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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -65.643 0) to (23.2069 65.643 5.71314) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.32915 4.97265 5.71314 Created 530 atoms create_atoms CPU = 0.000369072 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.32915 4.97265 5.71314 Created 530 atoms create_atoms CPU = 0.000231981 secs 530 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 4 23 1 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1052 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 4 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.321 | 6.321 | 6.321 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2984.7402 0 -2984.7402 7703.2609 54 0 -3025.9191 0 -3025.9191 -769.35203 Loop time of 1.05342 on 1 procs for 54 steps with 1052 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2984.74019198 -3025.91645644 -3025.91906677 Force two-norm initial, final = 36.7947 0.167984 Force max component initial, final = 9.58809 0.0162018 Final line search alpha, max atom move = 1 0.0162018 Iterations, force evaluations = 54 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0436 | 1.0436 | 1.0436 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067925 | 0.0067925 | 0.0067925 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002995 | | | 0.28 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11438 ave 11438 max 11438 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: 447240 ave 447240 max 447240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447240 Ave neighs/atom = 425.133 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.321 | 6.321 | 6.321 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -3025.9191 0 -3025.9191 -769.35203 17406.432 56 0 -3025.9272 0 -3025.9272 -980.73251 17411.278 Loop time of 0.0527821 on 1 procs for 2 steps with 1052 atoms 113.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.91906677 -3025.9272108 -3025.92723593 Force two-norm initial, final = 15.4882 0.174173 Force max component initial, final = 13.2248 0.0283793 Final line search alpha, max atom move = 0.00124251 3.52615e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051547 | 0.051547 | 0.051547 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009139 | | | 1.73 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11388 ave 11388 max 11388 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: 415484 ave 415484 max 415484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415484 Ave neighs/atom = 394.947 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 4 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.458 | 6.458 | 6.458 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3025.9272 0 -3025.9272 -980.73251 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11388 ave 11388 max 11388 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: 414600 ave 414600 max 414600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414600 Ave neighs/atom = 394.106 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) = 6.458 | 6.458 | 6.458 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 -3025.9272 -3025.9272 23.227152 131.28599 5.7097397 -980.73251 -980.73251 0.96493782 -2945.7724 2.6098925 2.6347363 306.22607 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1052 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 | | 1.907e-06 | | |100.00 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11388 ave 11388 max 11388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207300 ave 207300 max 207300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 414600 ave 414600 max 414600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414600 Ave neighs/atom = 394.106 Neighbor list builds = 0 Dangerous builds = 0 1052 -3025.9272359254 eV 2.63473630136227 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01