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 -59.8937 0) to (42.3487 59.8937 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.32069 5.81023 5.17371 Created 1078 atoms create_atoms CPU = 0.000779867 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.32069 5.81023 5.17371 Created 1078 atoms create_atoms CPU = 0.000707865 secs 1078 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 = 12 33 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 44 atoms, new total = 2112 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 = 12 33 2 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) = 5.654 | 5.654 | 5.654 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8396.5566 0 -8396.5566 -4850.1468 1279 0 -8562.7423 0 -8562.7423 -82752.961 Loop time of 16.3801 on 1 procs for 1279 steps with 2112 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8396.55658766 -8562.73479335 -8562.74229857 Force two-norm initial, final = 10.2402 0.297872 Force max component initial, final = 1.48881 0.0479835 Final line search alpha, max atom move = 1 0.0479835 Iterations, force evaluations = 1279 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.927 | 15.927 | 15.927 | 0.0 | 97.23 Neigh | 0.16643 | 0.16643 | 0.16643 | 0.0 | 1.02 Comm | 0.17141 | 0.17141 | 0.17141 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1153 | | | 0.70 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10106 ave 10106 max 10106 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: 282544 ave 282544 max 282544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282544 Ave neighs/atom = 133.78 Neighbor list builds = 21 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 : 1279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.654 | 5.654 | 5.654 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1279 0 -8562.7423 0 -8562.7423 -82752.961 26245.383 1320 0 -8627.749 0 -8627.749 11022.535 24559.787 Loop time of 0.336205 on 1 procs for 41 steps with 2112 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8562.74229857 -8627.74454384 -8627.74896335 Force two-norm initial, final = 2523.02 6.59082 Force max component initial, final = 1894.72 3.05269 Final line search alpha, max atom move = 7.33138e-05 0.000223804 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31339 | 0.31339 | 0.31339 | 0.0 | 93.22 Neigh | 0.0089219 | 0.0089219 | 0.0089219 | 0.0 | 2.65 Comm | 0.0029023 | 0.0029023 | 0.0029023 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01099 | | | 3.27 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10582 ave 10582 max 10582 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: 298024 ave 298024 max 298024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298024 Ave neighs/atom = 141.11 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 = 12 33 2 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) = 6.173 | 6.173 | 6.173 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8627.749 0 -8627.749 11022.535 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10618 ave 10618 max 10618 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: 299844 ave 299844 max 299844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299844 Ave neighs/atom = 141.972 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) = 6.173 | 6.173 | 6.173 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 -8627.749 -8627.749 41.290195 119.78739 4.9655406 11022.535 11022.535 -194.16724 33336.031 -74.259006 2.2338413 5085.5113 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10618 ave 10618 max 10618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149922 ave 149922 max 149922 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 299844 ave 299844 max 299844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299844 Ave neighs/atom = 141.972 Neighbor list builds = 0 Dangerous builds = 0 2112 -8627.74896334821 eV 2.23384130206782 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16