DL POLY: Difference between revisions

DL POLY (view source)

Revision as of 14:41, 7 May 2019

830 bytes removed , 5 years ago

pre-translation edits

Rdickson

Bureaucrats, cc_docs_admin, cc_staff

2,879

edits

@@ Line 1: / Line 1: @@
+<languages />
+<translate>
 = General =
 * Project web site: [https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx DL_POLY4]
-* Documentation: [http://lammps.sandia.gov/doc/Manual.html Online Manual].
+* Documentation: [ftp://ftp.dl.ac.uk/ccp5/DL_POLY/DL_POLY_4.0/DOCUMENTS/USRMAN4.pdf PDF manual].
 * [https://www.jiscmail.ac.uk/cgi-bin/webadmin?A0=DLPOLY Mailing list.]
-DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory by I.T. Todorov and W. Smith.
+DL_POLY is a general purpose classical molecular dynamics (MD) simulation software.  It provides scalable performance from a single processor workstation to a high performance parallel computer.  DL_POLY_4 offers fully parallel I/O as well as a netCDF alternative to the default ASCII trajectory file.
-Currently, only one version of the DL_POLY software is available under an STFC licence, DL_POLY_4, and with support provisioned to the UK's academia only. The former DL_POLY_2 version (authored by W. Smith, T.R. Forester and I.T. Todorov) is now transformed into [http://www.ccp5.ac.uk/DL_POLY_C/ DL_POLY_Classic] and available as open source under the [https://opensource.org/licenses/bsd-license.php BSD] at [http://ccpforge.cse.rl.ac.uk/gf/project/dl_poly_classic/ CCPForge].
+For more on the capabilities, design, and history of DL_POLY, please see the [https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx project's web site].
-DL_POLY_4 general design provides scalable performance from a single processor workstation to a high performance parallel computer. It is supplied in source form under license and can be compiled as a serial application code, using only a Fortran90 compiler, or as a parallel application code, provided an MPI2 instrumentation is available on the parallel machine. DL_POLY_4 offers fully parallel I/O as well as a netCDF alternative (HDF5 library dependence) to the default ASCII trajectory file.
 = License limitations =
-To get access to DL_POLY on Compute Canada clusters, users need first to register at http://www.scd.stfc.ac.uk/SCD/40526.aspx and send proof of registration by forwarding the confirmation email to [[Technical_support | support]].
+To get access to DL_POLY on Compute Canada clusters, register at http://www.scd.stfc.ac.uk/SCD/40526.aspx.  Forward the confirmation email to [[Technical_support | support]] as proof of your registration.  The confirmation email typically begins:
-The confirmation email should include:<br />
 ::Dear xxxx,<br />
 ::You have registered for a free copy of the DL_POLY_4 program and thus<br />
-::accepted the terms and conditions of the DL_POLY_4 ACADEMIC LICENCE!<br />
+::accepted the terms and conditions of the DL_POLY_4 ACADEMIC LICENCE! <br />
-::You have provided the following details at registration:<br />
+::...<br />
-::Department: xxx<br />
-::Institution: xxx<br />
-::Address: xxx<br />
-::Town/City: xxx<br />
-::Post Code: xxx<br />
-::Country: xxx<br />
-::Science Domain: xxx<br />
 = Modules =
-To see which versions of DL_POLY are installed on Compute Canada systems, run <code>module spider dl_poly4</code>. See [[Using modules]] for more about <code>module</code> subcommands.
+To see which versions of DL_POLY are installed on Compute Canada systems, run <code>module spider dl_poly</code>. See [[Using modules]] for more about <code>module</code> subcommands.
-On of the options to load the module is:
+One of the options to load the module is:
 <code>module load nixpkgs/16.09  intel/2018.3  openmpi/3.1.2 dl_poly4/4.08</code>
-'''Note:''' The Java GUI interface is not supported in this module.
+We do not currently provide a module for the Java GUI interface.
 = Getting started =
@@ Line 50: / Line 40: @@
 = Scripts and examples =
-The input files (CONTROL and FIELD) were take from the example TEST01 that can be downloaded from the page of [ftp://ftp.dl.ac.uk/ccp5/DL_POLY/DL_POLY_4.0/DATA/ DL_POLY examples].
+The input files shown below (CONTROL and FIELD) were take from example TEST01 that can be downloaded from the page of [ftp://ftp.dl.ac.uk/ccp5/DL_POLY/DL_POLY_4.0/DATA/ DL_POLY examples].
-To start a simulation, one need to have at least 3 files:
+To start a simulation, one must have at least three files:
 * '''CONFIG''': simulation box (atomic coordinates).
 * '''FIELD''': force field parameters.
 * '''CONTROL''': simulation parameters (time step, number of MD steps, simulation ensemble, ...etc).
+</translate>
 <tabs>
@@ Line 160: / Line 152: @@
 </tab>
 </tabs>
+<translate>
 = Related software =
@@ Line 165: / Line 159: @@
 * [[VMD]]
 * [[LAMMPS]]
+</translate>