LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.1768978 4.1768978 4.1768978 Created orthogonal box = (0.0000000 -53.167407 0.0000000) to (37.592080 53.167407 5.9070255) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9614963 7.2196979 5.9070255 Created 650 atoms create_atoms CPU = 0.001 seconds 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9614963 7.2196979 5.9070255 Created 650 atoms create_atoms CPU = 0.000 seconds 650 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 = 12 33 2 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 24 atoms, new total = 1276 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) 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 = 12 33 2 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) = 4.645 | 4.645 | 4.645 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9346.2279 0 -9346.2279 -6550.3666 239 0 -9404.7684 0 -9404.7684 -26790.759 Loop time of 8.28228 on 1 procs for 239 steps with 1276 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9346.22787150406 -9404.75922690971 -9404.76844506821 Force two-norm initial, final = 16.968809 0.29276981 Force max component initial, final = 5.1115069 0.057145929 Final line search alpha, max atom move = 0.59560262 0.034036265 Iterations, force evaluations = 239 439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2382 | 8.2382 | 8.2382 | 0.0 | 99.47 Neigh | 0.015081 | 0.015081 | 0.015081 | 0.0 | 0.18 Comm | 0.015925 | 0.015925 | 0.015925 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01309 | | | 0.16 Nlocal: 1276.00 ave 1276 max 1276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5025.00 ave 5025 max 5025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77148.0 ave 77148 max 77148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77148 Ave neighs/atom = 60.460815 Neighbor list builds = 6 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.645 | 4.645 | 4.645 Mbytes Step Temp E_pair E_mol TotEng Press Volume 239 0 -9404.7684 0 -9404.7684 -26790.759 23612.43 246 0 -9405.8076 0 -9405.8076 -13160.437 23437.739 Loop time of 0.197492 on 1 procs for 7 steps with 1276 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9404.76844506822 -9405.80481296289 -9405.80761574969 Force two-norm initial, final = 347.71109 7.9115820 Force max component initial, final = 291.34776 7.9001420 Final line search alpha, max atom move = 6.4477618e-05 0.00050938234 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19604 | 0.19604 | 0.19604 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002983 | 0.0002983 | 0.0002983 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001152 | | | 0.58 Nlocal: 1276.00 ave 1276 max 1276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4996.00 ave 4996 max 4996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77684.0 ave 77684 max 77684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77684 Ave neighs/atom = 60.880878 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 = 12 33 2 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) = 4.783 | 4.783 | 4.783 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9405.8076 0 -9405.8076 -13160.437 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1276 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 1276.00 ave 1276 max 1276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001.00 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80736.0 ave 80736 max 80736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80736 Ave neighs/atom = 63.272727 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) = 4.783 | 4.783 | 4.783 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 -9405.8076 -9405.8076 37.539397 106.33481 5.8715524 -13160.437 -13160.437 -10.74213 -38933.768 -536.8014 2.7344521 1424.7054 Loop time of 2.59996e-06 on 1 procs for 0 steps with 1276 atoms 153.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 2.6e-06 | | |100.00 Nlocal: 1276.00 ave 1276 max 1276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001.00 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40368.0 ave 40368 max 40368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80736.0 ave 80736 max 80736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80736 Ave neighs/atom = 63.272727 Neighbor list builds = 0 Dangerous builds = 0 1276 -9405.80761574969 eV 2.73445206213402 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08