LAMMPS (24 Dec 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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -36.383266 0.0000000) to (31.505744 36.383266 6.1787847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6548771 5.5968768 6.1787847 Created 628 atoms create_atoms CPU = 0.001 seconds 628 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6548771 5.5968768 6.1787847 Created 629 atoms create_atoms CPU = 0.001 seconds 629 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 12 26 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 1227 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 12 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.580 | 4.580 | 4.580 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5104.4114 0 -5104.4114 1205.3699 144 0 -5169.9998 0 -5169.9998 31800.636 Loop time of 4.32552 on 1 procs for 144 steps with 1227 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 = -5104.41141787782 -5169.99613719812 -5169.99982251329 Force two-norm initial, final = 53.096667 0.54095734 Force max component initial, final = 15.329277 0.15465274 Final line search alpha, max atom move = 0.86129086 0.13320099 Iterations, force evaluations = 144 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3043 | 4.3043 | 4.3043 | 0.0 | 99.51 Neigh | 0.00599 | 0.00599 | 0.00599 | 0.0 | 0.14 Comm | 0.0072684 | 0.0072684 | 0.0072684 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007951 | | | 0.18 Nlocal: 1227.00 ave 1227 max 1227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4036.00 ave 4036 max 4036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72870.0 ave 72870 max 72870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72870 Ave neighs/atom = 59.388753 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.582 | 4.582 | 4.582 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144 0 -5169.9998 0 -5169.9998 31800.636 14165.258 154 0 -5171.9109 0 -5171.9109 274.65776 14324.197 Loop time of 0.174356 on 1 procs for 10 steps with 1227 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 = -5169.99982251329 -5171.90889223631 -5171.91085490356 Force two-norm initial, final = 440.07374 3.6034962 Force max component initial, final = 365.60080 2.1078053 Final line search alpha, max atom move = 0.00015743257 0.00033183721 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17288 | 0.17288 | 0.17288 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027 | 0.00027 | 0.00027 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001204 | | | 0.69 Nlocal: 1227.00 ave 1227 max 1227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4097.00 ave 4097 max 4097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73882.0 ave 73882 max 73882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73882 Ave neighs/atom = 60.213529 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 12 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.719 | 4.719 | 4.719 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5171.9109 0 -5171.9109 274.65776 Loop time of 3.90003e-06 on 1 procs for 0 steps with 1227 atoms 102.6% 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 | | 3.9e-06 | | |100.00 Nlocal: 1227.00 ave 1227 max 1227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4015.00 ave 4015 max 4015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71064.0 ave 71064 max 71064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71064 Ave neighs/atom = 57.916870 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) = 4.719 | 4.719 | 4.719 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 -5171.9109 -5171.9109 31.564259 72.766533 6.2365297 274.65776 274.65776 -227.68468 1289.6215 -237.96358 2.243239 1184.2151 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1227 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 1227.00 ave 1227 max 1227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4015.00 ave 4015 max 4015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35532.0 ave 35532 max 35532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71064.0 ave 71064 max 71064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71064 Ave neighs/atom = 57.916870 Neighbor list builds = 0 Dangerous builds = 0 1227 -5171.91085490356 eV 2.24323899510272 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04