dl_poly-openmpi - General purpose classical molecular dynamics (MD) simulation - openmpi version
DL_POLY Classic is a general purpose molecular dynamics simulation
package developed at Daresbury Laboratory by W. Smith, T.R. Forester
and I.T. Todorov. It is based on the package DL_POLY_2, which was
originally developed by the Computational Chemistry Group, (CCG) at
Daresbury Laboratory under the auspices of the Engineering and
Physical Sciences Research Council (EPSRC) for (CCP5), the EPSRC's
Collaborative Computational Project for the Computer Simulation of
DL_POLY Classic can be executed as a serial or a parallel application.
The code achieves parallelisation using the Replicated Data strategy
which is suitable for homogeneous, distributed-memory, parallel
computers. The code is useful for simulations of up to 30,000 atoms
with good parallel performance on up to 100 processors, though in some
circumstances it can exceed or fail to reach these limits.
Reference: I.T. Todorov, W. Smith, K. Trachenko & M.T. Dove,
Journal of Materials Chemistry, (2006) 16, 1911-1918
This is a parallel version using openmpi.
Install the dl_poly-openmpi rpm package:
# dnf install dl_poly-openmpi
See dl_poly-1.9.20140324-16.fc24.x86_64.rpm changelog.