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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -32.703147 0.0000000) to (7.7074639 32.703147 4.4499064) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1383093 5.4500000 4.4499064 Created 74 atoms create_atoms CPU = 0.000 seconds 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1383093 5.4500000 4.4499064 Created 74 atoms create_atoms CPU = 0.000 seconds 74 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 17 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 144 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.410 | 4.410 | 4.410 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -877.33485 0 -877.33485 204611.91 18 0 -973.13443 0 -973.13443 17578.645 Loop time of 0.168138 on 1 procs for 18 steps with 144 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -877.334850312543 -973.133468934714 -973.134428346866 Force two-norm initial, final = 235.30324 0.11047115 Force max component initial, final = 87.115107 0.025845922 Final line search alpha, max atom move = 1.0000000 0.025845922 Iterations, force evaluations = 18 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16729 | 0.16729 | 0.16729 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005593 | 0.0005593 | 0.0005593 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002862 | | | 0.17 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2379.00 ave 2379 max 2379 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: 19632.0 ave 19632 max 19632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19632 Ave neighs/atom = 136.33333 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.410 | 4.410 | 4.410 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -973.13443 0 -973.13443 17578.645 2243.2719 21 0 -973.15659 0 -973.15659 8985.4415 2250.5474 Loop time of 0.0277536 on 1 procs for 3 steps with 144 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -973.134428346866 -973.156358947118 -973.156585504033 Force two-norm initial, final = 19.289347 0.10298015 Force max component initial, final = 13.639404 0.031747694 Final line search alpha, max atom move = 1.0000000 0.031747694 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027461 | 0.027461 | 0.027461 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.55e-05 | 7.55e-05 | 7.55e-05 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002168 | | | 0.78 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2379.00 ave 2379 max 2379 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: 19648.0 ave 19648 max 19648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19648 Ave neighs/atom = 136.44444 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.547 | 4.547 | 4.547 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -973.15659 0 -973.15659 8985.4415 Loop time of 1.80001e-06 on 1 procs for 0 steps with 144 atoms 111.1% 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: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2379.00 ave 2379 max 2379 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: 19648.0 ave 19648 max 19648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19648 Ave neighs/atom = 136.44444 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) = 4.547 | 4.547 | 4.547 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 -973.15659 -973.15659 7.7199524 65.406293 4.4571166 8985.4415 8985.4415 -9.5857097 26975.496 -9.5857098 2.4306078 140.38057 Loop time of 2.20002e-06 on 1 procs for 0 steps with 144 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2379.00 ave 2379 max 2379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9824.00 ave 9824 max 9824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19648.0 ave 19648 max 19648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19648 Ave neighs/atom = 136.44444 Neighbor list builds = 0 Dangerous builds = 0 144 -973.156585504033 eV 2.43060781329964 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00