DLPOLY test files
- use the BINARY data option when transferring the files
- FTP site : put "ftp:ftp.dl.ac.uk" into your browser
- this will take you to the ccp5 ftp server
- navigate to ccp5/DL_POLY/DL_POLY_4.0/DATA/4.09 and download tests
- if required use Username : anonymous and Password : your email address
- benchmark files are also available
- github for dl_poly classic https://gitlab.com/DL_POLY_Classic/benchmarks
- Unpack the files in the `data' subdirectory, as required
- as required use `gunzip' to uncompress
- as required use `tar -xf' to untar the files
- QUESTION what does VV vs LF mean?
- QUESTION where is TEST 17 Na in SPC water?
File information for DL_POLY Classic
TEST1 - Potassium disilicate glass (with 3-body forces). 1080 atoms
TEST2 - Aluminium metal with Sutton-Chen potential. 256 atoms.
TEST3 - Valinomycin molecule in water. 3837 atoms.
TEST4 - Water using dynamical shell model. 1024 sites.
TEST5 - Magnesium chloride dynamical shell model. 1280 sites.
TEST6 - Potential of mean-force K-water solvation. 304 atoms
TEST7 - Biphenyl molecule rotation. 144 atoms.
TEST8 - Model semi-permeable membrane. 3148 atoms.
TEST9 - Surfactant+H2O using Ewald method. 2658 atoms.
TEST10 - DNA+H2O with Dreiding force field. 3378 atoms.
TEST11 - Surfactant using Hautman-Klein-Ewald. 2300 atoms.
TEST12 - HKE test system. 1024 charged particles.
TEST13 - Carbon Buckytube with Tersoff potential. 800 atoms.
TEST14 - Carbon Diamond with Tersoff potential. 512 atoms.
TEST15 - Silicon Carbide diamond structure with Tersoff. 2744 atoms.
TEST16 - Magnesium Oxide with relaxed shell model. 324 sites.
TEST17 - Sodium ion in SPC water. 421 sites
TEST18 - Sodium chloride molecule in SPC water (constraints). 419 sites.
TEST19 - Sodium chloride molecule in SPC water (constaints+euler). 419 sites.
TEST20 - Dibenzene linked rigid molecules. Multiple descriptions. 1782 sites.
TEST21 - Aluminium metal with EAM potential. 256 atoms.
TEST22 - Copper metal with EAM potential. 256 atoms.
TEST23 - Copper-Gold (3/1) alloy with Gupta potential. 256 atoms.
TEST24 - Iron metal with Finnis Sinclair potential. 250 atoms.
TEST25 - Nickel-Aluminium alloy (1/1) with EAM potential. 432 atoms.
TEST26 - Nickel metal with EAM potential. 256 atoms.
TEST27 - Calcium Carbonate (Calcite). 2100 atoms.
TEST28 - Optimisation of SPC IceVII structure. 1296 atoms.
TEST29 - Programmed optimisation of SPC IceVII structure. 1296 atoms.
TEST30 - Zero K optimisation of DNA structure. 1260 atoms.
TEST31 - Linear molecule fluid. 4050 atoms.
TEST32 - TAD simulation LJ Argon (solid state). 255 atoms.
TEST33 - BPD simulation Sodium Chloride (solid state). 998 atoms.
TEST34 - Simulation of liquid DMSO with energy decomposition.
TEST35 - Free energy difference of DMSO and DMSO* in DMSO as solvent.
TEST36 - Solvent shift calculation for DMSO* in DMSO solvent.
TEST37 - Solvent relaxation (switch) calculation for DMSO*/DMSO.
TEST38 - Metadynamics of freezing of TIP4P water. 512 molecules.
TEST39 - Metadynamics of calcite nanoparticle in water. 2984 atoms.
File information for DL_POLY_4
TEST 01 - Sodium Chloride (27,000 ions)
TEST 02 - DMPC in Water (51,737 atoms)
TEST 03 - KNaSi2O5 - Potassium/Sodium Disilicate Glass (69,120 ions)
TEST 04 - Gramicidin A Molecules in Water (99,120 ions)
TEST 05 - SiC with Tersoff Potential (74,088 atoms)
TEST 06 - Cu3Au alloy with Sutton-Chen (metal) Potentials (32,000 atoms)
TEST 07 - Lipid Bilayer in Water (12,428 ions)
TEST 08 - MgO with Adiabatic Shell Model (8,000 ions + 4,000 shells)
TEST 09 - MgO with Relaxed Shell Model (8,000 ions + 4,000 shells)
TEST 10 - Potential of Mean Force on K+ (500 ions) in Water (13,000 ions)
TEST 11 - Cu3Au Alloy with Gupta (metal) Potentials (32,000 atoms)
TEST 12 - Cu with EAM (metal) Potential (32,000 atoms)
TEST 13 - Al with Analytic Sutton-Chen (metal) Potential (32,000 atoms)
TEST 14 - Al with EAM Sutton-Chen (metal) Potential (32,000 atoms)
TEST 15 - NiAl Alloy with EAM (metal) Potentials (27,648 atoms)
TEST 16 - Fe with Finnis-Sinclair (metal) Potential (31,250 atoms)
TEST 17 - Ni with EAM (metal) Potential (32,000 atoms)
TEST 18 - SPC IceVII Water with CBs (34,992 ions)
TEST 19 - SPC IceVII Water with RBs (34,992 ions)
TEST 20 - NaCl Molecules in SPC Water Represented as CBs+RBs (26,816 ions)
TEST 21 - TIP4P water: RBs with a Massless Charged Site (29,052 particles)
TEST 22 - Ionic Liquid Dimethylimidazolium Chloride as RBs (44,352 ions)
TEST 23 - Calcite Nano-Particles (600) in TIP3P Water (6,904 molecules, 23,712 ions)
TEST 24 - Iron/Carbon Alloy with EEAM (metal) Potentials (36,803 particles)
TEST 25 - Iron/Chromium Alloy with 2BEAM (metal) Potentials (32,000 particles)
TEST 28 - Butane in CCl4 Solution with Umbrella Sampling via PLUMED
TEST 29 - Iron with tabulated EAM (metal) Potential (54,000 atoms), Two-Temperature Model, Cascade
TEST 30 - Silicon with original Tersoff (T3) Potential (200,000 atoms), Two-Temperature Model, Swift heavy ion irradiation
TEST 31 - Tungsten with extended Finnis-Sinclair Potential (722,672 atoms), Two-Temperature Model, laser-induced relaxation of thin film
TEST 32 - Sodium Chloride (27,000 ions), NVE ensemble
TEST 33 - Sodium Chloride (27,000 ions), NVT ensemble, Evans thermostat
TEST 34 - Sodium Chloride (27,000 ions), NVT ensemble, Langevin thermostat
TEST 35 - Sodium Chloride (27,000 ions), NVT ensemble, Andersen thermostat
TEST 36 - Sodium Chloride (27,000 ions), NVT ensemble, Nose-Hoover thermostat
TEST 37 - Sodium Chloride (27,000 ions), NVT ensemble, Gentle-Stochastic thermostat
TEST 38 - Sodium Chloride (27,000 ions), NVT ensemble, DPD thermostat of first order, no drag coefficient
TEST 39 - Sodium Chloride (27,000 ions), NVT ensemble, DPD thermostat of first order, with drag coefficient
TEST 40 - Sodium Chloride (27,000 ions), NVT ensemble, DPD thermostat of second order, no drag coefficient
TEST 41 - Sodium Chloride (27,000 ions), NVT ensemble, DPD thermostat of second order, with drag coefficient
TEST 42 - Sodium Chloride (27,000 ions), NPT ensemble, Langevin thermostat-barostat
TEST 43 - Sodium Chloride (27,000 ions), NPT ensemble, Berendsen thermostat-barostat
TEST 44 - Sodium Chloride (27,000 ions), NPT ensemble, Nose-Hoover thermostat-barostat
TEST 45 - Sodium Chloride (27,000 ions), NPT ensemble, Martyna-Tuckerman-Klein thermostat-barostat
TEST 46 - Sodium Chloride (27,000 ions), NsT (NPT anisotropic ensemble), Langevin thermostat-barostat
TEST 47 - Sodium Chloride (27,000 ions), NsT (NPT anisotropic ensemble), Berendsen thermostat-barostat
TEST 48 - Sodium Chloride (27,000 ions), NsT (NPT anisotropic ensemble), Nose-Hoover thermostat-barostat
TEST 49 - Sodium Chloride (27,000 ions), NsT (NPT anisotropic ensemble), Martyna-Tuckerman-Klein thermostat-barostat
TEST 50 - Wetted POPC membrane (32,107 ions), N-Pn-AT ensemble, Langevin thermostat /semi-isotropic barostat : constant normal pressure (Pn)********THIS TEST FAILS WHEN NOT USING THE -O3 OPTION FOR THE COMPILATION
TEST 51 - Wetted POPC membrane (32,107 ions), N-Pn-AT ensemble, Berendsen thermostat/semi-isotropic barostat : constant normal pressure (Pn)********THIS TEST FAILS FOR SEVERAL EXAMPLES. ACTION: EXPLORE OTHER SYSTEMS AND CHECK UNDER WHICH CONDITIONS IT MIGHT WORK
TEST 52 - Wetted POPC membrane (32,107 ions), N-Pn-AT ensemble, Nose-Hoover thermostat/semi-isotropic barostat : constant normal pressure (Pn)
TEST 53 - Wetted POPC membrane (32,107 ions), N-Pn-AT ensemble, Martyna-Tuckerman-Klein thermostat/semi-isotropic barostat : constant normal pressure (Pn)
TEST 54 - Wetted POPC membrane (32,107 ions), N-Pn-gamma-T ensemble, constant surface tension (gamma), Langevin thermostat/semi-isotropic barostat : constant normal pressure (Pn)
TEST 55 - Wetted POPC membrane (32,107 ions), N-Pn-gamma-T ensemble, constant surface tension (gamma), Berendsen thermostat/semi-isotropic barostat : constant normal pressure (Pn)
TEST 56 - Wetted POPC membrane (32,107 ions), N-Pn-gamma-T ensemble, constant surface tension (gamma), Nose-Hoover thermostat/semi-isotropic barostat : constant normal pressure (Pn)
TEST 57 - Wetted POPC membrane (32,107 ions), N-Pn-gamma-T ensemble, constant surface tension (gamma), Martyna-Tuckerman-Klein thermostat/semi-isotropic barostat : constant normal pressure (Pn)
TEST 58 - Wetted POPC membrane (32,107 ions), N-Pn-gamma-T ensemble, constant surface tension (gamma), Langevin thermostat/semi-isotropic barostat : constant normal pressure (Pn)/semi-orthorhombic MD cell constraints
TEST 59 - Wetted POPC membrane (32,107 ions), N-Pn-gamma-T ensemble, constant surface tension (gamma), Berendsen thermostat/semi-isotropic barostat : constant normal pressure (Pn)/semi-orthorhombic MD cell constraints
TEST 60 - Wetted POPC membrane (32,107 ions), N-Pn-gamma-T ensemble, constant surface tension (gamma), Nose-Hoover thermostat/semi-isotropic barostat : constant normal pressure (Pn)/semi-orthorhombic MD cell constraints
TEST 61 - Wetted POPC membrane (32,107 ions), N-Pn-gamma-T ensemble, constant surface tension (gamma), Martyna-Tuckerman-Klein thermostat/semi-isotropic barostat : constant normal pressure (Pn)/semi-orthorhombic MD cell constraints
TEST 62 - Wetted POPC membrane (32,107 ions), NPT anisotropic ensemble, Langevin thermostat/semi-isotropic barostat : orthorhombic MD cell constraints
TEST 63 - Wetted POPC membrane (32,107 ions), NPT anisotropic ensemble, Berendsen thermostat/semi-isotropic barostat : orthorhombic MD cell constraints
TEST 64 - Wetted POPC membrane (32,107 ions), NPT anisotropic ensemble, Nose-Hoover thermostat/semi-isotropic barostat : orthorhombic MD cell constraints
TEST 65 - Wetted POPC membrane (32,107 ions), NPT anisotropic ensemble, Martyna-Tuckerman-Klein thermostat/semi-isotropic barostat : orthorhombic MD cell constraints
TEST 66 - Wetted POPC membrane (32,107 ions), NPT anisotropic ensemble, Langevin thermostat/semi-isotropic barostat : semi-orthorhombic MD cell constraints
TEST 67 - Wetted POPC membrane (32,107 ions), NPT anisotropic ensemble, Berendsen thermostat/semi-isotropic barostat : semi-orthorhombic MD cell constraints
TEST 68 - Wetted POPC membrane (32,107 ions), NPT anisotropic ensemble, Nose-Hoover thermostat/semi-isotropic barostat : semi-orthorhombic MD cell constraints
TEST 69 - Wetted POPC membrane (32,107 ions), NPT anisotropic ensemble, Martyna-Tuckerman-Klein thermostat/semi-isotropic barostat : semi-orthorhombic MD cell constraints
