Re: [gmx-users] Gromacs-4.6 on two Titans GPUs

2013-11-05 Thread James Starlight
My suggestions: 1) During compilstion using -march=corei7-avx-i I have obtained error that somethng now found ( sorry I didnt save log) so I compile gromacs without this flag 2) I have twice as better performance using just 1 gpu by means of mdrun -ntmpi 1 -ntomp 12 -gpu_id 0 -v -deffnm

Re: [gmx-users] Gromacs-4.6 on two Titans GPUs

2013-11-05 Thread Richard Broadbent
Dear James, On 05/11/13 11:16, James Starlight wrote: My suggestions: 1) During compilstion using -march=corei7-avx-i I have obtained error that somethng now found ( sorry I didnt save log) so I compile gromacs without this flag 2) I have twice as better performance using just 1 gpu by means

Re: [gmx-users] Gromacs-4.6 on two Titans GPUs

2013-11-05 Thread James Starlight
Dear Richard, 1) mdrun -ntmpi 1 -ntomp 12 -gpu_id 0 -v -deffnm md_CaM_test gave me performance about 25ns/day for the explicit solved system consisted of 68k atoms (charmm ff. 1.0 cutoofs) gaves slightly worse performation in comparison to the 1) finally 3) mdrun -deffnm md_CaM_test running

Re: [gmx-users] Gromacs-4.6 on two Titans GPUs

2013-11-05 Thread Mark Abraham
On Tue, Nov 5, 2013 at 12:55 PM, James Starlight jmsstarli...@gmail.comwrote: Dear Richard, 1) mdrun -ntmpi 1 -ntomp 12 -gpu_id 0 -v -deffnm md_CaM_test gave me performance about 25ns/day for the explicit solved system consisted of 68k atoms (charmm ff. 1.0 cutoofs) gaves slightly worse

Re: [gmx-users] Gromacs-4.6 on two Titans GPUs

2013-11-04 Thread Szilárd Páll
That should be enough. You may want to use the -march (or equivalent) compiler flag for CPU optimization. Cheers, -- Szilárd Páll On Sun, Nov 3, 2013 at 10:01 AM, James Starlight jmsstarli...@gmail.com wrote: Dear Gromacs Users! I'd like to compile lattest 4.6 Gromacs with native GPU

Re: [gmx-users] Gromacs-4.6 on two Titans GPUs

2013-11-04 Thread James Starlight
Szilárd, thanks for suggestion! What kind of CPU optimisation should I take into account assumint that I'm using dual-GPU Nvidia TITAN workstation with 6 cores i7 (recognized as 12 nodes in Debian). James 2013/11/4 Szilárd Páll pall.szil...@gmail.com That should be enough. You may want to

Re: [gmx-users] Gromacs-4.6 on two Titans GPUs

2013-11-04 Thread Szilárd Páll
You can use the -march=native flag with gcc to optimize for the CPU your are building on or e.g. -march=corei7-avx-i for Intel Ivy Bridge CPUs. -- Szilárd Páll On Mon, Nov 4, 2013 at 12:37 PM, James Starlight jmsstarli...@gmail.com wrote: Szilárd, thanks for suggestion! What kind of CPU