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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -40.461233 0.0000000) to (28.607922 40.461233 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0683471 5.5169606 4.9800000 Created 532 atoms create_atoms CPU = 0.000 seconds 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0683471 5.5169606 4.9800000 Created 532 atoms create_atoms CPU = 0.000 seconds 532 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 27 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 16 atoms, new total = 1048 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 27 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 -4613.79 0 -4613.79 8577.7212 66 0 -4649.027 0 -4649.027 -8013.9781 Loop time of 2.99043 on 1 procs for 66 steps with 1048 atoms 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4613.78995921157 -4649.02243170204 -4649.02696934438 Force two-norm initial, final = 42.300184 0.21535259 Force max component initial, final = 8.6453465 0.038168630 Final line search alpha, max atom move = 1.0000000 0.038168630 Iterations, force evaluations = 66 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9752 | 2.9752 | 2.9752 | 0.0 | 99.49 Neigh | 0.0030213 | 0.0030213 | 0.0030213 | 0.0 | 0.10 Comm | 0.0038525 | 0.0038525 | 0.0038525 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008315 | | | 0.28 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4460.00 ave 4460 max 4460 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: 81656.0 ave 81656 max 81656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81656 Ave neighs/atom = 77.916031 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.601 | 4.601 | 4.601 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -4649.027 0 -4649.027 -8013.9781 11528.817 70 0 -4649.1034 0 -4649.1034 -4090.6227 11504.114 Loop time of 0.140116 on 1 procs for 4 steps with 1048 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 = -4649.02696934439 -4649.10334944362 -4649.10339096412 Force two-norm initial, final = 59.967470 0.24704579 Force max component initial, final = 59.705739 0.043518897 Final line search alpha, max atom move = 0.00071054458 3.0922116e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1392 | 0.1392 | 0.1392 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000189 | 0.000189 | 0.000189 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007281 | | | 0.52 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4460.00 ave 4460 max 4460 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: 81728.0 ave 81728 max 81728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81728 Ave neighs/atom = 77.984733 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 = 10 27 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) = 4.739 | 4.739 | 4.739 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4649.1034 0 -4649.1034 -4090.6227 Loop time of 1.9e-06 on 1 procs for 0 steps with 1048 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4460.00 ave 4460 max 4460 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: 81752.0 ave 81752 max 81752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81752 Ave neighs/atom = 78.007634 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) = 4.739 | 4.739 | 4.739 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 -4649.1034 -4649.1034 28.620706 80.922465 4.9671095 -4090.6227 -4090.6227 -3.6506199 -12262.172 -6.0451829 2.3364392 607.48309 Loop time of 2.4e-06 on 1 procs for 0 steps with 1048 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: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4460.00 ave 4460 max 4460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40876.0 ave 40876 max 40876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81752.0 ave 81752 max 81752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81752 Ave neighs/atom = 78.007634 Neighbor list builds = 0 Dangerous builds = 0 1048 -4649.10339096412 eV 2.3364391819747 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03