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 = 2.85526 2.85526 2.85526 Created orthogonal box = (0 -42.2568 0) to (34.5002 42.2568 6.99393) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.25345 4.05175 4.66262 Created 877 atoms create_atoms CPU = 0.000406027 secs 877 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.25345 4.05175 4.66262 Created 877 atoms create_atoms CPU = 0.000311136 secs 877 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 22 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1728 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.584 | 5.584 | 5.584 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6929.3021 0 -6929.3021 27678.689 80 0 -7102.3603 0 -7102.3603 -14860.719 Loop time of 0.929031 on 1 procs for 80 steps with 1728 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6929.30205534 -7102.35373744 -7102.36034334 Force two-norm initial, final = 290.034 0.243907 Force max component initial, final = 72.8014 0.0213914 Final line search alpha, max atom move = 1 0.0213914 Iterations, force evaluations = 80 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9059 | 0.9059 | 0.9059 | 0.0 | 97.51 Neigh | 0.0087299 | 0.0087299 | 0.0087299 | 0.0 | 0.94 Comm | 0.0085993 | 0.0085993 | 0.0085993 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0058 | | | 0.62 Nlocal: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8280 ave 8280 max 8280 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: 291232 ave 291232 max 291232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291232 Ave neighs/atom = 168.537 Neighbor list builds = 1 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.584 | 5.584 | 5.584 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -7102.3603 0 -7102.3603 -14860.719 20392.462 85 0 -7102.9474 0 -7102.9474 -3241.6949 20253.707 Loop time of 0.053967 on 1 procs for 5 steps with 1728 atoms 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7102.36034334 -7102.94742093 -7102.94744703 Force two-norm initial, final = 243.544 0.413083 Force max component initial, final = 179.18 0.114515 Final line search alpha, max atom move = 0.00150008 0.000171782 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052094 | 0.052094 | 0.052094 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001465 | | | 2.72 Nlocal: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8292 ave 8292 max 8292 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: 290654 ave 290654 max 290654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290654 Ave neighs/atom = 168.203 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.722 | 5.722 | 5.722 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7102.9474 0 -7102.9474 -3241.6949 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1728 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 | | 2.146e-06 | | |100.00 Nlocal: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8292 ave 8292 max 8292 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: 290898 ave 290898 max 290898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290898 Ave neighs/atom = 168.344 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) = 5.722 | 5.722 | 5.722 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 -7102.9474 -7102.9474 34.385445 84.513639 6.9695234 -3241.6949 -3241.6949 9.0286467 -9725.3214 -8.7918704 2.2391961 1159.2625 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1728 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: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8292 ave 8292 max 8292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145449 ave 145449 max 145449 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 290898 ave 290898 max 290898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290898 Ave neighs/atom = 168.344 Neighbor list builds = 0 Dangerous builds = 0 1728 -7102.94744703335 eV 2.23919609673615 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01