Desmond is a software package that perform high-speed molecular dynamics simulations of biological systems on conventional commodity clusters, general-purpose supercomputers, and GPUs. The code uses novel parallel algorithms and numerical techniques to achieve high performance and accuracy on platforms containing a large number of processors, but may also be executed on a single computer. Desmond includes code optimized for machines with an NVIDIA GPU.
Availability and Restrictions
The Desmond package is available on Owens. The versions currently available at OSC are:
You can use
module spider desmond to view available modules for a given machine. Feel free to contact OSC Help if you need other versions for your work.
Access for Academic Users
Publisher/Vendor/Repository and License Type
D E Shaw Research, Non-Commercial
Usage on Owens
module load desmond/2018.2
Desmond comes with Schrodinger interactive builder, Maestro. To run maestro, connect to OSC OnDemand and luanch a virtual desktop, either a Virtual Desktop Interface (VDI) or an Interactive HPC Desktop, and in desktop open a terminal and run:
Here is an example batch script that uses Desmond non-interactively via the batch system:
#!/bin/bash #SBATCH --job-name multisim-batch #SBATCH --time=0:20:00 #SBATCH --nodes=1 --ntasks-per-node #SBATCH --acount=<project-account> # Example Desmond single-node batch script. sstat -j $SLURM_JOB_ID export module load desmond module list cp --preserve desmond_md_job_butane.* $TMPDIR cd $TMPDIR $SCHRODINGER/utilities/multisim -HOST localhost -maxjob 1 -cpu 24 -m desmond_md_job_butane.msj -c desmond_md_job_butane.cfg desmond_md_job_butane.cms -mode umbrella -ATTACHED -WAIT ls -l pbsdcp --preserve --recursive --gather '*' $SLURM_SUBMIT_DIR
The WAIT option forces the multisim command to wait until all tasks of the command are completed. This is necessary for PBS batch jobs to run effectively. The HOST option specifies how tasks are distributed over processors.