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

DreamCatcher huangshuping1987 at gmail.com
Mon Mar 29 14:39:07 CEST 2010

Hello guys,
        Me again.After a reinstallation with a root previlege the compile
problem with MPI is solved now. But I am still confused about the difference
with or without MPI in a dual-core system.Can anybody spark me?



On Mon, Mar 29, 2010 at 7:24 AM, DreamCatcher <huangshuping1987 at gmail.com>wrote:

> 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.
> celeste
> 2010-03-29
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