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 = 3.6043435 3.6043435 3.6043435 Created orthogonal box = (0.0000000 -47.820624 0.0000000) to (16.905870 47.820624 5.0973115) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1475889 5.4337523 5.0973115 Created 357 atoms create_atoms CPU = 0.001 seconds 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1475889 5.4337523 5.0973115 Created 357 atoms create_atoms CPU = 0.000 seconds 357 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 ghost atom cutoff = 6 binsize = 3, bins = 6 32 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 29 atoms, new total = 685 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 ghost atom cutoff = 6 binsize = 3, bins = 6 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.538 | 4.538 | 4.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2879.0727 0 -2879.0727 -12248.718 299 0 -2902.5345 0 -2902.5345 -41276.69 Loop time of 7.17073 on 1 procs for 299 steps with 685 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 = -2879.07273207226 -2902.53178458773 -2902.53453422846 Force two-norm initial, final = 4.7531119 0.14680597 Force max component initial, final = 0.78527972 0.032723224 Final line search alpha, max atom move = 1.0000000 0.032723224 Iterations, force evaluations = 299 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1322 | 7.1322 | 7.1322 | 0.0 | 99.46 Neigh | 0.012852 | 0.012852 | 0.012852 | 0.0 | 0.18 Comm | 0.015514 | 0.015514 | 0.015514 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01016 | | | 0.14 Nlocal: 685.000 ave 685 max 685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778.00 ave 3778 max 3778 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: 47394.0 ave 47394 max 47394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47394 Ave neighs/atom = 69.188321 Neighbor list builds = 7 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 : 299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.538 | 4.538 | 4.538 Mbytes Step Temp E_pair E_mol TotEng Press Volume 299 0 -2902.5345 0 -2902.5345 -41276.69 8241.8352 320 0 -2908.1269 0 -2908.1269 12142.595 7958.6257 Loop time of 0.282231 on 1 procs for 21 steps with 685 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 = -2902.53453422845 -2908.12649571162 -2908.12689495793 Force two-norm initial, final = 441.38903 0.84424405 Force max component initial, final = 337.24445 0.22793129 Final line search alpha, max atom move = 0.00042494597 9.6858482e-05 Iterations, force evaluations = 21 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27965 | 0.27965 | 0.27965 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005087 | 0.0005087 | 0.0005087 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002074 | | | 0.74 Nlocal: 685.000 ave 685 max 685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760.00 ave 3760 max 3760 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: 47070.0 ave 47070 max 47070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47070 Ave neighs/atom = 68.715328 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 ghost atom cutoff = 6 binsize = 3, bins = 6 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.676 | 4.676 | 4.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2908.1269 0 -2908.1269 12142.595 Loop time of 2.1e-06 on 1 procs for 0 steps with 685 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: 685.000 ave 685 max 685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3867.00 ave 3867 max 3867 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: 48358.0 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 70.595620 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) = 4.676 | 4.676 | 4.676 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 -2908.1269 -2908.1269 16.570259 95.641249 5.0218477 12142.595 12142.595 23.253534 36449.737 -45.20626 2.3595728 1612.8964 Loop time of 2.2e-06 on 1 procs for 0 steps with 685 atoms 181.8% 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: 685.000 ave 685 max 685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3867.00 ave 3867 max 3867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24179.0 ave 24179 max 24179 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48358.0 ave 48358 max 48358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48358 Ave neighs/atom = 70.595620 Neighbor list builds = 0 Dangerous builds = 0 685 -2908.12689495793 eV 2.35957279302047 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07