HPC/Applications/namd
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Introduction
NAMD is a parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD is distributed free of charge and includes source code.
Subject to Univ. of Illinois Non-Exclusive, Non-Commercial Use License.
The NAMD project is funded by the National Institutes of Health (grant number PHS 5 P41 RR05969).
NAMD on Carbon
Required reading
Modules
- As of NAMD-2.9, the named module requires FFTW-3. You can load both modules together:
module load fftw3 namd
Special instructions
- NAMD uses its own MPI wrapper, called Charm++, but the default
mpirunfrom OpenMPI works just fine. - Use the Generic job template
#!/bin/bash
…
cd $PBS_O_WORKDIR
mpirun -machinefile $PBS_NODEFILE -np $PBS_NP \
namd2 inputfile.namd
CUDA
- Update 2012-11-02
- This section is in development. --stern.
- http://www.ks.uiuc.edu/Research/namd/development.html – build instructions.
- http://www.ks.uiuc.edu/Research/namd/2.7/ug/node72.html – running with CUDA.
Documentation
- See Documentation on the NAMD home page – contains official User guide
- Local documentation:
$ ls $NAMD_HOME/share/doc README.txt announce.txt license.txt notes.txt ug.pdf
Benchmarks
- Using ApoA1 example from http://www.ks.uiuc.edu/Research/namd/performance.html
grep Benchm *2.7*/*.o* | sort -k4,4n | _ -w namd-2.7b1-gen2-1/namd-gen2-1.o248034:Info: Benchmark time: 1 CPUs 1.81607 s/step 21.0193 days/ns 241.219 MB memory namd-2.7b1-gen2-1/namd-gen2-1.o248034:Info: Benchmark time: 1 CPUs 1.8238 s/step 21.1088 days/ns 240.773 MB memory namd-2.7b1-gen2-4/namd-gen2-4.o248032:Info: Benchmark time: 4 CPUs 0.428028 s/step 4.95403 days/ns 90.7305 MB memory namd-2.7b1-gen2-4/namd-gen2-4.o248032:Info: Benchmark time: 4 CPUs 0.430383 s/step 4.98129 days/ns 90.25 MB memory namd-2.7b1-gen2-8/namd-gen2-8.o248035:Info: Benchmark time: 8 CPUs 0.568039 s/step 6.57453 days/ns 65.707 MB memory namd-2.7b1-gen2-8/namd-gen2-8.o248035:Info: Benchmark time: 8 CPUs 0.887236 s/step 10.2689 days/ns 65.3945 MB memory namd-2.7b1-gen2-8/namd-gen2-8.o248036:Info: Benchmark time: 8 CPUs 0.227086 s/step 2.62831 days/ns 64.2656 MB memory namd-2.7b1-gen2-8/namd-gen2-8.o248036:Info: Benchmark time: 8 CPUs 0.229058 s/step 2.65113 days/ns 64.5469 MB memory namd-2.7b1-gen2-16/namd-gen2-16.o248033:Info: Benchmark time: 16 CPUs 0.105355 s/step 1.21938 days/ns 50.6367 MB memory namd-2.7b1-gen2-16/namd-gen2-16.o248033:Info: Benchmark time: 16 CPUs 0.105658 s/step 1.2229 days/ns 50.3477 MB memory grep Benchm *2.9*/*.o* | sort -k4,4n | _ -w namd-2.9-gen2-1/namd-gen2-1.o248004:Info: Benchmark time: 1 CPUs 1.58065 s/step 18.2946 days/ns 398.93 MB memory namd-2.9-gen2-1/namd-gen2-1.o248004:Info: Benchmark time: 1 CPUs 1.58666 s/step 18.3641 days/ns 398.695 MB memory namd-2.9-gen2-1/namd-gen2-1.o248011:Info: Benchmark time: 1 CPUs 1.79167 s/step 20.737 days/ns 398.926 MB memory namd-2.9-gen2-1/namd-gen2-1.o248011:Info: Benchmark time: 1 CPUs 1.79819 s/step 20.8124 days/ns 398.695 MB memory namd-2.9-gen2-4/namd-gen2-4.o248003:Info: Benchmark time: 4 CPUs 1.05068 s/step 12.1606 days/ns 254.582 MB memory namd-2.9-gen2-4/namd-gen2-4.o248003:Info: Benchmark time: 4 CPUs 1.17972 s/step 13.6542 days/ns 254.582 MB memory namd-2.9-gen2-4/namd-gen2-4.o248006:Info: Benchmark time: 4 CPUs 0.424272 s/step 4.91055 days/ns 269.023 MB memory namd-2.9-gen2-4/namd-gen2-4.o248006:Info: Benchmark time: 4 CPUs 0.42632 s/step 4.93426 days/ns 269.023 MB memory namd-2.9-gen2-8/namd-gen2-8.o247983:Info: Benchmark time: 8 CPUs 0.211136 s/step 2.4437 days/ns 242.109 MB memory namd-2.9-gen2-8/namd-gen2-8.o247983:Info: Benchmark time: 8 CPUs 0.219128 s/step 2.53621 days/ns 242.109 MB memory namd-2.9-gen2-16/namd-gen2-1.o248005:Info: Benchmark time: 16 CPUs 0.103843 s/step 1.20188 days/ns 226.25 MB memory namd-2.9-gen2-16/namd-gen2-1.o248005:Info: Benchmark time: 16 CPUs 0.103924 s/step 1.20282 days/ns 225.961 MB memory