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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -74.3687 0) to (37.1823 74.3687 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68671 5.68671 4.03299 Created 682 atoms create_atoms CPU = 0.000258207 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68671 5.68671 4.03299 Created 682 atoms create_atoms CPU = 0.000139952 secs 682 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 22 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1360 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 12.25 | 12.25 | 12.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3906.203 0 -3906.203 8721.1845 43 0 -3967.248 0 -3967.248 900.01661 Loop time of 1.3172 on 1 procs for 43 steps with 1360 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3906.20302403 -3967.2441738 -3967.24804471 Force two-norm initial, final = 40.1134 0.196402 Force max component initial, final = 9.29917 0.024332 Final line search alpha, max atom move = 1 0.024332 Iterations, force evaluations = 43 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2924 | 1.2924 | 1.2924 | 0.0 | 98.12 Neigh | 0.01289 | 0.01289 | 0.01289 | 0.0 | 0.98 Comm | 0.0092244 | 0.0092244 | 0.0092244 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002654 | | | 0.20 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21000 ave 21000 max 21000 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: 910192 ave 910192 max 910192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 910192 Ave neighs/atom = 669.259 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.25 | 12.25 | 12.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -3967.248 0 -3967.248 900.01661 22304.034 47 0 -3967.3118 0 -3967.3118 -479.53937 22344.661 Loop time of 0.109076 on 1 procs for 4 steps with 1360 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3967.24804471 -3967.30906048 -3967.31177687 Force two-norm initial, final = 30.8554 2.23902 Force max component initial, final = 30.2191 1.98718 Final line search alpha, max atom move = 0.0001798 0.000357295 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10713 | 0.10713 | 0.10713 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001334 | | | 1.22 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21128 ave 21128 max 21128 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: 907416 ave 907416 max 907416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 907416 Ave neighs/atom = 667.218 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 11.77 | 11.77 | 11.77 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3967.3118 0 -3967.3118 -479.53937 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21192 ave 21192 max 21192 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: 906088 ave 906088 max 906088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 906088 Ave neighs/atom = 666.241 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) = 11.77 | 11.77 | 11.77 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 -3967.3118 -3967.3118 37.109922 148.73733 4.0482167 -479.53937 -479.53937 -142.20927 -1223.889 -72.5198 2.5422496 168.01112 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21192 ave 21192 max 21192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 453044 ave 453044 max 453044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 906088 ave 906088 max 906088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 906088 Ave neighs/atom = 666.241 Neighbor list builds = 0 Dangerous builds = 0 1360 -3967.31177687312 eV 2.54224955440819 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01