I compiled both gromacs 4.5.1 and fftw 3.2.2 using icc.
I used the following command line for configure
fftw:
./configure --prefix=/apps/fftw/3.2.2/intel/ --enable-single CC=icc
F77=ifort
gromacs-4.5.1
./configure --prefix=/apps/gromacs/4.5.1/icc --with-gsl CC=icc F77=ifort
CPPFLAGS=-I/apps/fftw/3.2.2/intel/include -I/apps/gsl/1.9/icc/include
LDFLAGS=-L/apps/fftw/3.2.2/intel/lib -L/apps/gsl/1.9/icc/lib -L/usr/lib -ldl
PS. The flags -L/usr/lib and -ldl are required to enable VMD support
since the installer is unable to link dl library. Obviously paths are
relative to my system
On 13/10/2010 10:20, fancy2012 wrote:
Dear GMX users,
Yesterday I sent the following two mails to this archive, and now my
problems have been solved.
Dear GMX users,
I did some MD in parallel using gromacs-4.5.1, but it failed to work!
But it worked successfully when didn't use parallel version! It showed
like this: Will use 12 particle-particle and 4 PME only nodes
I searched the archive, and I found that someone also have this
problem using gromacs-4.0.7. But I still don't find a effective way to
solve it. Could someone give me some suggestion? Thanks very much in
advance!
All the best,
fancy
Dear GMX users,
There is another question. Is there some problems of gromacs-4.5.1
when compiling it using icc, while compiling fftw-3.2.2 using gcc? Or
it is just OK?
Thanks very much!
All the best,
fancy
After I compiled gromacs-4.5.1 using icc, while compiling fftw-3.1.3
using icc, the parallel version of gromacs could run successfully. But
I am strange that I can't compile fftw-3.2.2 using icc, that's why I
chose gcc yesterday! Maybe there is a bug, or whatever!
Thanks very much!
All the best,
fancy
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