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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -66.2595 0) to (23.425 66.2595 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.28475 5.65598 5.17371 Created 658 atoms create_atoms CPU = 0.000561953 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.28475 5.65598 5.17371 Created 658 atoms create_atoms CPU = 0.000455856 secs 658 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 = 7 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1302 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 = 7 37 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) = 5.113 | 5.113 | 5.113 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5182.4603 0 -5182.4603 -744.1235 584 0 -5257.0249 0 -5257.0249 -69243.232 Loop time of 4.85115 on 1 procs for 584 steps with 1302 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5182.46031643 -5257.02041049 -5257.02494331 Force two-norm initial, final = 22.2227 0.217154 Force max component initial, final = 8.51641 0.025193 Final line search alpha, max atom move = 1 0.025193 Iterations, force evaluations = 584 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7049 | 4.7049 | 4.7049 | 0.0 | 96.98 Neigh | 0.044464 | 0.044464 | 0.044464 | 0.0 | 0.92 Comm | 0.06396 | 0.06396 | 0.06396 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03786 | | | 0.78 Nlocal: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7737 ave 7737 max 7737 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: 176756 ave 176756 max 176756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176756 Ave neighs/atom = 135.757 Neighbor list builds = 9 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 : 584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.114 | 5.114 | 5.114 Mbytes Step Temp E_pair E_mol TotEng Press Volume 584 0 -5257.0249 0 -5257.0249 -69243.232 16060.492 615 0 -5278.1584 0 -5278.1584 -1900.0227 15269.394 Loop time of 0.161323 on 1 procs for 31 steps with 1302 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5257.02494331 -5278.15599962 -5278.15835636 Force two-norm initial, final = 1110.7 5.88565 Force max component initial, final = 798.35 2.93986 Final line search alpha, max atom move = 0.000109727 0.000322581 Iterations, force evaluations = 31 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15388 | 0.15388 | 0.15388 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005831 | | | 3.61 Nlocal: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7655 ave 7655 max 7655 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: 176396 ave 176396 max 176396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176396 Ave neighs/atom = 135.481 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 37 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) = 5.251 | 5.251 | 5.251 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5278.1584 0 -5278.1584 -1900.0227 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1302 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: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7948 ave 7948 max 7948 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: 184800 ave 184800 max 184800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184800 Ave neighs/atom = 141.935 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) = 5.251 | 5.251 | 5.251 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 -5278.1584 -5278.1584 22.959241 132.51893 5.0186437 -1900.0227 -1900.0227 -250.94389 -5149.8982 -299.22592 2.3343517 3461.6158 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1302 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: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7948 ave 7948 max 7948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92400 ave 92400 max 92400 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184800 ave 184800 max 184800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184800 Ave neighs/atom = 141.935 Neighbor list builds = 0 Dangerous builds = 0 1302 -5278.15835636138 eV 2.33435166566622 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05