Alok wrote:
Hi,
I am trying to run GROMACS in parallel on a SUN Cluster with MPICH. I
had installed FFTW 2.1.5 and Gromacs 3.2.1 without any error massage,
but when i tried to use mdrun_mpi (or even mdrun_mpi -h) I got the
following error message.
how about
mpirun mdrun -h
########################################################################################
[0] MPI Abort by user Aborting program !
[0] Aborting program!
p0_1870: p4_error: : 0
########################################################################################
I followed the follwing procedure for installing FFTW 2.1.5 and GROMACS
3.2.1.
First of all I set the PATH for MPICH files in my .profile file.
PATH=/opt/mpichdefault-1.2.6/bin:$PATH
PATH=/opt/mpichdefault-1.2.6/lib:$PATH
PATH=/opt/mpichdefault-1.2.6/include:$PATH
########################################### FFTW 2.1.5
#########################################
export MPICC=mpicc
export LIBS="-lmpich -lfmpich -lpmpich"
export MPILIBS="-L/opt/mpichdefault-1.2.6/lib"
export CPPFLAGS="-I/opt/mpichdefault-1.2.6/include"
export LDFLAGS="-L/opt/mpichdefault-1.2.6/lib"
./configure --enable-float
--prefix=/users/bsbe/phd/alokjain/install/fftw --enable-mpi
make
make install
#################################################################################################
########################################## GROMACS 3.2.1
########################################
export LDFLAGS="-L/opt/mpichdefault-1.2.6/lib
-L/users/bsbe/phd/alokjain/install/fftw/lib"
export CPPFLAGS="-I/opt/mpichdefault-1.2.6/include
-I/users/bsbe/phd/alokjain/install/fftw/include"
./configure --enable-mpi
--prefix=/users/bsbe/phd/alokjain/install/gromacs --program-suffix=_mpi
make
make install
#################################################################################################
Any ideas regarding what is going wrong?
Please let me know if you need more information...
Thank you very much in advance,
regards,
Alok jain
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--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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