Gromacs

Gromacs is a molecular dynamics package primarily designed for biomolecular systems such as proteins and lipids. originally developed in the University of Groningen, now maintained and extended at different places, including the University of Uppsala, University of Stockholm and the Max Planck Institute for Polymer Research. GROMACS is open source software released under the GPL.

The program is written for Unix-like operating systems; it can run on Windows machines if the Cygwin Unix layer is used. The program can be run in parallel on multiple CPU cores or a network of machines using the MPI library. The latest stable release on Cheaha is 4.0.7.

Benchmarking

2011 Hardware

Benchmark data for running Gromacs on Cheaha will be developed leveraging the benchmark foundation of the NIH's Biowulf cluster Gromacs testing suite combined with local work flow characteristics.

2007 Hardware and Gromacs 3.x

Note: The Gromacs 3.x code base was severely limited in spanning multiple compute nodes. The limit for 1GigE network fabrics was 4 nodes. The following performance data is provided for historical reference only and does not reflect performance of the Gromacs 4.x code base currently install on Cheaha.

Two identical 4 CPU Gromacs runs and the jobs spread out as follows based on current queue load (the new nodes are using Infiniband, the old TCP for message passing):

Dell Blades: 4 cpu job running on 4 compute nodes

Job ID:    71566
Submitted: 14:11:40
Completed: 17:06:03
Wall Clock: 02:54:23

              NODE (s)   Real (s)      (%)
      Time:  10462.000  10462.000    100.0
                      2h54:22
              (Mnbf/s)   (GFlops)   (ns/day)  (hour/ns)
Performance:    238.044     16.164      4.129      5.812

Verari: 4 cpu job running on 2 compute nodes

Job ID:    71567
Submitted: 14:11:44
Completed: 23:13:01
Wall Clock: 09:01:17

              NODE (s)   Real (s)      (%)
      Time:  32473.000  32473.000    100.0
                      9h01:13
              (Mnbf/s)   (GFlops)   (ns/day)  (hour/ns)
Performance:     76.705      5.208      1.330     18.040