LAMMPS (28 Mar 2023 - Development) using 1 OpenMP thread(s) per MPI task #Carbon SNAP example: 216 atom diamond unit cell simulated NVT at ~1,000GPa and 5,000K units metal atom_style atomic boundary p p p #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~# # Crystal orientation and MD box creation # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~# lattice diamond 2.845 Lattice spacing in x,y,z = 2.845 2.845 2.845 region Bbox block 0 3 0 3 0 3 create_box 1 Bbox Created orthogonal box = (0 0 0) to (8.535 8.535 8.535) 1 by 2 by 2 MPI processor grid create_atoms 1 region Bbox basis 1 1 Created 216 atoms using lattice units in orthogonal box = (0 0 0) to (8.535 8.535 8.535) create_atoms CPU = 0.000 seconds #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~# # Interatomic potential parameters # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~# # Specify hybrid with SNAP, ZBL, and long-range C_SNAP_2021.10.15.quadratic.ulomb pair_style hybrid/overlay zbl 0.1 0.2 snap pair_coeff 1 1 zbl 10 10 pair_coeff * * snap C_SNAP_2021.10.15.quadratic.snapcoeff C_SNAP_2021.10.15.quadratic.snapparam C SNAP Element = C, Radius 0.5, Weight 1 SNAP keyword rcutfac 2.7 SNAP keyword twojmax 8 SNAP keyword rfac0 0.99363 SNAP keyword rmin0 0.0 SNAP keyword bzeroflag 0 SNAP keyword quadraticflag 1 mass * 12.01 velocity all create 8000.0 3412461 loop geom fix NVE all nve fix NVT all langevin 5000.0 5000.0 0.1 3216548 thermo 50 thermo_style custom step temp ke pe etotal press pxx pyy pzz run 500 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.7 ghost atom cutoff = 4.7 binsize = 2.35, bins = 4 4 4 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual, half/full trim from (2) attributes: half, newton on, cut 2.2 pair build: halffull/newton/trim 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) = 4.681 | 4.681 | 4.681 Mbytes Step Temp KinEng PotEng TotEng Press Pxx Pyy Pzz 0 8000 222.32745 -846.66062 -624.33318 10234249 10210805 10267435 10224506 50 4382.3571 121.78978 -715.70492 -593.91513 10262157 10278549 10181545 10326376 100 4546.1549 126.34188 -713.11818 -586.77631 10261694 10257647 10333666 10193770 150 5109.4576 141.99658 -708.87952 -566.88294 10268132 10248182 10248240 10307974 200 4764.2181 132.40206 -712.16881 -579.76675 10329903 10238991 10379394 10371323 250 4989.5099 138.66313 -710.39748 -571.73435 10282678 10321057 10274124 10252854 300 4853.3102 134.87801 -699.98167 -565.10366 10343314 10204138 10430172 10395634 350 4788.1153 133.06618 -705.14381 -572.07763 10325571 10312657 10267999 10396058 400 5055.7813 140.50487 -707.38537 -566.8805 10323176 10357258 10310733 10301536 450 5182.3198 144.02149 -695.11614 -551.09465 10345564 10358486 10346325 10331881 500 5311.077 147.59977 -691.32767 -543.7279 10308823 10242668 10214102 10469700 Loop time of 11.5932 on 4 procs for 500 steps with 216 atoms Performance: 3.726 ns/day, 6.441 hours/ns, 43.129 timesteps/s, 9.316 katom-step/s 94.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.241 | 10.446 | 10.695 | 5.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87613 | 1.1187 | 1.3179 | 14.9 | 9.65 Output | 0.0002656 | 0.0010016 | 0.0015521 | 1.5 | 0.01 Modify | 0.0019493 | 0.0020668 | 0.0021577 | 0.2 | 0.02 Other | | 0.02508 | | | 0.22 Nlocal: 54 ave 54 max 54 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1082 ave 1082 max 1082 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 432 ave 432 max 432 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 8532 ave 8532 max 8532 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34128 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:11