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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -44.829423 0.0000000) to (14.941933 44.829423 3.6239511) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3946862 4.3946862 3.6239511 Created 206 atoms create_atoms CPU = 0.000 seconds 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3946862 4.3946862 3.6239511 Created 206 atoms create_atoms CPU = 0.000 seconds 206 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 = 5 26 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 9 atoms, new total = 403 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 = 5 26 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) = 4.466 | 4.466 | 4.466 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1671.0054 0 -1671.0054 -984.68938 62 0 -1680.8969 0 -1680.8969 -13637.904 Loop time of 2.40739 on 1 procs for 62 steps with 403 atoms 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1671.00537237898 -1680.89545839008 -1680.89694883604 Force two-norm initial, final = 19.811209 0.10619589 Force max component initial, final = 7.9552275 0.022780869 Final line search alpha, max atom move = 1.0000000 0.022780869 Iterations, force evaluations = 62 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.381 | 2.381 | 2.381 | 0.0 | 98.90 Neigh | 0.021461 | 0.021461 | 0.021461 | 0.0 | 0.89 Comm | 0.0029694 | 0.0029694 | 0.0029694 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001967 | | | 0.08 Nlocal: 403.000 ave 403 max 403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102.00 ave 4102 max 4102 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: 53042.0 ave 53042 max 53042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53042 Ave neighs/atom = 131.61787 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.466 | 4.466 | 4.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -1680.8969 0 -1680.8969 -13637.904 4854.9221 168 0 -1684.6284 0 -1684.6284 7715.2821 4782.5243 Loop time of 2.34396 on 1 procs for 106 steps with 403 atoms 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1680.89694883604 -1684.62710117107 -1684.62842630235 Force two-norm initial, final = 53.859670 3.3809581 Force max component initial, final = 51.755760 2.3290134 Final line search alpha, max atom move = 0.00035633621 0.00082991179 Iterations, force evaluations = 106 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.33 | 2.33 | 2.33 | 0.0 | 99.41 Neigh | 0.0016754 | 0.0016754 | 0.0016754 | 0.0 | 0.07 Comm | 0.0027605 | 0.0027605 | 0.0027605 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009506 | | | 0.41 Nlocal: 403.000 ave 403 max 403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267.00 ave 4267 max 4267 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: 52458.0 ave 52458 max 52458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52458 Ave neighs/atom = 130.16873 Neighbor list builds = 1 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 = 4 26 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) = 4.605 | 4.605 | 4.605 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1684.6284 0 -1684.6284 7715.2821 Loop time of 2.10002e-06 on 1 procs for 0 steps with 403 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: 403.000 ave 403 max 403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277.00 ave 4277 max 4277 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: 51188.0 ave 51188 max 51188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51188 Ave neighs/atom = 127.01737 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) = 4.605 | 4.605 | 4.605 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 -1684.6284 -1684.6284 13.871095 89.658847 3.8455041 7715.2821 7715.2821 475.0697 21842.842 827.93474 2.2288767 249.27488 Loop time of 2.40002e-06 on 1 procs for 0 steps with 403 atoms 125.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 403.000 ave 403 max 403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277.00 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25594.0 ave 25594 max 25594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51188.0 ave 51188 max 51188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51188 Ave neighs/atom = 127.01737 Neighbor list builds = 0 Dangerous builds = 0 403 -1684.62842630235 eV 2.22887673408533 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04