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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -40.7849 0) to (28.8372 40.7849 4.03802) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.52349 3.59841 4.03802 Created 409 atoms create_atoms CPU = 0.000337124 secs 409 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.52349 3.59841 4.03802 Created 409 atoms create_atoms CPU = 0.000183105 secs 409 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 811 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.944 | 4.944 | 4.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3211.3416 0 -3211.3416 11981.42 17 0 -3237.4113 0 -3237.4113 -2283.4813 Loop time of 0.0767179 on 1 procs for 17 steps with 811 atoms 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3211.34163556 -3237.40921741 -3237.4112725 Force two-norm initial, final = 46.2033 0.17121 Force max component initial, final = 12.9352 0.0738537 Final line search alpha, max atom move = 1 0.0738537 Iterations, force evaluations = 17 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075161 | 0.075161 | 0.075161 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006373 | | | 0.83 Nlocal: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5641 ave 5641 max 5641 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: 109744 ave 109744 max 109744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109744 Ave neighs/atom = 135.319 Neighbor list builds = 0 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.946 | 4.946 | 4.946 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -3237.4113 0 -3237.4113 -2283.4813 9498.4258 19 0 -3237.4208 0 -3237.4208 -133.96791 9486.6818 Loop time of 0.0159531 on 1 procs for 2 steps with 811 atoms 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3237.4112725 -3237.42068492 -3237.42082617 Force two-norm initial, final = 20.489 0.168313 Force max component initial, final = 17.4021 0.0672829 Final line search alpha, max atom move = 0.00064301 4.32635e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015026 | 0.015026 | 0.015026 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007126 | | | 4.47 Nlocal: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5641 ave 5641 max 5641 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: 110350 ave 110350 max 110350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110350 Ave neighs/atom = 136.067 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.084 | 5.084 | 5.084 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3237.4208 0 -3237.4208 -133.96791 Loop time of 9.53674e-07 on 1 procs for 0 steps with 811 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: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5641 ave 5641 max 5641 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: 110364 ave 110364 max 110364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110364 Ave neighs/atom = 136.084 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) = 5.084 | 5.084 | 5.084 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 -3237.4208 -3237.4208 28.826598 81.569758 4.034519 -133.96791 -133.96791 -2.9497542 -399.88816 0.93418994 2.232505 429.3211 Loop time of 1.19209e-06 on 1 procs for 0 steps with 811 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 | | 1.192e-06 | | |100.00 Nlocal: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5641 ave 5641 max 5641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55182 ave 55182 max 55182 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110364 ave 110364 max 110364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110364 Ave neighs/atom = 136.084 Neighbor list builds = 0 Dangerous builds = 0 811 -3237.42082617276 eV 2.23250504720039 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00