[gmx-users] Option to run mdrun without GPUs
pall.szilard at gmail.com
Wed Nov 26 15:45:24 CET 2014
FYI: If no GPUs are detected, mdrun will default to using CPUs only,
so in practice you only need the "-nb" if you want to run on CPUs only
when compatible GPUs are available.
On Wed, Nov 26, 2014 at 3:40 PM, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> Using mdrun -nb cpu is *technically* documented in mdrun -h, but finding
> that is not so easy. Of course, it does what you want.
> On Wed, Nov 26, 2014 at 3:18 PM, Hardy, Adam <ah259 at hw.ac.uk> wrote:
>> Dear Gromacs Users,
>> I have a version of Gromacs 5 installed with GPU support. With the setup
>> of my system I would find it useful to occasaionaly run simulations without
>> either of the GPUs, is there an easy way to do this (such as a flag to pass
>> to mdrun) as I can't find one? Otherwise do I just need to compile a
>> seperate executable without GPU support?
>> Adam Hardy
>> PhD Student
>> School of Engineering and Physical Sciences
>> Heriot-Watt University
>> Edinburgh EH14 4AS, UK
>> We invite research leaders and ambitious early career researchers to
>> join us in leading and driving research in key inter-disciplinary themes.
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>> registered under charity number SC000278.
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