LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -80.3002 0) to (80.2961 80.3002 4.04526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70632 5.70632 4.04526 Created 1578 atoms create_atoms CPU = 0.000501156 secs 1578 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70632 5.70632 4.04526 Created 1578 atoms create_atoms CPU = 0.00039506 secs 1578 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 19 38 1 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 3120 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 19 38 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 10.54 | 10.54 | 10.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10601.995 0 -10601.995 -1425.0619 337 0 -10624.251 0 -10624.251 -4834.3713 Loop time of 7.48558 on 1 procs for 337 steps with 3120 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 = -10601.9947572 -10624.250973 -10624.250973 Force two-norm initial, final = 16.9959 1.1153e-05 Force max component initial, final = 4.65071 1.86567e-06 Final line search alpha, max atom move = 1 1.86567e-06 Iterations, force evaluations = 337 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3379 | 7.3379 | 7.3379 | 0.0 | 98.03 Neigh | 0.03652 | 0.03652 | 0.03652 | 0.0 | 0.49 Comm | 0.065693 | 0.065693 | 0.065693 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04545 | | | 0.61 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17739 ave 17739 max 17739 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: 440748 ave 440748 max 440748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440748 Ave neighs/atom = 141.265 Neighbor list builds = 3 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 : 337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.55 | 10.55 | 10.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 337 0 -10624.251 0 -10624.251 -4834.3713 52165.977 1337 0 -10624.591 0 -10624.591 -1317.7306 51933.077 Loop time of 23.5457 on 1 procs for 1000 steps with 3120 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -10624.250973 -10624.5906515 -10624.5906515 Force two-norm initial, final = 185.619 0.00244529 Force max component initial, final = 156.641 0.00189681 Final line search alpha, max atom move = 1 0.00189681 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.691 | 22.691 | 22.691 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18336 | 0.18336 | 0.18336 | 0.0 | 0.78 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.671 | | | 2.85 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17730 ave 17730 max 17730 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: 440288 ave 440288 max 440288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440288 Ave neighs/atom = 141.118 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 19 38 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 10.06 | 10.06 | 10.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10624.591 0 -10624.591 -1317.7306 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3120 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17730 ave 17730 max 17730 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: 440848 ave 440848 max 440848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440848 Ave neighs/atom = 141.297 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.06 | 10.06 | 10.06 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 -10624.591 -10624.591 80.25377 160.60032 4.0293242 -1317.7306 -1317.7306 -0.058487224 -3953.1805 0.047291908 2.4566089 693.26352 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3120 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17730 ave 17730 max 17730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 220424 ave 220424 max 220424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440848 ave 440848 max 440848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440848 Ave neighs/atom = 141.297 Neighbor list builds = 0 Dangerous builds = 0 3120 -10624.5906514979 eV 2.45660887985409 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:31