# Set the OpenKIM model and units that will be used kim_init ${modelname} metal kim_init LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 metal #=== BEGIN kim-init ========================================== units metal This model has 3 mutable parameters. No. | Parameter name | data type | extent ------------------------------------------------- 1 | cutoff | "Double" | 1 2 | epsilon | "Double" | 1 3 | sigma | "Double" | 1 #=== END kim-init ============================================ # Query for the fcc lattice constant kim_query lattice_constant get_lattice_constant_cubic crystal=["fcc"] species=["Ar"] units=["angstrom"] #=== BEGIN kim-query ========================================= variable lattice_constant string 5.248509056866169 #=== END kim-query =========================================== # Periodic boundary conditions along all three dimensions boundary p p p # Create an FCC lattice with the lattice spacing # using a single conventional (orthogonal) unit cell lattice fcc ${lattice_constant} lattice fcc 5.248509056866169 Lattice spacing in x,y,z = 5.24851 5.24851 5.24851 region box block 0 1 0 1 0 1 units lattice create_box 1 box Created orthogonal box = (0 0 0) to (5.24851 5.24851 5.24851) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4 atoms create_atoms CPU = 0.000151157 secs mass 1 39.948 # Specify the KIM interactions kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 pair_coeff * * Ar #=== END kim_interactions ==================================== # Compute total potential energy run 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 15.5 ghost atom cutoff = 15.5 binsize = 7.75, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 15.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.119 | 3.119 | 3.119 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -0.34602203 0 -0.34602203 0.00061471245 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1712 ave 1712 max 1712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712 Ave neighs/atom = 428 Neighbor list builds = 0 Dangerous builds = 0 # Compute cohesive energy (and make positive to conform to sign convention in # property definition 'cohesive-potential-energy-cubic-crystal') variable natoms equal "count(all)" variable ecohesive equal "-pe/v_natoms" # Create a property instance kim_property create 1 cohesive-potential-energy-cubic-crystal #=== kim-property =========================================== # Set all the key-value pairs for this property instance kim_property modify 1 key short-name source-value 1 fcc key species source-value 1 Ar key a source-value ${lattice_constant} source-unit angstrom key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0 source-value 2 1:3 0.0 0.5 0.5 source-value 3 1:3 0.5 0.0 0.5 source-value 4 1:3 0.5 0.5 0.0 key space-group source-value Fm-3m key cohesive-potential-energy source-value ${ecohesive} source-unit eV kim_property modify 1 key short-name source-value 1 fcc key species source-value 1 Ar key a source-value 5.248509056866169 source-unit angstrom key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0 source-value 2 1:3 0.0 0.5 0.5 source-value 3 1:3 0.5 0.0 0.5 source-value 4 1:3 0.5 0.5 0.0 key space-group source-value Fm-3m key cohesive-potential-energy source-value ${ecohesive} source-unit eV kim_property modify 1 key short-name source-value 1 fcc key species source-value 1 Ar key a source-value 5.248509056866169 source-unit angstrom key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0 source-value 2 1:3 0.0 0.5 0.5 source-value 3 1:3 0.5 0.0 0.5 source-value 4 1:3 0.5 0.5 0.0 key space-group source-value Fm-3m key cohesive-potential-energy source-value 0.0865055084950545 source-unit eV #=== kim-property =========================================== # Dump the results in a file kim_property dump "output/results.edn" #=== kim-property =========================================== # Print cohesive energy and equilibrium lattice constant print "Cohesive energy = ${ecohesive} eV/atom" Cohesive energy = 0.0865055084950545 eV/atom Total wall time: 0:00:04