LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -68.9043 0) to (34.4501 68.9043 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.19112 5.19112 4.03208 Created 585 atoms create_atoms CPU = 0.000488043 secs 585 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.19112 5.19112 4.03208 Created 585 atoms create_atoms CPU = 0.000325918 secs 585 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 10 37 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 1157 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 10 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.044 | 5.044 | 5.044 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3865.6729 0 -3865.6729 954.72077 67 0 -3878.5485 0 -3878.5485 -4053.0205 Loop time of 0.656853 on 1 procs for 67 steps with 1157 atoms 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3865.67290029 -3878.54472388 -3878.54847154 Force two-norm initial, final = 20.5802 0.17392 Force max component initial, final = 5.38766 0.0315549 Final line search alpha, max atom move = 1 0.0315549 Iterations, force evaluations = 67 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64494 | 0.64494 | 0.64494 | 0.0 | 98.19 Neigh | 0.003716 | 0.003716 | 0.003716 | 0.0 | 0.57 Comm | 0.0052595 | 0.0052595 | 0.0052595 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002934 | | | 0.45 Nlocal: 1157 ave 1157 max 1157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 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: 132124 ave 132124 max 132124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132124 Ave neighs/atom = 114.195 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.044 | 5.044 | 5.044 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -3878.5485 0 -3878.5485 -4053.0205 19142.408 70 0 -3878.6201 0 -3878.6201 -1148.9524 19073.009 Loop time of 0.025172 on 1 procs for 3 steps with 1157 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 = -3878.54847154 -3878.62010969 -3878.62014314 Force two-norm initial, final = 55.5722 0.177081 Force max component initial, final = 40.9609 0.0373157 Final line search alpha, max atom move = 0.00219466 8.18954e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024144 | 0.024144 | 0.024144 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007946 | | | 3.16 Nlocal: 1157 ave 1157 max 1157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8063 ave 8063 max 8063 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: 133092 ave 133092 max 133092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133092 Ave neighs/atom = 115.032 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 10 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.182 | 5.182 | 5.182 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3878.6201 0 -3878.6201 -1148.9524 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1157 atoms 209.7% 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: 1157 ave 1157 max 1157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8063 ave 8063 max 8063 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: 138708 ave 138708 max 138708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138708 Ave neighs/atom = 119.886 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) = 5.182 | 5.182 | 5.182 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 -3878.6201 -3878.6201 34.38202 137.80858 4.0254234 -1148.9524 -1148.9524 2.1572246 -3445.8849 -3.1294314 2.5676165 588.56974 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1157 atoms 209.7% 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: 1157 ave 1157 max 1157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8063 ave 8063 max 8063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69354 ave 69354 max 69354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138708 ave 138708 max 138708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138708 Ave neighs/atom = 119.886 Neighbor list builds = 0 Dangerous builds = 0 1157 -3878.62014313762 eV 2.56761648013246 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:00