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 = 4.0499992 4.0499992 4.0499992 Created orthogonal box = (0.0000000 -72.904035 0.0000000) to (51.548074 72.904035 5.7275638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0003557 6.7499986 5.7275638 Created 1299 atoms create_atoms CPU = 0.001 seconds 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0003557 6.7499986 5.7275638 Created 1299 atoms create_atoms CPU = 0.001 seconds 1299 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 ghost atom cutoff = 7 binsize = 3.5, bins = 15 42 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 23 atoms, new total = 2575 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 15 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.712 | 5.712 | 5.712 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8570.446 0 -8570.446 2564.531 57 0 -8618.3307 0 -8618.3307 -2998.3556 Loop time of 4.93431 on 1 procs for 57 steps with 2575 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 = -8570.44598383171 -8618.32310216834 -8618.33067497042 Force two-norm initial, final = 42.847914 0.27057054 Force max component initial, final = 10.129138 0.054702049 Final line search alpha, max atom move = 1.0000000 0.054702049 Iterations, force evaluations = 57 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.901 | 4.901 | 4.901 | 0.0 | 99.33 Neigh | 0.021172 | 0.021172 | 0.021172 | 0.0 | 0.43 Comm | 0.0065675 | 0.0065675 | 0.0065675 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005566 | | | 0.11 Nlocal: 2575.00 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9980.00 ave 9980 max 9980 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: 202618.0 ave 202618 max 202618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202618 Ave neighs/atom = 78.686602 Neighbor list builds = 3 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.712 | 5.712 | 5.712 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -8618.3307 0 -8618.3307 -2998.3556 43049.086 60 0 -8618.4743 0 -8618.4743 -351.60551 42900.379 Loop time of 0.283801 on 1 procs for 3 steps with 2575 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 = -8618.33067497043 -8618.472645174 -8618.47425791842 Force two-norm initial, final = 113.54404 0.38465055 Force max component initial, final = 88.235340 0.18931559 Final line search alpha, max atom move = 0.00018759706 3.5515048e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28237 | 0.28237 | 0.28237 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003 | 0.0003 | 0.0003 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001127 | | | 0.40 Nlocal: 2575.00 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9973.00 ave 9973 max 9973 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: 202956.0 ave 202956 max 202956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202956 Ave neighs/atom = 78.817864 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 ghost atom cutoff = 7 binsize = 3.5, bins = 15 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.850 | 5.850 | 5.850 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8618.4743 0 -8618.4743 -351.60551 Loop time of 2.30002e-06 on 1 procs for 0 steps with 2575 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 2575.00 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9973.00 ave 9973 max 9973 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: 204404.0 ave 204404 max 204404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204404 Ave neighs/atom = 79.380194 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) = 5.850 | 5.850 | 5.850 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 -8618.4743 -8618.4743 51.488623 145.80807 5.714369 -351.60551 -351.60551 -7.0212177 -1040.7413 -7.0539758 2.6069235 1523.616 Loop time of 2.30002e-06 on 1 procs for 0 steps with 2575 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 2575.00 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9973.00 ave 9973 max 9973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102202.0 ave 102202 max 102202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204404.0 ave 204404 max 204404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204404 Ave neighs/atom = 79.380194 Neighbor list builds = 0 Dangerous builds = 0 2575 -8618.47425791842 eV 2.60692348193313 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05