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 = 3.16926 3.16926 3.16926 Created orthogonal box = (0 -59.8006 0) to (29.8987 59.8006 3.16926) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.36723 4.36723 3.16926 Created 357 atoms create_atoms CPU = 0.000247955 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.36723 4.36723 3.16926 Created 357 atoms create_atoms CPU = 0.000112057 secs 357 atoms in group lower Displacing atoms ... 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 10 37 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 708 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 10 37 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.537 | 4.537 | 4.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7632.1706 0 -7632.1706 -1492.658 17 0 -7659.763 0 -7659.763 -8307.051 Loop time of 4.0947 on 1 procs for 17 steps with 708 atoms 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7632.17059731 -7659.75563394 -7659.76297474 Force two-norm initial, final = 51.0297 0.300079 Force max component initial, final = 16.454 0.0869221 Final line search alpha, max atom move = 1 0.0869221 Iterations, force evaluations = 17 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0933 | 4.0933 | 4.0933 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005574 | | | 0.01 Nlocal: 708 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4962 ave 4962 max 4962 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: 45478 ave 45478 max 45478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45478 Ave neighs/atom = 64.2345 Neighbor list builds = 0 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.538 | 4.538 | 4.538 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -7659.763 0 -7659.763 -8307.051 11333.029 20 0 -7659.8596 0 -7659.8596 -496.6024 11298.811 Loop time of 0.654765 on 1 procs for 3 steps with 708 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7659.76297474 -7659.85961132 -7659.85963681 Force two-norm initial, final = 90.3735 0.331023 Force max component initial, final = 65.3676 0.0887527 Final line search alpha, max atom move = 0.00151486 0.000134448 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65407 | 0.65407 | 0.65407 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005319 | | | 0.08 Nlocal: 708 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4987 ave 4987 max 4987 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: 45516 ave 45516 max 45516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45516 Ave neighs/atom = 64.2881 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 10 37 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.676 | 4.676 | 4.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7659.8596 0 -7659.8596 -496.6024 Loop time of 9.53674e-07 on 1 procs for 0 steps with 708 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: 708 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4987 ave 4987 max 4987 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: 45516 ave 45516 max 45516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45516 Ave neighs/atom = 64.2881 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.676 | 4.676 | 4.676 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 -7659.8596 -7659.8596 29.853117 119.60124 3.1645167 -496.6024 -496.6024 12.565979 -1492.6615 -9.7116678 2.4555673 323.45243 Loop time of 9.53674e-07 on 1 procs for 0 steps with 708 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: 708 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4987 ave 4987 max 4987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22758 ave 22758 max 22758 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45516 ave 45516 max 45516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45516 Ave neighs/atom = 64.2881 Neighbor list builds = 0 Dangerous builds = 0 708 -3868.79880577254 eV 2.4555672754811 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05