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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -55.039997 0.0000000) to (27.518192 55.039997 3.6133156) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7445159 4.7445159 3.6133156 Created 465 atoms create_atoms CPU = 0.000 seconds 465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7445159 4.7445159 3.6133156 Created 465 atoms create_atoms CPU = 0.000 seconds 465 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 = 8 32 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 10 atoms, new total = 920 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 = 8 32 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) = 4.979 | 4.979 | 4.979 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3225.7535 0 -3225.7535 4183.4665 26 0 -3243.3921 0 -3243.3921 -4650.4288 Loop time of 1.09176 on 1 procs for 26 steps with 920 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3225.75349463243 -3243.38908019499 -3243.39213135749 Force two-norm initial, final = 35.059585 0.16136892 Force max component initial, final = 10.889248 0.028484522 Final line search alpha, max atom move = 1.0000000 0.028484522 Iterations, force evaluations = 26 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0857 | 1.0857 | 1.0857 | 0.0 | 99.45 Neigh | 0.0034256 | 0.0034256 | 0.0034256 | 0.0 | 0.31 Comm | 0.0015413 | 0.0015413 | 0.0015413 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001084 | | | 0.10 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6097.00 ave 6097 max 6097 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: 121562.0 ave 121562 max 121562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121562 Ave neighs/atom = 132.13261 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.979 | 4.979 | 4.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -3243.3921 0 -3243.3921 -4650.4288 10945.465 28 0 -3243.4272 0 -3243.4272 -1295.815 10915.445 Loop time of 0.111845 on 1 procs for 2 steps with 920 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 = -3243.39213135747 -3243.42436308197 -3243.42722148589 Force two-norm initial, final = 36.445578 2.5913322 Force max component initial, final = 26.190074 2.1997930 Final line search alpha, max atom move = 0.00011606653 0.00025532235 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11122 | 0.11122 | 0.11122 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001332 | 0.0001332 | 0.0001332 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004877 | | | 0.44 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6097.00 ave 6097 max 6097 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: 121712.0 ave 121712 max 121712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121712 Ave neighs/atom = 132.29565 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 = 8 32 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) = 5.117 | 5.117 | 5.117 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3243.4272 0 -3243.4272 -1295.815 Loop time of 2.10002e-06 on 1 procs for 0 steps with 920 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: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6097.00 ave 6097 max 6097 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: 121716.0 ave 121716 max 121716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121716 Ave neighs/atom = 132.30000 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) = 5.117 | 5.117 | 5.117 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 -3243.4272 -3243.4272 27.483468 110.07999 3.6079582 -1295.815 -1295.815 322.4797 -4011.3502 -198.57453 2.2799267 412.70443 Loop time of 2.4999e-06 on 1 procs for 0 steps with 920 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6097.00 ave 6097 max 6097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60858.0 ave 60858 max 60858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121716.0 ave 121716 max 121716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121716 Ave neighs/atom = 132.30000 Neighbor list builds = 0 Dangerous builds = 0 920 -3243.42722148589 eV 2.27992665992214 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01