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 = 3.52 3.52 3.52 Created orthogonal box = (0 -42.6813 0) to (34.8462 42.6813 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.97803 4.93552 5.74814 Created 1184 atoms create_atoms CPU = 0.000570059 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.97803 4.93552 5.74814 Created 1184 atoms create_atoms CPU = 0.0004282 secs 1184 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 21 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 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 6.889 | 6.889 | 6.889 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10224.081 0 -10224.081 1068.4654 45 0 -10276.837 0 -10276.837 -11967.842 Loop time of 0.774713 on 1 procs for 45 steps with 2320 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 = -10224.0813337 -10276.8278877 -10276.8374155 Force two-norm initial, final = 63.853 0.347235 Force max component initial, final = 9.6172 0.0462194 Final line search alpha, max atom move = 1 0.0462194 Iterations, force evaluations = 45 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75578 | 0.75578 | 0.75578 | 0.0 | 97.56 Neigh | 0.0097501 | 0.0097501 | 0.0097501 | 0.0 | 1.26 Comm | 0.0048699 | 0.0048699 | 0.0048699 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004315 | | | 0.56 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9716 ave 9716 max 9716 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: 516288 ave 516288 max 516288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516288 Ave neighs/atom = 222.538 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.89 | 6.89 | 6.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -10276.837 0 -10276.837 -11967.842 25647.269 49 0 -10277.282 0 -10277.282 -2757.2903 25514.262 Loop time of 0.0541952 on 1 procs for 4 steps with 2320 atoms 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10276.8374155 -10277.2818916 -10277.2822552 Force two-norm initial, final = 241.416 0.406093 Force max component initial, final = 171.969 0.103687 Final line search alpha, max atom move = 0.000298117 3.09109e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052483 | 0.052483 | 0.052483 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00134 | | | 2.47 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9760 ave 9760 max 9760 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: 515824 ave 515824 max 515824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515824 Ave neighs/atom = 222.338 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 7.028 | 7.028 | 7.028 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10277.282 0 -10277.282 -2757.2903 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2320 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 | | 2.146e-06 | | |100.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9787 ave 9787 max 9787 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: 516208 ave 516208 max 516208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516208 Ave neighs/atom = 222.503 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) = 7.028 | 7.028 | 7.028 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 -10277.282 -10277.282 34.750009 85.362504 8.6012375 -2757.2903 -2757.2903 -3.6898378 -8261.6858 -6.4952218 2.2375521 1314.8157 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9787 ave 9787 max 9787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258104 ave 258104 max 258104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516208 ave 516208 max 516208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516208 Ave neighs/atom = 222.503 Neighbor list builds = 0 Dangerous builds = 0 2320 -10277.2822551508 eV 2.23755213443362 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01