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 = 3.63552 3.63552 3.63552 Created orthogonal box = (0 -54.8988 0) to (38.8167 54.8988 5.1414) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.12896 5.2969 5.1414 Created 916 atoms create_atoms CPU = 0.000456095 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.12896 5.2969 5.1414 Created 916 atoms create_atoms CPU = 0.00032115 secs 916 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 14 38 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 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 1796 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 14 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 5.147 | 5.147 | 5.147 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7311.6474 0 -7311.6474 -1168.9612 194 0 -7348.8909 0 -7348.8909 -16580.769 Loop time of 91.7006 on 1 procs for 194 steps with 1796 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 = -7311.647421 -7348.88489549 -7348.89088325 Force two-norm initial, final = 31.0502 0.19853 Force max component initial, final = 7.68385 0.0233728 Final line search alpha, max atom move = 0.579657 0.0135482 Iterations, force evaluations = 194 359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.647 | 91.647 | 91.647 | 0.0 | 99.94 Neigh | 0.023507 | 0.023507 | 0.023507 | 0.0 | 0.03 Comm | 0.016459 | 0.016459 | 0.016459 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01342 | | | 0.01 Nlocal: 1796 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6622 ave 6622 max 6622 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: 137052 ave 137052 max 137052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137052 Ave neighs/atom = 76.3096 Neighbor list builds = 6 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 : 194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.147 | 5.147 | 5.147 Mbytes Step Temp E_pair E_mol TotEng Press Volume 194 0 -7348.8909 0 -7348.8909 -16580.769 21912.596 200 0 -7349.8832 0 -7349.8832 -3264.9811 21702.076 Loop time of 2.26405 on 1 procs for 6 steps with 1796 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7348.89088325 -7349.88315223 -7349.88316081 Force two-norm initial, final = 289.528 0.409293 Force max component initial, final = 210.275 0.192844 Final line search alpha, max atom move = 0.00397704 0.000766949 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2623 | 2.2623 | 2.2623 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001428 | | | 0.06 Nlocal: 1796 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6610 ave 6610 max 6610 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: 137072 ave 137072 max 137072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137072 Ave neighs/atom = 76.3207 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 14 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 5.285 | 5.285 | 5.285 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7349.8832 0 -7349.8832 -3264.9811 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1796 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 | | 1.907e-06 | | |100.00 Nlocal: 1796 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6616 ave 6616 max 6616 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: 137304 ave 137304 max 137304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137304 Ave neighs/atom = 76.4499 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) = 5.285 | 5.285 | 5.285 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 -7349.8832 -7349.8832 38.623472 109.79762 5.1174903 -3264.9811 -3264.9811 13.950747 -9794.7234 -14.170675 2.4119501 786.28355 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1796 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 | | 1.192e-06 | | |100.00 Nlocal: 1796 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6616 ave 6616 max 6616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68652 ave 68652 max 68652 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137304 ave 137304 max 137304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137304 Ave neighs/atom = 76.4499 Neighbor list builds = 0 Dangerous builds = 0 1796 -6314.61242063501 eV 2.41195012098981 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:34