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 = 4.05001 4.05001 4.05001 Created orthogonal box = (0 -48.9405 0) to (59.9347 48.9405 9.92046) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74716 6.03326 6.61364 Created 1756 atoms create_atoms CPU = 0.000663042 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74716 6.03326 6.61364 Created 1756 atoms create_atoms CPU = 0.000555038 secs 1756 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 16 26 3 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 7.58441 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 56 atoms, new total = 3456 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58441 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) = 6.534 | 6.534 | 6.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11641.58 0 -11641.58 55.846011 60 0 -11684.208 0 -11684.208 -7418.6424 Loop time of 0.864917 on 1 procs for 60 steps with 3456 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11641.5797554 -11684.1964831 -11684.2077713 Force two-norm initial, final = 32.9826 0.259996 Force max component initial, final = 5.25025 0.0660236 Final line search alpha, max atom move = 1 0.0660236 Iterations, force evaluations = 60 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83688 | 0.83688 | 0.83688 | 0.0 | 96.76 Neigh | 0.013221 | 0.013221 | 0.013221 | 0.0 | 1.53 Comm | 0.0066066 | 0.0066066 | 0.0066066 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008208 | | | 0.95 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 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: 359814 ave 359814 max 359814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359814 Ave neighs/atom = 104.113 Neighbor list builds = 1 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.534 | 6.534 | 6.534 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -11684.208 0 -11684.208 -7418.6424 58198.046 66 0 -11685.444 0 -11685.444 -574.8829 57672.722 Loop time of 0.04706 on 1 procs for 6 steps with 3456 atoms 106.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11684.2077713 -11685.4342683 -11685.4440444 Force two-norm initial, final = 383.297 12.8916 Force max component initial, final = 298.344 12.83 Final line search alpha, max atom move = 3.63987e-05 0.000466994 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045013 | 0.045013 | 0.045013 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001676 | | | 3.56 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9357 ave 9357 max 9357 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: 358768 ave 358768 max 358768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358768 Ave neighs/atom = 103.81 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58441 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) = 6.672 | 6.672 | 6.672 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11685.444 0 -11685.444 -574.8829 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 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: 394408 ave 394408 max 394408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394408 Ave neighs/atom = 114.123 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) = 6.672 | 6.672 | 6.672 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 -11685.444 -11685.444 59.59284 97.881019 9.8873039 -574.8829 -574.8829 33.024791 -2112.9055 355.232 2.5633179 2147.5473 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197204 ave 197204 max 197204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 394408 ave 394408 max 394408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394408 Ave neighs/atom = 114.123 Neighbor list builds = 0 Dangerous builds = 0 3456 -11685.444044446 eV 2.56331791304804 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01