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 -43.107695 0.0000000) to (52.791559 43.107695 8.7381211) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0622043 5.3142075 5.8254141 Created 1754 atoms create_atoms CPU = 0.001 seconds 1754 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0622043 5.3142075 5.8254141 Created 1754 atoms create_atoms CPU = 0.001 seconds 1754 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 = 19 31 4 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 76 atoms, new total = 3432 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 = 19 31 4 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) = 5.237 | 5.237 | 5.237 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14338.008 0 -14338.008 -13567.126 96 0 -14487.132 0 -14487.132 17357.884 Loop time of 7.19878 on 1 procs for 96 steps with 3432 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14338.0077283041 -14487.1221593283 -14487.1317886867 Force two-norm initial, final = 48.370910 0.46473608 Force max component initial, final = 5.3249480 0.092605779 Final line search alpha, max atom move = 0.83351897 0.077188673 Iterations, force evaluations = 96 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1696 | 7.1696 | 7.1696 | 0.0 | 99.59 Neigh | 0.0087107 | 0.0087107 | 0.0087107 | 0.0 | 0.12 Comm | 0.0082608 | 0.0082608 | 0.0082608 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01224 | | | 0.17 Nlocal: 3432.00 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129.00 ave 7129 max 7129 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: 191332.0 ave 191332 max 191332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191332 Ave neighs/atom = 55.749417 Neighbor list builds = 1 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.619 | 5.619 | 5.619 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -14487.132 0 -14487.132 17357.884 39771.077 102 0 -14488.742 0 -14488.742 67.41972 39991.183 Loop time of 0.320867 on 1 procs for 6 steps with 3432 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 = -14487.1317886868 -14488.7386157067 -14488.7422568281 Force two-norm initial, final = 717.46612 1.9620212 Force max component initial, final = 606.09175 0.17296770 Final line search alpha, max atom move = 2.6599128e-05 4.6007900e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31883 | 0.31883 | 0.31883 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000345 | 0.000345 | 0.000345 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001689 | | | 0.53 Nlocal: 3432.00 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148.00 ave 7148 max 7148 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: 202370.0 ave 202370 max 202370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202370 Ave neighs/atom = 58.965618 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 = 19 31 4 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) = 5.756 | 5.756 | 5.756 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14488.742 0 -14488.742 67.41972 Loop time of 2.20002e-06 on 1 procs for 0 steps with 3432 atoms 227.3% 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 | | 2.2e-06 | | |100.00 Nlocal: 3432.00 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139.00 ave 7139 max 7139 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: 197876.0 ave 197876 max 197876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197876 Ave neighs/atom = 57.656177 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) = 5.756 | 5.756 | 5.756 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 -14488.742 -14488.742 52.827867 86.21539 8.7804418 67.41972 67.41972 -2.5342346 211.7566 -6.9632091 2.3164337 1755.1141 Loop time of 2.50002e-06 on 1 procs for 0 steps with 3432 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 3432.00 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139.00 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98938.0 ave 98938 max 98938 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197876.0 ave 197876 max 197876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197876 Ave neighs/atom = 57.656177 Neighbor list builds = 0 Dangerous builds = 0 3432 -14488.7422568281 eV 2.31643373868688 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07