[gmx-users] GMX compilation with "--enable-threads"

mark.abraham at anu.edu.au mark.abraham at anu.edu.au
Mon Feb 11 05:39:23 CET 2008

----- Original Message -----
From: yren at home.ipe.ac.cn
Date: Monday, February 11, 2008 3:18 pm
Subject: [gmx-users] GMX compilation with "--enable-threads"
To: gmx-users at gromacs.org

> Hello, everyone!
> I try to install gromacs 3.3.1 with threads enabled. But it 
> fails and
> gives the following info:

Threads are not functional until GROMACS 4.0

> export MPICC=/opt/mpich2/bin/mpicc
> ./configure --prefix=/opt/gmx --enable-float --without-x --
> enable-threads
> --with-fft=fftw3 --enable-mpi CPPFLAGS=-I/opt/fftw3/include
> LDFLAGS=-L/opt/fftw3/lib

> When  "--enable-threads"  is omited,the compilation 
> seems to be fine but
> "mdrun" can not run in parallel.

You'll need to supply more information here.


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