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INFO
Name: dl_poly
Version: 1.10-12.el8
Arch: aarch64
Summary: General purpose classical molecular dynamics (MD) simulation
License: BSD
Vendor: Fedora Project
Build Host: buildhw-a64-21.iad2.fedoraproject.org
Build Date: Tue Jan 25 16:50:46 2022
Size: 9177107
URL: https://gitlab.com/DL_POLY_Classic
Description:
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
Condensed Phases.
DL_POLY Classic 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
FILES
dl_poly-1.10.tar.gz
dl_poly-javaexec.patch
dl_poly-makefile
dl_poly.desktop
dl_poly.spec
REQUIRES
desktop-file-utils
gcc-gfortran
java-devel
make
mpich-devel
openmpi-devel
rpmlib(CompressedFileNames) 3.0.4-1
rpmlib(FileDigests) 4.6.0-1
PROVIDES
CONFIG FILES
dl_poly-1.10.tar.gz
dl_poly-javaexec.patch
dl_poly-makefile
dl_poly.desktop
dl_poly.spec s
LICENSE FILES
BSD
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