Computational Chemistry Benchmarks - Nvidia
Computational Chemistry Benchmarks - Nvidia
Computational Chemistry Benchmarks - Nvidia
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Built from Ground Up for GPUs<br />
<strong>Computational</strong> <strong>Chemistry</strong><br />
What<br />
Why<br />
How<br />
Study disease & discover drugs<br />
Predict drug and protein interactions<br />
Speed of simulations is critical<br />
Enables study of:<br />
Longer timeframes<br />
Larger systems<br />
More simulations<br />
GPUs increase throughput & accelerate simulations<br />
AMBER 11 Application<br />
4.6x performance increase with 2 GPUs with<br />
only a 54% added cost*<br />
• AMBER 11 Cellulose NPT on 2x E5670 CPUS + 2x Tesla C2090s (per node) vs. 2xcE5670 CPUs (per node)<br />
• Cost of CPU node assumed to be $9333. Cost of adding two (2) 2090s to single node is assumed to be $5333<br />
GPU READY<br />
APPLICATIONS<br />
Abalone<br />
ACEMD<br />
AMBER<br />
DL_PLOY<br />
GAMESS<br />
GROMACS<br />
LAMMPS<br />
NAMD<br />
NWChem<br />
Q-CHEM<br />
Quantum Espresso<br />
TeraChem
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