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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -38.0225 0) to (8.96113 38.0225 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97408 6.33647 5.17371 Created 151 atoms create_atoms CPU = 0.000257969 secs 151 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97408 6.33647 5.17371 Created 151 atoms create_atoms CPU = 0.000120163 secs 151 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 21 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 287 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.459 | 4.459 | 4.459 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1141.2656 0 -1141.2656 581.73025 289 0 -1153.1517 0 -1153.1517 -40835.446 Loop time of 0.572088 on 1 procs for 289 steps with 287 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1141.26561821 -1153.1506426 -1153.15166529 Force two-norm initial, final = 6.75679 0.106361 Force max component initial, final = 1.68728 0.0176927 Final line search alpha, max atom move = 1 0.0176927 Iterations, force evaluations = 289 569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54864 | 0.54864 | 0.54864 | 0.0 | 95.90 Neigh | 0.0074928 | 0.0074928 | 0.0074928 | 0.0 | 1.31 Comm | 0.010927 | 0.010927 | 0.010927 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005031 | | | 0.88 Nlocal: 287 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3066 ave 3066 max 3066 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: 39100 ave 39100 max 39100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39100 Ave neighs/atom = 136.237 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 : 289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.459 | 4.459 | 4.459 Mbytes Step Temp E_pair E_mol TotEng Press Volume 289 0 -1153.1517 0 -1153.1517 -40835.446 3525.6186 470 0 -1161.4752 0 -1161.4752 -15639.34 3438.1606 Loop time of 0.171319 on 1 procs for 181 steps with 287 atoms 105.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1153.15166529 -1161.47433294 -1161.4751961 Force two-norm initial, final = 201.449 2.71678 Force max component initial, final = 201.121 1.95797 Final line search alpha, max atom move = 0.000896025 0.00175439 Iterations, force evaluations = 181 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15899 | 0.15899 | 0.15899 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030713 | 0.0030713 | 0.0030713 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009253 | | | 5.40 Nlocal: 287 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3092 ave 3092 max 3092 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: 38834 ave 38834 max 38834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38834 Ave neighs/atom = 135.31 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.599 | 4.599 | 4.599 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1161.4752 0 -1161.4752 -15639.34 Loop time of 1.19209e-06 on 1 procs for 0 steps with 287 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: 287 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3277 ave 3277 max 3277 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: 41124 ave 41124 max 41124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41124 Ave neighs/atom = 143.289 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) = 4.599 | 4.599 | 4.599 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 -1161.4752 -1161.4752 8.2572652 76.045002 5.4754429 -15639.34 -15639.34 840.74229 -48464.002 705.24157 2.4131181 492.994 Loop time of 9.53674e-07 on 1 procs for 0 steps with 287 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: 287 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3277 ave 3277 max 3277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20562 ave 20562 max 20562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41124 ave 41124 max 41124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41124 Ave neighs/atom = 143.289 Neighbor list builds = 0 Dangerous builds = 0 287 -1161.47519610372 eV 2.413118077408 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00