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
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
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
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
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
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
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
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