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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -34.366613 0.0000000) to (12.149420 34.366613 4.0498067) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0498067 4.7727430 4.0498067 Created 146 atoms create_atoms CPU = 0.000 seconds 146 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0498067 4.7727430 4.0498067 Created 146 atoms create_atoms CPU = 0.000 seconds 146 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 4 22 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 286 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.424 | 4.424 | 4.424 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1190.8632 0 -1190.8632 26169.742 42 0 -1219.7055 0 -1219.7055 -2194.7336 Loop time of 0.898191 on 1 procs for 42 steps with 286 atoms 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1190.86319678135 -1219.704743071 -1219.7054784163 Force two-norm initial, final = 84.085923 0.094545911 Force max component initial, final = 41.225636 0.019959185 Final line search alpha, max atom move = 1.0000000 0.019959185 Iterations, force evaluations = 42 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89599 | 0.89599 | 0.89599 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000866 | | | 0.10 Nlocal: 286.000 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2510.00 ave 2510 max 2510 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: 31316.0 ave 31316 max 31316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31316 Ave neighs/atom = 109.49650 Neighbor list builds = 0 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.424 | 4.424 | 4.424 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -1219.7055 0 -1219.7055 -2194.7336 3381.8675 45 0 -1219.7121 0 -1219.7121 -27.41108 3377.5597 Loop time of 0.0538957 on 1 procs for 3 steps with 286 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 = -1219.7054784163 -1219.71205489811 -1219.71208222 Force two-norm initial, final = 8.4627908 0.096398612 Force max component initial, final = 8.2542149 0.017769143 Final line search alpha, max atom move = 0.0016887412 3.0007484e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053591 | 0.053591 | 0.053591 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.59e-05 | 7.59e-05 | 7.59e-05 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000229 | | | 0.42 Nlocal: 286.000 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2518.00 ave 2518 max 2518 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: 31232.0 ave 31232 max 31232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31232 Ave neighs/atom = 109.20280 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 4 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.562 | 4.562 | 4.562 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1219.7121 0 -1219.7121 -27.41108 Loop time of 1.80001e-06 on 1 procs for 0 steps with 286 atoms 166.7% 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 | | 1.8e-06 | | |100.00 Nlocal: 286.000 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2518.00 ave 2518 max 2518 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: 31240.0 ave 31240 max 31240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31240 Ave neighs/atom = 109.23077 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) = 4.562 | 4.562 | 4.562 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 -1219.7121 -1219.7121 12.128867 68.733227 4.051502 -27.41108 -27.41108 4.7165965 -89.707999 2.7581639 2.2636531 254.33891 Loop time of 2.09999e-06 on 1 procs for 0 steps with 286 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 286.000 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2518.00 ave 2518 max 2518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620.0 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31240.0 ave 31240 max 31240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31240 Ave neighs/atom = 109.23077 Neighbor list builds = 0 Dangerous builds = 0 286 -1219.71208222 eV 2.26365309577063 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01