<br><br>----- Original Message -----<br>From: yren@home.ipe.ac.cn<br>Date: Monday, February 11, 2008 3:18 pm<br>Subject: [gmx-users] GMX compilation with "--enable-threads"<br>To: gmx-users@gromacs.org<br><br>&gt; Hello, everyone!<br>&gt; I try to install gromacs 3.3.1 with threads enabled. But it <br>&gt; fails and<br>&gt; gives the following info:<br><br>Threads are not functional until GROMACS 4.0<br><br>&gt; export MPICC=/opt/mpich2/bin/mpicc<br>&gt; ./configure --prefix=/opt/gmx --enable-float --without-x --<br>&gt; enable-threads<br>&gt; --with-fft=fftw3 --enable-mpi CPPFLAGS=-I/opt/fftw3/include<br>&gt; LDFLAGS=-L/opt/fftw3/lib<br><br>&gt; When&nbsp; "--enable-threads"&nbsp; is omited,the compilation <br>&gt; seems to be fine but<br>&gt; "mdrun" can not run in parallel.<br><br>You'll need to supply more information here.<br><br>Mark<br>