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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -66.2602 0) to (23.4252 66.2602 5.17377) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.28482 5.65605 5.17377 Created 658 atoms create_atoms CPU = 0.00052619 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.28482 5.65605 5.17377 Created 658 atoms create_atoms CPU = 0.000429153 secs 658 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 = 7 37 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 12 atoms, new total = 1304 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 = 7 37 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) = 5.113 | 5.113 | 5.113 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5044.0734 0 -5044.0734 1161.9042 476 0 -5119.8465 0 -5119.8465 -70723.374 Loop time of 3.84189 on 1 procs for 476 steps with 1304 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 = -5044.07342127 -5119.84151575 -5119.84647346 Force two-norm initial, final = 30.8186 0.194611 Force max component initial, final = 9.52535 0.0256481 Final line search alpha, max atom move = 0.742408 0.0190414 Iterations, force evaluations = 476 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.727 | 3.727 | 3.727 | 0.0 | 97.01 Neigh | 0.039517 | 0.039517 | 0.039517 | 0.0 | 1.03 Comm | 0.047174 | 0.047174 | 0.047174 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02819 | | | 0.73 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7751 ave 7751 max 7751 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: 177036 ave 177036 max 177036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177036 Ave neighs/atom = 135.764 Neighbor list builds = 8 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 : 476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.114 | 5.114 | 5.114 Mbytes Step Temp E_pair E_mol TotEng Press Volume 476 0 -5119.8465 0 -5119.8465 -70723.374 16061.019 507 0 -5141.1959 0 -5141.1959 -3429.5397 15262.015 Loop time of 0.120161 on 1 procs for 31 steps with 1304 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5119.84647346 -5141.19133811 -5141.19590175 Force two-norm initial, final = 1119.55 6.06191 Force max component initial, final = 807.232 3.36518 Final line search alpha, max atom move = 0.000101383 0.000341171 Iterations, force evaluations = 31 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11436 | 0.11436 | 0.11436 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013182 | 0.0013182 | 0.0013182 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004481 | | | 3.73 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7755 ave 7755 max 7755 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: 177160 ave 177160 max 177160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177160 Ave neighs/atom = 135.859 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 = 7 37 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) = 5.251 | 5.251 | 5.251 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5141.1959 0 -5141.1959 -3429.5397 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7995 ave 7995 max 7995 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: 185780 ave 185780 max 185780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185780 Ave neighs/atom = 142.469 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) = 5.251 | 5.251 | 5.251 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 -5141.1959 -5141.1959 22.954908 132.52038 5.0171103 -3429.5397 -3429.5397 -346.17723 -9758.523 -183.91876 2.3443586 3552.3103 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7995 ave 7995 max 7995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92890 ave 92890 max 92890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185780 ave 185780 max 185780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185780 Ave neighs/atom = 142.469 Neighbor list builds = 0 Dangerous builds = 0 1304 -5141.19590175417 eV 2.34435855505335 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04