LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -44.8154 0) to (22.4063 44.8154 2.86883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.04048 4.04048 2.86883 Created 245 atoms create_atoms CPU = 0.00045085 secs 245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.04048 4.04048 2.86883 Created 245 atoms create_atoms CPU = 0.000228882 secs 245 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 18 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 482 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 4.955 | 4.955 | 4.955 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1938.2086 0 -1938.2086 10480.963 76 0 -1983.7657 0 -1983.7657 -16364.338 Loop time of 0.732372 on 1 procs for 76 steps with 482 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 = -1938.20859226 -1983.76381463 -1983.76568427 Force two-norm initial, final = 88.3059 0.194234 Force max component initial, final = 42.6239 0.0414048 Final line search alpha, max atom move = 1 0.0414048 Iterations, force evaluations = 76 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71597 | 0.71597 | 0.71597 | 0.0 | 97.76 Neigh | 0.0048449 | 0.0048449 | 0.0048449 | 0.0 | 0.66 Comm | 0.0088439 | 0.0088439 | 0.0088439 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002715 | | | 0.37 Nlocal: 482 ave 482 max 482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9196 ave 9196 max 9196 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: 182224 ave 182224 max 182224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182224 Ave neighs/atom = 378.058 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.955 | 4.955 | 4.955 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -1983.7657 0 -1983.7657 -16364.338 5761.455 106 0 -1985.7207 0 -1985.7207 8599.7558 5671.3896 Loop time of 0.214578 on 1 procs for 30 steps with 482 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 = -1983.76568427 -1985.71930421 -1985.72073597 Force two-norm initial, final = 119.878 1.38191 Force max component initial, final = 119.545 0.519875 Final line search alpha, max atom move = 0.000425854 0.000221391 Iterations, force evaluations = 30 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20549 | 0.20549 | 0.20549 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002311 | 0.002311 | 0.002311 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006778 | | | 3.16 Nlocal: 482 ave 482 max 482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9178 ave 9178 max 9178 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: 182820 ave 182820 max 182820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182820 Ave neighs/atom = 379.295 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.092 | 5.092 | 5.092 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1985.7207 0 -1985.7207 8599.7558 Loop time of 1.19209e-06 on 1 procs for 0 steps with 482 atoms 251.7% 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: 482 ave 482 max 482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9122 ave 9122 max 9122 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: 182784 ave 182784 max 182784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182784 Ave neighs/atom = 379.22 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) = 5.092 | 5.092 | 5.092 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 -1985.7207 -1985.7207 22.731339 89.630859 2.7836005 8599.7558 8599.7558 -53.972424 25710.738 142.50234 2.345842 204.52273 Loop time of 1.90735e-06 on 1 procs for 0 steps with 482 atoms 157.3% 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: 482 ave 482 max 482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9122 ave 9122 max 9122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91392 ave 91392 max 91392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182784 ave 182784 max 182784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182784 Ave neighs/atom = 379.22 Neighbor list builds = 0 Dangerous builds = 0 482 -1985.72073597449 eV 2.34584202941216 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01