Hello,
I have just compiled gromacs 4.0.4 using the intel compiler. While I
believe that gromacs itself doesn't get a huge benefit from icc, fftw
certainly does and it's on the order of a 10% speedup, which is
significant enough for me to dedicate some time to getting this working.
Problem is, invsqrt is defined both in gromacs and in the icc
libraries, as is already known:
http://www.gromacs.org/pipermail/gmx-users/2006-June/022009.html
../../../include/vec.h(152): warning #147: declaration is incompatible
with "double invsqrt(double)" (declared at line 635 of
"/opt/sharcnet/intel/11.0.083/icc/include/math.h")
static inline real invsqrt(real x)
I have solved this problem by the following procedure:
#########################
#!/bin/bash
for i in `find ./gromacs-4.0.4`; do
sed 's/invsqrt/invSAFEsqrt/g' "$i" > tmp;
mv tmp "$i";
done
chmod +x ./gromacs-4.0.4/configure
mv ./gromacs-4.0.4/src/gmxlib/cinvsqrtdata.c
./gromacs-4.0.4/src/gmxlib/cinvSAFEsqrtdata.c
#########################
And it now compiles without warning.
I was unable to link an icc-compiled fftw to a PGI or gcc compilation
of gromacs, due to linking problems, although I imagine that that is
possible.
First, does anybody see any immediate problems with this?
Second, is there still a motivation to get rid of this problem?
Third, does anybody know how I can link an icc-compiled fftw to a PGI
or gcc compilation of gromacs, and if there is any reason that this is
a bad idea?
Thanks,
Chris.
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
