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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -37.9176 0) to (46.435 37.9176 8.85481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90991 5.51477 5.90321 Created 1321 atoms create_atoms CPU = 0.000436068 secs 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90991 5.51477 5.90321 Created 1321 atoms create_atoms CPU = 0.000315905 secs 1321 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 11 18 3 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 8.46629 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 2604 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 11 18 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 6.945 | 6.945 | 6.945 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9114.0486 0 -9114.0486 3053.8458 75 0 -9182.8958 0 -9182.8958 -1423.2528 Loop time of 1.50048 on 1 procs for 75 steps with 2604 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 = -9114.04861318 -9182.88723528 -9182.89577797 Force two-norm initial, final = 57.1366 0.273647 Force max component initial, final = 9.34896 0.0316133 Final line search alpha, max atom move = 1 0.0316133 Iterations, force evaluations = 75 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4566 | 1.4566 | 1.4566 | 0.0 | 97.07 Neigh | 0.027768 | 0.027768 | 0.027768 | 0.0 | 1.85 Comm | 0.0084648 | 0.0084648 | 0.0084648 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007682 | | | 0.51 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10064 ave 10064 max 10064 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: 530036 ave 530036 max 530036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530036 Ave neighs/atom = 203.547 Neighbor list builds = 2 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.945 | 6.945 | 6.945 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -9182.8958 0 -9182.8958 -1423.2528 31181.42 78 0 -9182.9756 0 -9182.9756 -537.42279 31160.885 Loop time of 0.06321 on 1 procs for 3 steps with 2604 atoms 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9182.89577797 -9182.97550467 -9182.97562532 Force two-norm initial, final = 68.0554 1.21331 Force max component initial, final = 64.6345 1.15736 Final line search alpha, max atom move = 0.000297482 0.000344294 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061649 | 0.061649 | 0.061649 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001237 | | | 1.96 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10019 ave 10019 max 10019 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: 532850 ave 532850 max 532850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532850 Ave neighs/atom = 204.627 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 11 18 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 7.083 | 7.083 | 7.083 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9182.9756 0 -9182.9756 -537.42279 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2604 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: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10040 ave 10040 max 10040 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: 539172 ave 539172 max 539172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539172 Ave neighs/atom = 207.055 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) = 7.083 | 7.083 | 7.083 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 -9182.9756 -9182.9756 46.342837 75.835274 8.8665752 -537.42279 -537.42279 -59.389124 -1563.5668 10.687598 2.391101 2226.7276 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2604 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: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10040 ave 10040 max 10040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269586 ave 269586 max 269586 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539172 ave 539172 max 539172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539172 Ave neighs/atom = 207.055 Neighbor list builds = 0 Dangerous builds = 0 2604 -9182.97562532119 eV 2.39110098711411 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01