../gsl-1.11; ./configure --prefix=$SOFT; make -j $NCPU; make install
cd ../gromacs-4.0.7; ./configure --prefix=$SOFT --with-gsl; make -j $NCPU; make install
make distclean; ./configure --prefix=$SOFT --program-suffix=_mpi --enable-mpi --with-gsl; make mdrun -j $NCPU; make install-mdrun
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It seemed to have worked OK, and we could run Gromacs on a single processor.

When I tried to create a parallel version with the script -

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#! /bin/csh

set DIR=/private/gnss/Gromacs

setenv SOFT ${DIR}/software
setenv CPPFLAGS "-I$SOFT/include"
setenv LDFLAGS "-L$SOFT/lib"
setenv NCPU 4
setenv PATH "$PATH":$SOFT/bin

cd gromacs-4.0.7; ./configure --prefix=$SOFT --with-gsl --enable-mpi; make -j $NCPU mdrun; make install-mdrun
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- the installation log ended with -

.........
checking whether the MPI cc command works... configure: error: Cannot compile and link MPI code with mpicc
make: *** No rule to make target `mdrun'.  Stop.
make: *** No rule to make target `install-mdrun'.  Stop.

I can't figure out from this message what is wrong or missing with my MPI.

Can anyone help?


Thanks a lot in advance for your help

Pinchas



Dr. Pinchas Aped                      Tel.:        (+972-3) 531-7683
Department of Chemistry            FAX :      (+972-3) 738-4053
Bar-Ilan University                      E-Mail:    aped at mail.biu.ac.il
Ramat-Gan 52900, ISRAEL       WWW:   http://www.biu.ac.il/~aped
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