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 = 3.52 3.52 3.52 Created orthogonal box = (0 -57.1968 0) to (20.2209 57.1968 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.51478 4.33282 4.97803 Created 529 atoms create_atoms CPU = 0.000408888 secs 529 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.51478 4.33282 4.97803 Created 529 atoms create_atoms CPU = 0.00032115 secs 529 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 6 34 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 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 1043 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 6 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4614.5204 0 -4614.5204 -1683.2733 154 0 -4628.1333 0 -4628.1333 -10584.378 Loop time of 0.913949 on 1 procs for 154 steps with 1043 atoms 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4614.52042821 -4628.12880472 -4628.13331345 Force two-norm initial, final = 14.6835 0.240477 Force max component initial, final = 3.762 0.0825738 Final line search alpha, max atom move = 0.969137 0.0800253 Iterations, force evaluations = 154 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8886 | 0.8886 | 0.8886 | 0.0 | 97.23 Neigh | 0.0067451 | 0.0067451 | 0.0067451 | 0.0 | 0.74 Comm | 0.011639 | 0.011639 | 0.011639 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006967 | | | 0.76 Nlocal: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 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: 138004 ave 138004 max 138004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138004 Ave neighs/atom = 132.314 Neighbor list builds = 2 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 : 154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.028 | 5.028 | 5.028 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154 0 -4628.1333 0 -4628.1333 -10584.378 11514.859 158 0 -4628.2928 0 -4628.2928 -2290.5341 11460.331 Loop time of 0.022491 on 1 procs for 4 steps with 1043 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 = -4628.13331345 -4628.29279071 -4628.29284667 Force two-norm initial, final = 94.1598 0.276174 Force max component initial, final = 71.4503 0.0902915 Final line search alpha, max atom move = 0.000946117 8.54263e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02141 | 0.02141 | 0.02141 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008254 | | | 3.67 Nlocal: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6254 ave 6254 max 6254 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: 137868 ave 137868 max 137868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137868 Ave neighs/atom = 132.184 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 6 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 5.166 | 5.166 | 5.166 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4628.2928 0 -4628.2928 -2290.5341 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1043 atoms 314.6% 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: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6276 ave 6276 max 6276 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: 137918 ave 137918 max 137918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137918 Ave neighs/atom = 132.232 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) = 5.166 | 5.166 | 5.166 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 -4628.2928 -4628.2928 20.16678 114.3935 4.9677444 -2290.5341 -2290.5341 1.6675023 -6864.53 -8.7399134 2.2264634 507.0825 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1043 atoms 104.9% 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: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6276 ave 6276 max 6276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68959 ave 68959 max 68959 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137918 ave 137918 max 137918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137918 Ave neighs/atom = 132.232 Neighbor list builds = 0 Dangerous builds = 0 1043 -4628.29284666994 eV 2.22646337613417 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01