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 = 3.15014 3.15014 3.15014 Created orthogonal box = (0 -37.2761 0) to (45.6498 37.2761 7.71623) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.21712 4.79223 5.14415 Created 841 atoms create_atoms CPU = 0.000313997 secs 841 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.21712 4.79223 5.14415 Created 841 atoms create_atoms CPU = 0.000221014 secs 841 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 12 19 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 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 1669 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 5.537 | 5.537 | 5.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10961.401 0 -10961.401 42412.755 125 0 -11273.563 0 -11273.563 4586.0619 Loop time of 1.11563 on 1 procs for 125 steps with 1669 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10961.4014445 -11273.5558293 -11273.5628759 Force two-norm initial, final = 270.871 0.302947 Force max component initial, final = 49.8901 0.100564 Final line search alpha, max atom move = 0.728987 0.0733101 Iterations, force evaluations = 125 227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 97.84 Neigh | 0.0068221 | 0.0068221 | 0.0068221 | 0.0 | 0.61 Comm | 0.0087643 | 0.0087643 | 0.0087643 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008542 | | | 0.77 Nlocal: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6572 ave 6572 max 6572 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: 229722 ave 229722 max 229722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229722 Ave neighs/atom = 137.641 Neighbor list builds = 1 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 : 125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.539 | 5.539 | 5.539 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125 0 -11273.563 0 -11273.563 4586.0619 26260.612 127 0 -11273.605 0 -11273.605 1310.5705 26294.697 Loop time of 0.0267961 on 1 procs for 2 steps with 1669 atoms 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11273.5628759 -11273.6044152 -11273.605253 Force two-norm initial, final = 88.6803 0.32412 Force max component initial, final = 71.0486 0.100566 Final line search alpha, max atom move = 0.000167539 1.68486e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025865 | 0.025865 | 0.025865 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007071 | | | 2.64 Nlocal: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6976 ave 6976 max 6976 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: 229362 ave 229362 max 229362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229362 Ave neighs/atom = 137.425 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 5.677 | 5.677 | 5.677 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11273.605 0 -11273.605 1310.5705 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1669 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: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6976 ave 6976 max 6976 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: 229278 ave 229278 max 229278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229278 Ave neighs/atom = 137.374 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) = 5.677 | 5.677 | 5.677 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 -11273.605 -11273.605 45.668339 74.552178 7.723117 1310.5705 1310.5705 -3.0462294 3938.2765 -3.5187362 2.4032112 2089.1222 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1669 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: 1669 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6976 ave 6976 max 6976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114639 ave 114639 max 114639 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229278 ave 229278 max 229278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229278 Ave neighs/atom = 137.374 Neighbor list builds = 0 Dangerous builds = 0 1669 -11273.6052529967 eV 2.40321117992256 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01