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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -29.7867 0) to (7.02011 29.7867 4.05306) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.68007 4.96397 4.05306 Created 74 atoms create_atoms CPU = 0.000138998 secs 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.68007 4.96397 4.05306 Created 74 atoms create_atoms CPU = 4.60148e-05 secs 74 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 2 16 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 144 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 2 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.412 | 4.412 | 4.412 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -587.40363 0 -587.40363 63848.577 14 0 -612.66236 0 -612.66236 13968.843 Loop time of 0.0110679 on 1 procs for 14 steps with 144 atoms 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -587.40362665 -612.662249834 -612.662361527 Force two-norm initial, final = 92.5894 0.0327615 Force max component initial, final = 33.1266 0.007938 Final line search alpha, max atom move = 1 0.007938 Iterations, force evaluations = 14 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010653 | 0.010653 | 0.010653 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001178 | | | 1.06 Nlocal: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2437 ave 2437 max 2437 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: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 166.333 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.412 | 4.412 | 4.412 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -612.66236 0 -612.66236 13968.843 1695.0371 17 0 -612.68316 0 -612.68316 6765.7273 1702.5261 Loop time of 0.00217295 on 1 procs for 3 steps with 144 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -612.662361527 -612.682978645 -612.683158114 Force two-norm initial, final = 13.387 0.0544476 Force max component initial, final = 9.46598 0.0195054 Final line search alpha, max atom move = 0.00114638 2.23605e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0019929 | 0.0019929 | 0.0019929 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 2.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001261 | | | 5.80 Nlocal: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2437 ave 2437 max 2437 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: 23824 ave 23824 max 23824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23824 Ave neighs/atom = 165.444 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 2 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.55 | 4.55 | 4.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -612.68316 0 -612.68316 6765.7273 Loop time of 1.19209e-06 on 1 procs for 0 steps with 144 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: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2437 ave 2437 max 2437 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: 23776 ave 23776 max 23776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23776 Ave neighs/atom = 165.111 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) = 4.55 | 4.55 | 4.55 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 -612.68316 -612.68316 7.0356013 59.573343 4.0620063 6765.7273 6765.7273 -6.2008318 20309.584 -6.2008318 2.2875956 119.51253 Loop time of 9.53674e-07 on 1 procs for 0 steps with 144 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: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2437 ave 2437 max 2437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11888 ave 11888 max 11888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23776 ave 23776 max 23776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23776 Ave neighs/atom = 165.111 Neighbor list builds = 0 Dangerous builds = 0 144 -612.683123781389 eV 2.28759557770012 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00