[gmx-users] pgcc problems in compile fftw
spoel at xray.bmc.uu.se
Sat Oct 29 20:28:12 CEST 2005
On Sun, 2005-10-30 at 00:20 +0800, Mu Yuguang (Dr) wrote:
> Thanks David
> Now because the mpi of the system is compiled by pgcc, so we have no
> choice .
Well you can compile LAM yourself and if the MPI that you have actually
is LAM you can set an environment variable to specify another compiler.
Other than that, most of this is covered in the installation
> The problem is my work is that
> I have succeeded in compile fftw
> When I configure gromacs 3.2
We'll have 3.3.1 real soon now...
> It cannot find fftw lib, although it can find fftw include file.
> I have set the library by
> export LDFLAGS=-L/home/user/siap/ygmu/software/fftw-2.1.5/lib
> And the error message is:
> checking for dfftw.h... yes
> checking for main in -ldfftw... no
> configure: error: Can't find a library to match the dfftw header
> -----Original Message-----
> From: gmx-users-bounces at gromacs.org
> [mailto:gmx-users-bounces at gromacs.org] On Behalf Of David
> Sent: Saturday, October 29, 2005 10:40 PM
> To: Discussion list for GROMACS users
> Subject: Re: [gmx-users] pgcc problems in compile fftw
> On Sat, 2005-10-29 at 21:56 +0800, Mu Yuguang (Dr) wrote:
> > Dear all,
> > I cannot compile fftw mpi version using pgi compiler for linux X86_64.
> > Do you have some suggestions?
> This is not what you may want to hear, but use gcc. It generates faster
> code (with flag -arch=opteron -tune=opteron) and works out of the box.
> > Yuguang
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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