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GPU-ACCELERATED GROMACS
The fastest, easiest way to improve simulation performance by up to 3X.
GPU- ACCELERATED GROMACS

GROMACS Recommended System Configurations

PC
Parameter
Specs
CPU Architecture
x86
System Memory  
16-32GB
CPUs
 
 
8 Cores, 3 GHz
10 cores, 2.2 GHz
16 Cores, 2 GHz
GPU Model
NVIDIA TITAN X
GPUs
1-2 TITAN X
SERVERS
Parameter
Specs
CPU Architecture
x86
System Memory
32 GB
CPUs/Nodes
 
2 (16+ cores, 2+ GHz)
GPU Model
 
NVIDIA® Tesla® P100
GPUs per Node
 
1-2 Tesla GPU cards
Interconnect
InfiniBand
SOFTWARE STACK
Software
Version
OS
Linux
GPU Driver
352.79 or newer
CUDA Toolkit
7.5 or newer
Compiler
GCC 5.0
 

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