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

2013-11-08 Thread Mark Abraham
On Fri, Nov 8, 2013 at 12:02 AM, Jones de Andrade wrote: > 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 expect any improvement?

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 wrote: > You will do much better with gcc+openmp than icc-openmp! > > Mark > > > On Thu, Nov 7, 2013 at 9:17 PM, Jones de Andrade >wrote: > > > Did it a few days ago. Not so much of a pr

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 wrote: > 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 c

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 open

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, 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 > correctly. > > I'm getting

[gmx-users] Problem compiling Gromacs 4.6.3 with CUDA

2013-11-07 Thread ahmed.sajid
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 correctly. I'm getting errors: $ make [ 0%] Building NVCC (Device) object src/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir//./cuda_tools_generate