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 -
-------------------------------------------------------------------------------------
#! /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
-------------------------------------------------------------------------------------
- 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: [email protected]
Ramat-Gan 52900, ISRAEL WWW: http://www.biu.ac.il/~aped
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