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 -62.9445 0) to (31.4704 62.9445 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10332 5.10332 3.65836 Created 594 atoms create_atoms CPU = 0.000320911 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10332 5.10332 3.65836 Created 594 atoms create_atoms CPU = 0.000191927 secs 594 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 = 9 35 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 5 atoms, new total = 1183 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 = 9 35 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) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4678.2026 0 -4678.2026 12614.607 181 0 -4731.9401 0 -4731.9401 -3134.9119 Loop time of 1.17326 on 1 procs for 181 steps with 1183 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4678.20264839 -4731.93573527 -4731.94010035 Force two-norm initial, final = 41.6792 0.251154 Force max component initial, final = 10.969 0.114185 Final line search alpha, max atom move = 1 0.114185 Iterations, force evaluations = 181 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1372 | 1.1372 | 1.1372 | 0.0 | 96.93 Neigh | 0.011145 | 0.011145 | 0.011145 | 0.0 | 0.95 Comm | 0.01592 | 0.01592 | 0.01592 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008996 | | | 0.77 Nlocal: 1183 ave 1183 max 1183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8572 ave 8572 max 8572 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: 162952 ave 162952 max 162952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162952 Ave neighs/atom = 137.745 Neighbor list builds = 3 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 : 181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181 0 -4731.9401 0 -4731.9401 -3134.9119 14493.657 229 0 -4744.1175 0 -4744.1175 -14209.124 14649.913 Loop time of 0.206037 on 1 procs for 48 steps with 1183 atoms 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4731.94010035 -4744.11625797 -4744.11752367 Force two-norm initial, final = 468.304 3.96954 Force max component initial, final = 417.191 2.52587 Final line search alpha, max atom move = 0.000212009 0.000535508 Iterations, force evaluations = 48 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19522 | 0.19522 | 0.19522 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023568 | 0.0023568 | 0.0023568 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008459 | | | 4.11 Nlocal: 1183 ave 1183 max 1183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8517 ave 8517 max 8517 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: 163970 ave 163970 max 163970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163970 Ave neighs/atom = 138.605 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 = 9 35 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) = 5.195 | 5.195 | 5.195 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4744.1175 0 -4744.1175 -14209.124 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1183 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: 1183 ave 1183 max 1183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8617 ave 8617 max 8617 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: 164706 ave 164706 max 164706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164706 Ave neighs/atom = 139.227 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) = 5.195 | 5.195 | 5.195 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 -4744.1175 -4744.1175 30.5774 125.88909 3.8058037 -14209.124 -14209.124 -268.40051 -42209.48 -149.49253 2.2593032 577.56234 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1183 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: 1183 ave 1183 max 1183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8617 ave 8617 max 8617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82353 ave 82353 max 82353 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164706 ave 164706 max 164706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164706 Ave neighs/atom = 139.227 Neighbor list builds = 0 Dangerous builds = 0 1183 -4744.11752367428 eV 2.25930315587157 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01