= General = 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. There is a mailing list [https://www.jiscmail.ac.uk/cgi-bin/webadmin?A0=DLPOLY here.] = License limitations = '''DL_POLY''' is now [https://gitlab.com/DL%20POLY%20Classic/dl%20poly open source] and it does not require registration. A new module '''dl_poly4/5.1.0''' is already installed under '''StdEnv/2023''' and it is accessible for all users. However, if you would like to use the previous versions ('''dl_poly4/4.10.0''' and/or '''dl_poly4/4.08'''), you should contact [[Technical_support | support]] and ask to be added to the POSIX group that controls access to DL_POLY4. There is no need to register on DL_POLY website. = Modules = To see which versions of DL_POLY are installed on our systems, run module spider dl_poly4. See [[Using modules]] for more about module subcommands. To load the version '''5.x''', use: module load StdEnv/2023 intel/2023.2.1 openmpi/4.1.5 dl_poly4/5.1.0 To load the previous version 4.10.0, use: module load StdEnv/2023 intel/2020.1.217 openmpi/4.0.3 dl_poly4/4.10.0 Note that this version requires to be added to a POSIX group as explained above in [[#License limitations | License limitations]]. We do not currently provide a module for the Java GUI interface. = Scripts and examples = The input files shown below (CONTROL and FIELD) were taken 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 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.) {{File |name=CONTROL |lang="txt" |contents= SODIUM CHLORIDE WITH (27000 IONS) restart scale temperature 500.0 equilibration steps 20 steps 20 timestep 0.001 cutoff 12.0 rvdw 12.0 ewald precision 1d-6 ensemble nvt berendsen 0.01 print every 2 stats every 2 collect job time 100 close time 10 finish }} {{File |name=FIELD |lang="txt" |contents= SODIUM CHLORIDE WITH EWALD SUM (27000 IONS) units internal molecular types 1 SODIUM CHLORIDE nummols 27 atoms 1000 Na+ 22.9898 1.0 500 Cl- 35.453 -1.0 500 finish vdw 3 Na+ Na+ bhm 2544.35 3.1545 2.3400 1.0117e+4 4.8177e+3 Na+ Cl- bhm 2035.48 3.1545 2.7550 6.7448e+4 8.3708e+4 Cl- Cl- bhm 1526.61 3.1545 3.1700 6.9857e+5 1.4032e+6 close }} {{File |name=run_serial_dlp.sh |lang="bash" |contents= #!/bin/bash #SBATCH --account=def-someuser #SBATCH --ntasks=1 #SBATCH --mem-per-cpu=2500M # memory; default unit is megabytes. #SBATCH --time=0-00:30 # time (DD-HH:MM). # Load the module: module load StdEnv/2023 module load intel/2023.2.1 openmpi/4.1.5 dl_poly4/5.1.0 echo "Starting run at: `date`" dlp_exec=DLPOLY.Z ${dlp_exec} echo "Program finished with exit code $? at: `date`" }} {{File |name=run_mpi_dlp.sh |lang="bash" |contents= #!/bin/bash #SBATCH --account=def-someuser #SBATCH --nodes=1 #SBATCH --ntasks-per-node=4 #SBATCH --mem-per-cpu=2500M # memory; default unit is megabytes. #SBATCH --time=0-00:30 # time (DD-HH:MM). # Load the module: module load StdEnv/2023 module load intel/2023.2.1 openmpi/4.1.5 dl_poly4/5.1.0 echo "Starting run at: `date`" dlp_exec=DLPOLY.Z srun ${dlp_exec} echo "Program finished with exit code $? at: `date`" }} = Related software = * [[VMD]] * [[LAMMPS]]