[gmx-users] how can i install sse4.1 and avx_256

[Justin Lemkul]

On 10/23/14 6:02 AM, Yaser Hosseini wrote:
> hi
>
> Reading file md.tpr, VERSION 4.6.5 (single precision)
> Using 4 MPI threads
> Compiled acceleration: SSE4.1 (Gromacs could use AVX_256 on this machine,
> which is better)
>
> how can i use this features for better mdrun speed.
>

The level of optimization is automatically detected by cmake, but if you're 
compiling for a cluster that may have compute nodes with different 
configurations from the head node, you need to explicitly set 
-DGMX_CPU_ACCELERATION (note this has been changed to -DGMX_SIMD in 5.0) to the 
desired level of optimization.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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