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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -33.3014 0) to (11.7728 33.3014 4.03804) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.84763 4.89684 4.03804 Created 137 atoms create_atoms CPU = 0.00016284 secs 137 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.84763 4.89684 4.03804 Created 137 atoms create_atoms CPU = 7.39098e-05 secs 137 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 18 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 268 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.439 | 4.439 | 4.439 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1092.531 0 -1092.531 -1166.9307 34 0 -1097.5849 0 -1097.5849 -12471.322 Loop time of 0.0662169 on 1 procs for 34 steps with 268 atoms 105.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1092.5310478 -1097.58424631 -1097.5849302 Force two-norm initial, final = 11.0891 0.0795051 Force max component initial, final = 3.94706 0.0182382 Final line search alpha, max atom move = 1 0.0182382 Iterations, force evaluations = 34 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064279 | 0.064279 | 0.064279 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013268 | 0.0013268 | 0.0013268 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006113 | | | 0.92 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3487 ave 3487 max 3487 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: 44116 ave 44116 max 44116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44116 Ave neighs/atom = 164.612 Neighbor list builds = 0 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.439 | 4.439 | 4.439 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -1097.5849 0 -1097.5849 -12471.322 3166.2312 38 0 -1097.6279 0 -1097.6279 -4963.9026 3152.2503 Loop time of 0.00791597 on 1 procs for 4 steps with 268 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1097.5849302 -1097.62752539 -1097.62790961 Force two-norm initial, final = 25.7486 0.115242 Force max component initial, final = 21.3614 0.0273198 Final line search alpha, max atom move = 0.000636355 1.73851e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0073478 | 0.0073478 | 0.0073478 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004253 | | | 5.37 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3482 ave 3482 max 3482 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: 44324 ave 44324 max 44324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44324 Ave neighs/atom = 165.388 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1097.6279 0 -1097.6279 -4963.9026 Loop time of 1.90735e-06 on 1 procs for 0 steps with 268 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: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3482 ave 3482 max 3482 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: 44324 ave 44324 max 44324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44324 Ave neighs/atom = 165.388 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) = 4.577 | 4.577 | 4.577 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 -1097.6279 -1097.6279 11.75845 66.602753 4.0251164 -4963.9026 -4963.9026 -3.5652481 -14890.513 2.3700643 2.2852466 201.93475 Loop time of 9.53674e-07 on 1 procs for 0 steps with 268 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: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3482 ave 3482 max 3482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22162 ave 22162 max 22162 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44324 ave 44324 max 44324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44324 Ave neighs/atom = 165.388 Neighbor list builds = 0 Dangerous builds = 0 268 -1097.62790961155 eV 2.28524656548231 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00