LAMMPS (19 Mar 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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -32.8539 0) to (16.4255 32.8539 2.81696) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.86483 3.86483 2.81696 Created 138 atoms create_atoms CPU = 0.000174999 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.86483 3.86483 2.81696 Created 138 atoms create_atoms CPU = 6.50883e-05 secs 138 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 ghost atom cutoff = 8 binsize = 4, bins = 5 17 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 268 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.44 | 4.44 | 4.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1054.1588 0 -1054.1588 -3807.9329 109 0 -1066.9486 0 -1066.9486 21849.77 Loop time of 0.251982 on 1 procs for 109 steps with 268 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 = -1054.15879553 -1066.94759812 -1066.94861839 Force two-norm initial, final = 11.8621 0.128716 Force max component initial, final = 3.17184 0.0208877 Final line search alpha, max atom move = 1 0.0208877 Iterations, force evaluations = 109 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2441 | 0.2441 | 0.2441 | 0.0 | 96.87 Neigh | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.53 Comm | 0.0048852 | 0.0048852 | 0.0048852 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001667 | | | 0.66 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4111 ave 4111 max 4111 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: 47568 ave 47568 max 47568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47568 Ave neighs/atom = 177.493 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.441 | 4.441 | 4.441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109 0 -1066.9486 0 -1066.9486 21849.77 3040.2977 180 0 -1072.4771 0 -1072.4771 20961.238 3048.733 Loop time of 0.12287 on 1 procs for 71 steps with 268 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 = -1066.94861839 -1072.4765268 -1072.47708401 Force two-norm initial, final = 134.231 2.3681 Force max component initial, final = 110.255 1.74988 Final line search alpha, max atom move = 0.000532203 0.000931291 Iterations, force evaluations = 71 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11503 | 0.11503 | 0.11503 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001941 | 0.001941 | 0.001941 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005897 | | | 4.80 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4107 ave 4107 max 4107 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: 47612 ave 47612 max 47612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47612 Ave neighs/atom = 177.657 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 ghost atom cutoff = 8 binsize = 4, bins = 5 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.579 | 4.579 | 4.579 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1072.4771 0 -1072.4771 20961.238 Loop time of 9.53674e-07 on 1 procs for 0 steps with 268 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4148 ave 4148 max 4148 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: 47674 ave 47674 max 47674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47674 Ave neighs/atom = 177.888 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) = 4.579 | 4.579 | 4.579 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 -1072.4771 -1072.4771 17.114622 65.707762 2.7110367 20961.238 20961.238 14.639105 63754.098 -885.02251 2.3255102 400.28875 Loop time of 2.14577e-06 on 1 procs for 0 steps with 268 atoms 93.2% 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: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4148 ave 4148 max 4148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23837 ave 23837 max 23837 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47674 ave 47674 max 47674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47674 Ave neighs/atom = 177.888 Neighbor list builds = 0 Dangerous builds = 0 268 -1072.47708401314 eV 2.32551021414356 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00