Re: [gmx-users] Problem compiling Gromacs 4.6.3 with CUDA

2013-11-08 Thread Mark Abraham
On Fri, Nov 8, 2013 at 12:02 AM, Jones de Andrade johanne...@gmail.comwrote: Really? Of course. With openmp gets to use all your cores for PME+bondeds+stuff while the GPU does PP. Any version without openmp gets to use one core per domain, which is bad. An what about gcc+mpi? should I

Re: [gmx-users] Problem compiling Gromacs 4.6.3 with CUDA

2013-11-08 Thread Jones de Andrade
Ok, you convinced me. I'll really give it a try. I'm following this throw the suposition that openMP implementation on intel compilers is not as good as GNU compilers. I already tested intel openMP in our cluster, and it just sucked in comparison to the pure MPI compilation. Let's hope I can make

Re: [gmx-users] Problem compiling Gromacs 4.6.3 with CUDA

2013-11-07 Thread Mark Abraham
icc and CUDA is pretty painful. I'd suggest getting latest gcc. Mark On Thu, Nov 7, 2013 at 2:42 PM, ahmed.sa...@stfc.ac.uk wrote: Hi, I'm having trouble compiling v 4.6.3 with GPU support using CUDA 5.5.22. The configuration runs okay and I have made sure that I have set paths

Re: [gmx-users] Problem compiling Gromacs 4.6.3 with CUDA

2013-11-07 Thread Jones de Andrade
Did it a few days ago. Not so much of a problem here. But I compiled everything, including fftw, with it. The only error I got was that I should turn off the separable compilation, and that the user must be in the group video. My settings are (yes, I know it should go better with openmp, but

Re: [gmx-users] Problem compiling Gromacs 4.6.3 with CUDA

2013-11-07 Thread Mark Abraham
You will do much better with gcc+openmp than icc-openmp! Mark On Thu, Nov 7, 2013 at 9:17 PM, Jones de Andrade johanne...@gmail.comwrote: Did it a few days ago. Not so much of a problem here. But I compiled everything, including fftw, with it. The only error I got was that I should turn

Re: [gmx-users] Problem compiling Gromacs 4.6.3 with CUDA

2013-11-07 Thread Jones de Andrade
Really? An what about gcc+mpi? should I expect any improvement? On Thu, Nov 7, 2013 at 6:51 PM, Mark Abraham mark.j.abra...@gmail.comwrote: You will do much better with gcc+openmp than icc-openmp! Mark On Thu, Nov 7, 2013 at 9:17 PM, Jones de Andrade johanne...@gmail.com wrote: Did it