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

[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 <jmsstarlight at gmail.com> wrote:
> 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.szilard at gmail.com>
>
>> 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 <jmsstarlight at gmail.com>
>> wrote:
>> > Dear Gromacs Users!
>> >
>> > I'd like to compile lattest 4.6 Gromacs with native GPU supporting on my
>> i7
>> > cpu with dual GeForces Titans gpu mounted. With this config I'd like to
>> > perform simulations using cpu as well as both gpus simultaneously.
>> >
>> > What flags besides
>> >
>> > cmake .. -DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-5.5
>> >
>> >
>> > should I define to CMAKE for compiling optimized gromacs on such
>> workstation?
>> >
>> >
>> > Thanks for help
>> >
>> > James
>> > --
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