LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -46.0648 0) to (46.0608 46.0648 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66902 5.66902 4.0398 Created 522 atoms create_atoms CPU = 0.000207901 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66902 5.66902 4.0398 Created 522 atoms create_atoms CPU = 0.000106096 secs 522 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 8 16 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1020 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 8 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.247 | 6.247 | 6.247 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2886.5335 0 -2886.5335 -128.58174 307 0 -2929.5794 0 -2929.5794 -11726.016 Loop time of 4.5244 on 1 procs for 307 steps with 1020 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2886.53350074 -2929.5794208 -2929.5794208 Force two-norm initial, final = 19.2949 1.46023e-05 Force max component initial, final = 4.33511 2.09832e-06 Final line search alpha, max atom move = 1 2.09832e-06 Iterations, force evaluations = 307 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4592 | 4.4592 | 4.4592 | 0.0 | 98.56 Neigh | 0.021248 | 0.021248 | 0.021248 | 0.0 | 0.47 Comm | 0.032563 | 0.032563 | 0.032563 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01143 | | | 0.25 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12504 ave 12504 max 12504 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: 399768 ave 399768 max 399768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 399768 Ave neighs/atom = 391.929 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.248 | 6.248 | 6.248 Mbytes Step Temp E_pair E_mol TotEng Press Volume 307 0 -2929.5794 0 -2929.5794 -11726.016 17143.146 1307 0 -2930.0149 0 -2930.0149 -4922.6986 16983.473 Loop time of 16.1802 on 1 procs for 1000 steps with 1020 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2929.5794208 -2930.01489306 -2930.0148931 Force two-norm initial, final = 106.364 0.0136686 Force max component initial, final = 88.8622 0.010894 Final line search alpha, max atom move = 0.32582 0.0035495 Iterations, force evaluations = 1000 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.76 | 15.76 | 15.76 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1115 | 0.1115 | 0.1115 | 0.0 | 0.69 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3084 | | | 1.91 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12560 ave 12560 max 12560 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: 399208 ave 399208 max 399208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 399208 Ave neighs/atom = 391.38 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 8 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.385 | 6.385 | 6.385 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2930.0149 0 -2930.0149 -4922.6986 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1020 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12518 ave 12518 max 12518 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: 409616 ave 409616 max 409616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409616 Ave neighs/atom = 401.584 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.385 | 6.385 | 6.385 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2930.0149 -2930.0149 46.126223 92.129658 3.9964938 -4922.6986 -4922.6986 -0.0048253135 -14769.108 1.0166994 2.5575416 392.74618 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1020 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12518 ave 12518 max 12518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204808 ave 204808 max 204808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 409616 ave 409616 max 409616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409616 Ave neighs/atom = 401.584 Neighbor list builds = 0 Dangerous builds = 0 1020 -2930.01489309832 eV 2.55754162008412 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20