[gmx-users] Re. Re: How to complie gromacs on sgi Altix450? (Martin Hoefling)

Mark Abraham Mark.Abraham at anu.edu.au
Mon Sep 14 14:37:37 CEST 2009

ʯ×Ó·ã wrote:
> Hello, Martin
>  Thanks for your help.
>  I compiled the fftw3 like this :
>  export CPPFLAGS=-I/opt/mpich2/include
>  export LDFLAGS=-L/opt/mpich2/lib
>  ./configure --prefix=/opt/fftw3 --enable-float --enable-mpi
>  make
>  make install
>  for gromacs :
>  export CPPFLAGS='-I/opt/mpich2/include -I/opt/fftw3/include'
>  export LDFLAGS='-L/opt/mpich2/lib -L/opt/fftw3/lib'
>  ./configure --prefix=/opt/gmx45 --enable-mpi --disable-float --enable-shared --program-suffix=_mpi
>  make
>  make install

So with one you enabled float and with the other you disabled it. 
There's a contradiction. Be consistent.

>  =================
>  And mpt(A version of mpich2 for SGI ) and openmp have been installed  in the system.
>  But I don't kown how to use them,because I can't find the mpicc or mpif90  in these '/bin' directory.

Ask whoever installed them :-)


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