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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -37.3118 0) to (32.3098 37.3118 6.33648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7992 5.73972 6.33648 Created 628 atoms create_atoms CPU = 0.000396967 secs 628 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7992 5.73972 6.33648 Created 629 atoms create_atoms CPU = 0.000277996 secs 629 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 = 9 21 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 29 atoms, new total = 1228 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 = 9 21 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) = 5.055 | 5.055 | 5.055 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4858.9811 0 -4858.9811 -2185.8688 603 0 -4946.0137 0 -4946.0137 -67728.514 Loop time of 4.25911 on 1 procs for 603 steps with 1228 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 = -4858.98107228 -4946.00898811 -4946.01370225 Force two-norm initial, final = 23.9647 0.213899 Force max component initial, final = 5.80213 0.0546933 Final line search alpha, max atom move = 0.648663 0.0354775 Iterations, force evaluations = 603 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1464 | 4.1464 | 4.1464 | 0.0 | 97.35 Neigh | 0.034913 | 0.034913 | 0.034913 | 0.0 | 0.82 Comm | 0.04552 | 0.04552 | 0.04552 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03226 | | | 0.76 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5829 ave 5829 max 5829 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: 164558 ave 164558 max 164558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164558 Ave neighs/atom = 134.005 Neighbor list builds = 8 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 : 603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.055 | 5.055 | 5.055 Mbytes Step Temp E_pair E_mol TotEng Press Volume 603 0 -4946.0137 0 -4946.0137 -67728.514 15277.728 656 0 -4966.5012 0 -4966.5012 -8594.3234 14598.1 Loop time of 0.245915 on 1 procs for 53 steps with 1228 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4946.01370225 -4966.49651406 -4966.50119464 Force two-norm initial, final = 996.406 15.6762 Force max component initial, final = 893.251 13.3188 Final line search alpha, max atom move = 0.000441718 0.00588318 Iterations, force evaluations = 53 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23209 | 0.23209 | 0.23209 | 0.0 | 94.38 Neigh | 0.00369 | 0.00369 | 0.00369 | 0.0 | 1.50 Comm | 0.0022531 | 0.0022531 | 0.0022531 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007883 | | | 3.21 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5928 ave 5928 max 5928 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: 172102 ave 172102 max 172102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172102 Ave neighs/atom = 140.148 Neighbor list builds = 1 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 = 9 21 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) = 5.194 | 5.194 | 5.194 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4966.5012 0 -4966.5012 -8594.3234 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1228 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: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5943 ave 5943 max 5943 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: 172410 ave 172410 max 172410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172410 Ave neighs/atom = 140.399 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) = 5.194 | 5.194 | 5.194 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 -4966.5012 -4966.5012 30.940094 74.623643 6.3226372 -8594.3234 -8594.3234 -687.76899 -23636.619 -1458.5825 2.1662907 3406.3533 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1228 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: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5943 ave 5943 max 5943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86205 ave 86205 max 86205 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172410 ave 172410 max 172410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172410 Ave neighs/atom = 140.399 Neighbor list builds = 0 Dangerous builds = 0 1228 -4966.50119463967 eV 2.16629065874177 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04