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 1 by 1 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) = 4.835 | 4.835 | 4.835 Mbytes Step Temp KinEng PotEng TotEng Press Pxx Pyy Pzz 0 8000 222.32745 -846.66062 -624.33318 10234249 10210805 10267435 10224506 50 4199.4229 116.70587 -723.2423 -606.53643 10256033 10157803 10280166 10330129 100 3820.2509 106.16833 -710.43537 -604.26704 10232872 10216484 10241309 10240825 150 4413.2948 122.64957 -710.09702 -587.44745 10254093 10323013 10265454 10173810 200 4688.024 130.28455 -702.26198 -571.97742 10306186 10281632 10342390 10294536 250 4997.165 138.87587 -720.58476 -581.70889 10284438 10220856 10360231 10272226 300 4640.4911 128.96357 -710.75063 -581.78706 10263301 10264007 10290526 10235369 350 4929.5117 136.99572 -707.2526 -570.25688 10290742 10359920 10284236 10228071 400 4700.9354 130.64337 -697.90277 -567.2594 10250682 10277287 10246032 10228729 450 5108.4971 141.96989 -700.57144 -558.60155 10289765 10323648 10306588 10239058 500 5146.7039 143.03169 -700.33221 -557.30052 10334303 10349736 10358785 10294387 Loop time of 36.7771 on 1 procs for 500 steps with 216 atoms Performance: 1.175 ns/day, 20.432 hours/ns, 13.595 timesteps/s, 2.937 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.766 | 36.766 | 36.766 | 0.0 | 99.97 Neigh | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.00 Comm | 0.0033205 | 0.0033205 | 0.0033205 | 0.0 | 0.01 Output | 0.00020657 | 0.00020657 | 0.00020657 | 0.0 | 0.00 Modify | 0.0047621 | 0.0047621 | 0.0047621 | 0.0 | 0.01 Other | | 0.001464 | | | 0.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1746 ave 1746 max 1746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1767 ave 1767 max 1767 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32846 ave 32846 max 32846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32846 Ave neighs/atom = 152.06481 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:36