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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -33.776 0) to (29.248 33.776 5.73601) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.24965 5.1958 5.73601 Created 626 atoms create_atoms CPU = 0.000341177 secs 626 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.24965 5.1958 5.73601 Created 627 atoms create_atoms CPU = 0.00030899 secs 627 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 19 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 1226 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.471 | 5.471 | 5.471 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4650.0706 0 -4650.0706 37362.103 107 0 -4759.6208 0 -4759.6208 116988.46 Loop time of 1.27245 on 1 procs for 107 steps with 1226 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 = -4650.07056629 -4759.61612267 -4759.62076544 Force two-norm initial, final = 139.257 0.397108 Force max component initial, final = 31.4018 0.0402197 Final line search alpha, max atom move = 0.703572 0.0282974 Iterations, force evaluations = 107 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2471 | 1.2471 | 1.2471 | 0.0 | 98.01 Neigh | 0.0097158 | 0.0097158 | 0.0097158 | 0.0 | 0.76 Comm | 0.0096729 | 0.0096729 | 0.0096729 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00599 | | | 0.47 Nlocal: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 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: 235304 ave 235304 max 235304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235304 Ave neighs/atom = 191.928 Neighbor list builds = 2 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 : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.471 | 5.471 | 5.471 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107 0 -4759.6208 0 -4759.6208 116988.46 11333.01 416 0 -4842.1859 0 -4842.1859 11395.225 13907.433 Loop time of 2.26211 on 1 procs for 309 steps with 1226 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 = -4759.62076544 -4842.18216372 -4842.18594887 Force two-norm initial, final = 893.767 6.3406 Force max component initial, final = 644.143 3.60781 Final line search alpha, max atom move = 0.000197527 0.000712639 Iterations, force evaluations = 309 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1804 | 2.1804 | 2.1804 | 0.0 | 96.39 Neigh | 0.017551 | 0.017551 | 0.017551 | 0.0 | 0.78 Comm | 0.013725 | 0.013725 | 0.013725 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05042 | | | 2.23 Nlocal: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6660 ave 6660 max 6660 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: 208104 ave 208104 max 208104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208104 Ave neighs/atom = 169.742 Neighbor list builds = 3 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.22 | 5.22 | 5.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4842.1859 0 -4842.1859 11395.225 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1226 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: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6012 ave 6012 max 6012 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: 189608 ave 189608 max 189608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189608 Ave neighs/atom = 154.656 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) = 5.22 | 5.22 | 5.22 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 -4842.1859 -4842.1859 32.58831 67.552063 6.3175185 11395.225 11395.225 -224.64411 33952.552 457.76613 2.2746838 1714.8796 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1226 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: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6012 ave 6012 max 6012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94804 ave 94804 max 94804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189608 ave 189608 max 189608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189608 Ave neighs/atom = 154.656 Neighbor list builds = 0 Dangerous builds = 0 1226 -4842.1859488716 eV 2.27468381442022 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03