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 = 4.03207 4.03207 4.03207 Created orthogonal box = (0 -43.0548 0) to (24.8554 43.0548 6.98376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.54089 6.04221 6.98376 Created 458 atoms create_atoms CPU = 0.000319004 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.54089 6.04221 6.98376 Created 458 atoms create_atoms CPU = 0.000216007 secs 458 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 7 23 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 900 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 7 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 4.984 | 4.984 | 4.984 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2997.0835 0 -2997.0835 2020.3987 42 0 -3013.6017 0 -3013.6017 -5169.3482 Loop time of 0.175247 on 1 procs for 42 steps with 900 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2997.08345595 -3013.59895594 -3013.6017153 Force two-norm initial, final = 23.5218 0.134181 Force max component initial, final = 6.34872 0.0310593 Final line search alpha, max atom move = 1 0.0310593 Iterations, force evaluations = 42 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16746 | 0.16746 | 0.16746 | 0.0 | 95.55 Neigh | 0.003406 | 0.003406 | 0.003406 | 0.0 | 1.94 Comm | 0.0024636 | 0.0024636 | 0.0024636 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001922 | | | 1.10 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 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: 117192 ave 117192 max 117192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117192 Ave neighs/atom = 130.213 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.984 | 4.984 | 4.984 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -3013.6017 0 -3013.6017 -5169.3482 14947.233 46 0 -3013.7278 0 -3013.7278 -809.77985 14865.681 Loop time of 0.014889 on 1 procs for 4 steps with 900 atoms 134.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.6017153 -3013.72737035 -3013.72777908 Force two-norm initial, final = 64.9983 1.36247 Force max component initial, final = 50.3789 1.30048 Final line search alpha, max atom move = 0.000377214 0.00049056 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014133 | 0.014133 | 0.014133 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005896 | | | 3.96 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 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: 117412 ave 117412 max 117412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117412 Ave neighs/atom = 130.458 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 7 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.122 | 5.122 | 5.122 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3013.7278 0 -3013.7278 -809.77985 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 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: 117556 ave 117556 max 117556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117556 Ave neighs/atom = 130.618 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) = 5.122 | 5.122 | 5.122 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 -3013.7278 -3013.7278 24.801171 86.10959 6.9608312 -809.77985 -809.77985 139.85632 -2609.1022 39.906338 2.6309072 722.23425 Loop time of 1.90735e-06 on 1 procs for 0 steps with 900 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 | | 1.907e-06 | | |100.00 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58778 ave 58778 max 58778 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117556 ave 117556 max 117556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117556 Ave neighs/atom = 130.618 Neighbor list builds = 0 Dangerous builds = 0 900 -3013.72777908086 eV 2.63090721226692 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00