Re: [gmx-users] compiling with the PGI compiler

2011-12-02 Thread Szilárd Páll
Hi, Pathscale seems to be as fast as gcc 4.5 on AMD Barcelona and the -march=barcelona option unfortunately doesn't seem to help much. However, I didn't try any other compiler optimization options. We do have several Magny-Cours machines around we can benchmark on, but thanks for the offer! Chee

[gmx-users] compiling with the PGI compiler

2011-12-01 Thread chris . neale
Dear Szilárd: Thank you for the advice. I made a mistake when I said that I was using new Xeons. The new cluster is actually composed of AMD Opteron Magny-cours 6172 (12-cores at 2.1 or 2.2 GHz grouped as 24-cores per node). It was because of the AMD architecture that I was trying with th

Re: [gmx-users] compiling with the PGI compiler

2011-12-01 Thread Szilárd Páll
On Thu, Dec 1, 2011 at 4:49 PM, Teemu Murtola wrote: > On Thu, Dec 1, 2011 at 16:46, Szilárd Páll wrote: >>> With the pgi compiler, I am most concerned about this floating point >>> overflow warning: >>> >>> ... >>> [ 19%] Building C object src/gmxlib/CMakeFiles/gmx.dir/trajana/trajana.c.o >>> [

Re: [gmx-users] compiling with the PGI compiler

2011-12-01 Thread Teemu Murtola
On Thu, Dec 1, 2011 at 16:46, Szilárd Páll wrote: >> With the pgi compiler, I am most concerned about this floating point >> overflow warning: >> >> ... >> [ 19%] Building C object src/gmxlib/CMakeFiles/gmx.dir/trajana/trajana.c.o >> [ 19%] Building C object >> src/gmxlib/CMakeFiles/gmx.dir/trajan

Re: [gmx-users] compiling with the PGI compiler

2011-12-01 Thread Szilárd Páll
Hi, I've personally never heard of anybody using gromacs compiled with PGI. > I am using a new cluster of Xeons and, to get the most efficient > compilation, I have compiled gromacs-4.5.4 separately with the intel, > pathscale, and pgi compilers. I did try Pathscale a few months ago and AFAIR it

[gmx-users] compiling with the PGI compiler

2011-11-30 Thread Chris Neale
I am using a new cluster of Xeons and, to get the most efficient compilation, I have compiled gromacs-4.5.4 separately with the intel, pathscale, and pgi compilers. With the pgi compiler, I am most concerned about this floating point overflow warning: ... [ 19%] Building C object src/gmxlib/