Re: [gmx-users] Gromacs using MKL with Intel 11.1 compilers

2009-09-18 Thread Steve Cousins
On Fri, 18 Sep 2009, Vasilii Artyukhov wrote: Hi, Anybody have any real-world comparisons of using MKL vs. FFTW3? [ http://www.quantumespresso.org/user_guide/node16.html ]http://www.quantumespresso.org/user_guide/node16.html says: Axel Kohlmeyer suggests the following (April 2008): "(I've) f

RE: [gmx-users] Gromacs using MKL with Intel 11.1 compilers

2009-09-18 Thread Berk Hess
ver result in a significant performance loss. Berk From: darth.va...@gmail.com Date: Fri, 18 Sep 2009 09:08:48 +0400 Subject: Re: [gmx-users] Gromacs using MKL with Intel 11.1 compilers To: cous...@umit.maine.edu; gmx-users@gromacs.org CC: Hi, Anybody have any real-world comparisons of us

Re: [gmx-users] Gromacs using MKL with Intel 11.1 compilers

2009-09-17 Thread Vasilii Artyukhov
Hi, > Anybody have any real-world comparisons of using MKL vs. FFTW3? > http://www.quantumespresso.org/user_guide/node16.html says: Axel Kohlmeyer suggests the following (April 2008): "(I've) found that Intel is now turning on multithreading without any warning and that is for example why their

Re: [gmx-users] Gromacs using MKL with Intel 11.1 compilers

2009-09-17 Thread Mark Abraham
Steve Cousins wrote: I just thought I'd mention some troubles and fixes I had with trying to get Gromacs 4.0.5 to configure with --with-fft=mkl on a SGI Altix 3700 BX2 system. I did: export CC=icc export F77=ifort export CFLAGS="-O3 -ip -ftz" export FFLAGS="-O3 -ip -ftz" export LDFLAGS="-O3

[gmx-users] Gromacs using MKL with Intel 11.1 compilers

2009-09-17 Thread Steve Cousins
I just thought I'd mention some troubles and fixes I had with trying to get Gromacs 4.0.5 to configure with --with-fft=mkl on a SGI Altix 3700 BX2 system. I did: export CC=icc export F77=ifort export CFLAGS="-O3 -ip -ftz" export FFLAGS="-O3 -ip -ftz" export LDFLAGS="-O3 -ip -ftz -L/opt/intel