[gmx-users] MPI problem——Cannot compile and link MPI code with cc

DreamCatcher huangshuping1987 at gmail.com
Mon Mar 29 13:24:20 CEST 2010

Hello gmx-users,
       I am trying to install a MPI version of Gromacs that I come across
some problems as follows:
[celeste at celeste gromacs-4.0.7]$ sudo ./configure
--prefix=/home/programmes/gromacs --disable-float --enable-mpi
checking build system type... i686-pc-linux-gnu
checking host system type... i686-pc-linux-gnu
checking for a BSD-compatible install... /usr/bin/install -c
checking whether build environment is sane... yes
checking for a thread-safe mkdir -p... /bin/mkdir -p
checking for gawk... gawk
checking whether make sets $(MAKE)... yes
checking how to create a ustar tar archive... gnutar
checking for cc... cc
checking for C compiler default output file name... a.out
checking whether the C compiler works... yes
checking whether we are cross compiling... no
checking for suffix of executables...
checking for suffix of object files... o
checking whether we are using the GNU C compiler... yes
checking whether cc accepts -g... yes
checking for cc option to accept ISO C89... none needed
checking for style of include used by make... GNU
checking dependency style of cc... gcc3
checking dependency style of cc... gcc3
checking for mpxlc... no
checking for mpicc... no
checking for mpcc... no
checking for hcc... no
checking whether the MPI cc command works... configure: error: Cannot
compile and link MPI code with cc

       I have installed MPICH2 in my PC and export the PATH where the mpicc
is.Yet,as a matter of fact,the prompts above indicates that there isn't an
mpicc in my PC.Could anybody tell me what the hell the problem is. How can I
fix it?

     Another question, I am use a PC with dual-CPU, is it neccissary to
install an MPI version? Will the difference between a gmx with or without a
MPI in such a system be big enough to save our CPU time when implement a
molecular dynamics? My system may contains about 10000 or more atoms.
     Thanks in advance.


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