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 -57.6157 0) to (35.28 57.6157 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69032 5.57536 5.97409 Created 1494 atoms create_atoms CPU = 0.000705004 secs 1494 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69032 5.57536 5.97409 Created 1494 atoms create_atoms CPU = 0.000579834 secs 1494 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 = 10 32 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2940 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 = 10 32 3 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) = 6.118 | 6.118 | 6.118 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11687.447 0 -11687.447 -3190.1711 812 0 -11881.319 0 -11881.319 -65805.804 Loop time of 14.835 on 1 procs for 812 steps with 2940 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 = -11687.4468219 -11881.3076778 -11881.318592 Force two-norm initial, final = 28.0105 0.325215 Force max component initial, final = 5.47449 0.0267069 Final line search alpha, max atom move = 0.795337 0.021241 Iterations, force evaluations = 812 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.414 | 14.414 | 14.414 | 0.0 | 97.16 Neigh | 0.22031 | 0.22031 | 0.22031 | 0.0 | 1.49 Comm | 0.097513 | 0.097513 | 0.097513 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.103 | | | 0.69 Nlocal: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9284 ave 9284 max 9284 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: 403884 ave 403884 max 403884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403884 Ave neighs/atom = 137.376 Neighbor list builds = 18 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 : 812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.501 | 6.501 | 6.501 Mbytes Step Temp E_pair E_mol TotEng Press Volume 812 0 -11881.319 0 -11881.319 -65805.804 36430.246 859 0 -11928.665 0 -11928.665 -24537.373 35451.315 Loop time of 0.46484 on 1 procs for 47 steps with 2940 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11881.318592 -11928.6570618 -11928.6647741 Force two-norm initial, final = 2155.14 7.42115 Force max component initial, final = 2149.75 2.03789 Final line search alpha, max atom move = 7.12084e-05 0.000145115 Iterations, force evaluations = 47 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43624 | 0.43624 | 0.43624 | 0.0 | 93.85 Neigh | 0.012354 | 0.012354 | 0.012354 | 0.0 | 2.66 Comm | 0.0029185 | 0.0029185 | 0.0029185 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01333 | | | 2.87 Nlocal: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9404 ave 9404 max 9404 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: 408732 ave 408732 max 408732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408732 Ave neighs/atom = 139.024 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 = 10 32 3 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) = 6.639 | 6.639 | 6.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11928.665 0 -11928.665 -24537.373 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2940 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: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 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: 412532 ave 412532 max 412532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412532 Ave neighs/atom = 140.317 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) = 6.639 | 6.639 | 6.639 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 -11928.665 -11928.665 33.673868 115.23134 9.1362661 -24537.373 -24537.373 72.496905 -73590.717 -93.89975 2.3174677 4612.4162 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2940 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: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206266 ave 206266 max 206266 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 412532 ave 412532 max 412532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412532 Ave neighs/atom = 140.317 Neighbor list builds = 0 Dangerous builds = 0 2940 -11928.6647741395 eV 2.31746767796231 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15