LAMMPS (15 Jun 2020) using 1 OpenMP thread(s) per MPI task # Demonstrate SNAP W potential # Initialize simulation variable nsteps index 100 variable nrep equal 4 variable a equal 3.1803 units metal # generate the box and atom positions using a BCC lattice variable nx equal ${nrep} variable nx equal 4 variable ny equal ${nrep} variable ny equal 4 variable nz equal ${nrep} variable nz equal 4 boundary p p p lattice bcc $a lattice bcc 3.1803 Lattice spacing in x,y,z = 3.1803 3.1803 3.1803 region box block 0 ${nx} 0 ${ny} 0 ${nz} region box block 0 4 0 ${ny} 0 ${nz} region box block 0 4 0 4 0 ${nz} region box block 0 4 0 4 0 4 create_box 1 box Created orthogonal box = (0.0 0.0 0.0) to (12.7212 12.7212 12.7212) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 128 atoms create_atoms CPU = 0.000 seconds mass 1 183.84 # choose potential include W_2940_2017_2.snap # DATE: 2017-02-20 UNITS: metal CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph] # # Definition of SNAP+ZBL potential. variable zblcutinner equal 4 variable zblcutouter equal 4.8 variable zblz equal 74 # Specify hybrid with SNAP and ZBL pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap pair_style hybrid/overlay zbl 4 ${zblcutouter} snap pair_style hybrid/overlay zbl 4 4.8 snap pair_coeff 1 1 zbl ${zblz} ${zblz} pair_coeff 1 1 zbl 74 ${zblz} pair_coeff 1 1 zbl 74 74 pair_coeff * * snap W_2940_2017_2.snapcoeff W_2940_2017_2.snapparam W Reading potential file W_2940_2017_2.snapcoeff with DATE: 2017-02-20 SNAP Element = W, Radius 0.5, Weight 1 Reading potential file W_2940_2017_2.snapparam with DATE: 2017-02-20 SNAP keyword rcutfac 4.73442 SNAP keyword twojmax 8 SNAP keyword rfac0 0.99363 SNAP keyword rmin0 0 SNAP keyword bzeroflag 0 SNAP keyword quadraticflag 0 #Nomenclature on the snap files are Element_DakotaID_Year_Month # Setup output thermo 10 thermo_modify norm yes # Set up NVE run timestep 0.5e-3 neighbor 1.0 bin neigh_modify once no every 1 delay 0 check yes # Run MD velocity all create 300.0 4928459 loop geom fix 1 all nve run ${nsteps} run 100 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) pair snap, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -11.028325 0 -10.98985 3010.497 10 293.10848 -11.027441 0 -10.989849 3259.9445 20 273.14727 -11.024881 0 -10.989849 3979.8968 30 242.20285 -11.020912 0 -10.989849 5089.0797 40 203.51992 -11.01595 0 -10.989849 6462.9419 50 161.14556 -11.010515 0 -10.989848 7948.1798 60 119.47232 -11.00517 0 -10.989848 9380.8543 70 82.729175 -11.000458 0 -10.989848 10606.025 80 54.483648 -10.996835 0 -10.989848 11496.424 90 37.225263 -10.994622 0 -10.989847 11967.579 100 32.094224 -10.993964 0 -10.989847 11987.181 Loop time of 2.29953 on 1 procs for 100 steps with 128 atoms Performance: 1.879 ns/day, 12.775 hours/ns, 43.487 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2988 | 2.2988 | 2.2988 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Other | | 0.0001643 | | | 0.01 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 727 ave 727 max 727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3712 ave 3712 max 3712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7424 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:02