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 -57.651189 0.0000000) to (40.763057 57.651189 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0840383 5.5926842 4.9800000 Created 1080 atoms create_atoms CPU = 0.001 seconds 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0840383 5.5926842 4.9800000 Created 1080 atoms create_atoms CPU = 0.001 seconds 1080 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 = 12 33 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 16 atoms, new total = 2144 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 = 12 33 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) = 5.642 | 5.642 | 5.642 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9413.8723 0 -9413.8723 22327.135 37 0 -9521.1017 0 -9521.1017 4126.1708 Loop time of 4.29474 on 1 procs for 37 steps with 2144 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 = -9413.87228975139 -9521.09245499106 -9521.10168389538 Force two-norm initial, final = 94.305770 0.33211386 Force max component initial, final = 14.307886 0.028116267 Final line search alpha, max atom move = 1.0000000 0.028116267 Iterations, force evaluations = 37 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2784 | 4.2784 | 4.2784 | 0.0 | 99.62 Neigh | 0.0089396 | 0.0089396 | 0.0089396 | 0.0 | 0.21 Comm | 0.0043443 | 0.0043443 | 0.0043443 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003086 | | | 0.07 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9953.00 ave 9953 max 9953 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: 287808.0 ave 287808 max 287808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287808 Ave neighs/atom = 134.23881 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.644 | 5.644 | 5.644 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -9521.1017 0 -9521.1017 4126.1708 23406.385 39 0 -9521.1541 0 -9521.1541 793.99426 23448.335 Loop time of 0.257263 on 1 procs for 2 steps with 2144 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 = -9521.1016838954 -9521.15281049364 -9521.15410188729 Force two-norm initial, final = 80.139815 3.6955060 Force max component initial, final = 68.649145 3.5852970 Final line search alpha, max atom move = 9.8396546e-05 0.00035278085 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25636 | 0.25636 | 0.25636 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002232 | 0.0002232 | 0.0002232 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006838 | | | 0.27 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9953.00 ave 9953 max 9953 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: 287520.0 ave 287520 max 287520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287520 Ave neighs/atom = 134.10448 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 33 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) = 5.782 | 5.782 | 5.782 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9521.1541 0 -9521.1541 793.99426 Loop time of 2.1e-06 on 1 procs for 0 steps with 2144 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: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9953.00 ave 9953 max 9953 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: 287424.0 ave 287424 max 287424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287424 Ave neighs/atom = 134.05970 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) = 5.782 | 5.782 | 5.782 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 -9521.1541 -9521.1541 40.813717 115.30238 4.9827327 793.99426 793.99426 -56.750529 2683.8437 -245.11041 2.3293222 883.83044 Loop time of 2.3e-06 on 1 procs for 0 steps with 2144 atoms 130.4% 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: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9953.00 ave 9953 max 9953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143712.0 ave 143712 max 143712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287424.0 ave 287424 max 287424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287424 Ave neighs/atom = 134.05970 Neighbor list builds = 0 Dangerous builds = 0 2144 -9521.15410188729 eV 2.32932223245238 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04