[gmx-users] Scaling GROMACS

[Sergio Manzetti]

Hi, I have the following system: 

Running on 1 node with total 24 cores, 24 logical cores 
Hardware detected: 
CPU info: 
Vendor: AuthenticAMD 
Brand: AMD Opteron(tm) Processor 6344 
SIMD instructions most likely to fit this hardware: AVX_128_FMA 
SIMD instructions selected at GROMACS compile time: SSE2 

Compiled SIMD instructions: SSE2, GROMACS could use AVX_128_FMA on this machine, which is better 

Reading file topol.tpr, VERSION 5.1.2 (single precision) 
Using 12 MPI threads 
Using 1 OpenMP thread per tMPI thread 


When running 4 separate jobs, does gcom -1 or other options in mdrun help in subdividing the tasks? 


Sergio 

Sergio Manzetti 

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