<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 12.5px; border-collapse: collapse; ">Hi,<div><br></div><div>this question should have been asked on gmx-users and you should have said what architecture the machine is.</div>
<div><br></div><div>Short answer: Make sure that CC and MPICC both use the same compiler. Don't use PGI.</div><div><br></div><div>Roland</div></span><br><div class="gmail_quote">On Tue, Jun 29, 2010 at 7:49 AM, Gaurav Goel <span dir="ltr"><<a href="mailto:gauravgoeluta@gmail.com">gauravgoeluta@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">I'm trying to install a local copy of GROMACS on Ohio Super Computer.<br>I was able to build single and double precision versions (did 'make<br>
distclean' after each), however, got errors while installing parallel<br>
version.<br>
<br>I will appreciate you taking time to help with this installation. Thanks.<br><br>This is what I did:<br><br>export CPPFLAGS=$FFTW_CFLAGS<br>export LDFLAGS=$FFTW_LIBS<br><br>****contents of FFTW_CFLAGS=-I/usr/local/<div>
fftw3-3.1.2/include<br>
fftw3.f fftw3.h<br><br>***contents of FFTW_LIBS=-L/usr/local/fftw3-3.1.2/lib -lfftw3 -lfftw3f -lm<br>libfftw3.a libfftw3f.so <a href="http://libfftw3.la/" target="_blank">libfftw3.la</a> libfftw3.so.3.1.2<br>
libfftw3f.a libfftw3f.so.3 libfftw3.so pkgconfig<br>
<a href="http://libfftw3f.la/" target="_blank">libfftw3f.la</a> libfftw3f.so.3.1.2 libfftw3.so.3<br><br>Below I've highlighted the possible error statements I could find in output from 'configure' and 'make mdrun'<br>
<br></div></blockquote></div>-- <br>ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov">cmb.ornl.gov</a><br>865-241-1537, ORNL PO BOX 2008 MS6309<br>