Re: [gmx-users] GROMACS 4.6 with GPU acceleration (double

2013-04-22 Thread Szilárd Páll
On Mon, Apr 22, 2013 at 8:49 AM, Albert wrote: > On 04/22/2013 08:40 AM, Mikhail Stukan wrote: >> >> Could you explain which hardware do you mean? As far as I know, K20X >> supports double precision, so I would assume that double precision GROMACS >> should be realizable on it. > > > Really? But m

Re: [gmx-users] GROMACS 4.6 with GPU acceleration (double presion)

2013-04-22 Thread Szilárd Páll
On Tue, Apr 9, 2013 at 6:52 PM, David van der Spoel wrote: > On 2013-04-09 18:06, Mikhail Stukan wrote: > >> Dear experts, >> >> I have the following question. I am trying to compile GROMACS 4.6.1 with >> GPU acceleration and have the following diagnostics: >> >> # cmake .. -DGMX_DOUBLE=ON -DGMX_B

Re: [gmx-users] GROMACS 4.6 with GPU acceleration (double

2013-04-21 Thread Albert
On 04/22/2013 08:40 AM, Mikhail Stukan wrote: Could you explain which hardware do you mean? As far as I know, K20X supports double precision, so I would assume that double precision GROMACS should be realizable on it. Really? But many people have discussed that the GPU version ONLY support s

Re: [gmx-users] GROMACS 4.6 with GPU acceleration (double

2013-04-21 Thread Mikhail Stukan
David, Thank you very much for the reply. >The hardware does not support it yet AFAIK. Could you explain which hardware do you mean? As far as I know, K20X supports double precision, so I would assume that double precision GROMACS should be realizable on it. Thanks and regards, Mikhail >O

Re: [gmx-users] GROMACS 4.6 with GPU acceleration (double presion)

2013-04-09 Thread David van der Spoel
On 2013-04-09 18:06, Mikhail Stukan wrote: Dear experts, I have the following question. I am trying to compile GROMACS 4.6.1 with GPU acceleration and have the following diagnostics: # cmake .. -DGMX_DOUBLE=ON -DGMX_BUILD_OWN_FFTW=ON -DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda -DCUDA

[gmx-users] GROMACS 4.6 with GPU acceleration (double presion)

2013-04-09 Thread Mikhail Stukan
Dear experts, I have the following question. I am trying to compile GROMACS 4.6.1 with GPU acceleration and have the following diagnostics: # cmake .. -DGMX_DOUBLE=ON -DGMX_BUILD_OWN_FFTW=ON -DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda -DCUDA_HOST_COMPILER=/usr/bin/gcc -DCUDA_PROPAGATE