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 = 2.86 2.86 2.86 Created orthogonal box = (0 -35.0305 0) to (4.95366 35.0305 4.04465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95366 4.67036 4.04465 Created 62 atoms create_atoms CPU = 0.000191927 secs 62 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95366 4.67036 4.04465 Created 62 atoms create_atoms CPU = 7.29561e-05 secs 62 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 2 20 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 116 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 2 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.412 | 4.412 | 4.412 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -489.60613 0 -489.60613 -16350.104 78 0 -508.85604 0 -508.85604 -16458.711 Loop time of 0.0588019 on 1 procs for 78 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -489.606132264 -508.85557331 -508.856042844 Force two-norm initial, final = 3.33465 0.0971378 Force max component initial, final = 0.942533 0.0237018 Final line search alpha, max atom move = 1 0.0237018 Iterations, force evaluations = 78 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055075 | 0.055075 | 0.055075 | 0.0 | 93.66 Neigh | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 1.61 Comm | 0.0020428 | 0.0020428 | 0.0020428 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007403 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2554 ave 2554 max 2554 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.412 | 4.412 | 4.412 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -508.85604 0 -508.85604 -16458.711 1403.7323 110 0 -509.77612 0 -509.77612 -5500.5931 1403.9079 Loop time of 0.0179579 on 1 procs for 32 steps with 116 atoms 111.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.856042844 -509.775953259 -509.776117366 Force two-norm initial, final = 73.7004 0.908341 Force max component initial, final = 66.202 0.811313 Final line search alpha, max atom move = 0.00545325 0.00442429 Iterations, force evaluations = 32 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015741 | 0.015741 | 0.015741 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001644 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2684 ave 2684 max 2684 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: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 2 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.546 | 4.546 | 4.546 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -509.77612 0 -509.77612 -5500.5931 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 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: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2124 ave 2124 max 2124 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: 14224 ave 14224 max 14224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14224 Ave neighs/atom = 122.621 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) = 4.546 | 4.546 | 4.546 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 -509.77612 -509.77612 4.8718946 70.061098 4.1130483 -5500.5931 -5500.5931 -133.86148 -17309.467 941.54935 2.4139528 849.29996 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 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: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2124 ave 2124 max 2124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14224 ave 14224 max 14224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14224 Ave neighs/atom = 122.621 Neighbor list builds = 0 Dangerous builds = 0 116 -509.776117365691 eV 2.41395281083859 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00