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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -41.805099 0.0000000) to (29.558116 41.805099 5.1068646) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7351568 6.2390281 5.1068646 Created 538 atoms create_atoms CPU = 0.001 seconds 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7351568 6.2390281 5.1068646 Created 538 atoms create_atoms CPU = 0.001 seconds 538 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 = 10 28 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 12 atoms, new total = 1064 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 = 10 28 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) = 4.601 | 4.601 | 4.601 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4473.5795 0 -4473.5795 5350.5534 318 0 -4525.0393 0 -4525.0393 -6949.5975 Loop time of 12.418 on 1 procs for 318 steps with 1064 atoms 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4473.57952539399 -4525.03871892207 -4525.03925760244 Force two-norm initial, final = 38.404912 1.3672515 Force max component initial, final = 10.514298 0.60388676 Final line search alpha, max atom move = 0.68048029 0.41093304 Iterations, force evaluations = 318 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.354 | 12.354 | 12.354 | 0.0 | 99.49 Neigh | 0.02647 | 0.02647 | 0.02647 | 0.0 | 0.21 Comm | 0.020497 | 0.020497 | 0.020497 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01656 | | | 0.13 Nlocal: 1064.00 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4554.00 ave 4554 max 4554 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: 70200.0 ave 70200 max 70200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70200 Ave neighs/atom = 65.977444 Neighbor list builds = 9 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 : 318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.602 | 4.602 | 4.602 Mbytes Step Temp E_pair E_mol TotEng Press Volume 318 0 -4525.0393 0 -4525.0393 -6949.5975 12620.9 353 0 -4536.5077 0 -4536.5077 -2012.6342 12557.211 Loop time of 0.756489 on 1 procs for 35 steps with 1064 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 = -4525.03925760244 -4536.50753868338 -4536.50774694856 Force two-norm initial, final = 603.36541 1.3274641 Force max component initial, final = 487.67915 0.58086703 Final line search alpha, max atom move = 0.00061621197 0.00035793722 Iterations, force evaluations = 35 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75029 | 0.75029 | 0.75029 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005005 | | | 0.66 Nlocal: 1064.00 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4578.00 ave 4578 max 4578 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: 69520.0 ave 69520 max 69520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69520 Ave neighs/atom = 65.338346 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 = 11 28 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) = 4.741 | 4.741 | 4.741 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4536.5077 0 -4536.5077 -2012.6342 Loop time of 4.59992e-06 on 1 procs for 0 steps with 1064 atoms 87.0% 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 | | 4.6e-06 | | |100.00 Nlocal: 1064.00 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4617.00 ave 4617 max 4617 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: 69224.0 ave 69224 max 69224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69224 Ave neighs/atom = 65.060150 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) = 4.741 | 4.741 | 4.741 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 -4536.5077 -4536.5077 30.266302 83.610198 4.9622034 -2012.6342 -2012.6342 -75.888597 -6002.4023 40.388205 2.3879275 1779.857 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1064 atoms 217.4% 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: 1064.00 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4617.00 ave 4617 max 4617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34612.0 ave 34612 max 34612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69224.0 ave 69224 max 69224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69224 Ave neighs/atom = 65.060150 Neighbor list builds = 0 Dangerous builds = 0 1064 -4536.50774694856 eV 2.38792750748077 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13