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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -43.636681 0.0000000) to (53.439379 43.636681 8.8453489) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1243240 5.3794196 5.8968993 Created 1754 atoms create_atoms CPU = 0.001 seconds 1754 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1243240 5.3794196 5.8968993 Created 1754 atoms create_atoms CPU = 0.001 seconds 1754 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 = 18 30 3 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 64 atoms, new total = 3444 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 = 18 30 3 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) = 5.687 | 5.687 | 5.687 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14446.111 0 -14446.111 -3527.9106 293 0 -14598.889 0 -14598.889 -24360.563 Loop time of 29.5416 on 1 procs for 293 steps with 3444 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 = -14446.1108041292 -14598.8752894665 -14598.8888789385 Force two-norm initial, final = 55.839058 0.32959260 Force max component initial, final = 8.6434262 0.057736920 Final line search alpha, max atom move = 1.0000000 0.057736920 Iterations, force evaluations = 293 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.402 | 29.402 | 29.402 | 0.0 | 99.53 Neigh | 0.075847 | 0.075847 | 0.075847 | 0.0 | 0.26 Comm | 0.027931 | 0.027931 | 0.027931 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03574 | | | 0.12 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7857.00 ave 7857 max 7857 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: 249588.0 ave 249588 max 249588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249588 Ave neighs/atom = 72.470383 Neighbor list builds = 9 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 : 293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.687 | 5.687 | 5.687 Mbytes Step Temp E_pair E_mol TotEng Press Volume 293 0 -14598.889 0 -14598.889 -24360.563 41253.241 310 0 -14606.32 0 -14606.32 998.50166 40621.344 Loop time of 0.980825 on 1 procs for 17 steps with 3444 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 = -14598.8888789385 -14606.3194921301 -14606.3195319818 Force two-norm initial, final = 1041.1592 2.4013121 Force max component initial, final = 934.55831 1.5106387 Final line search alpha, max atom move = 0.0020225113 0.0030552839 Iterations, force evaluations = 17 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97528 | 0.97528 | 0.97528 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008832 | 0.0008832 | 0.0008832 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004659 | | | 0.48 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7872.00 ave 7872 max 7872 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: 249332.0 ave 249332 max 249332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249332 Ave neighs/atom = 72.396051 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 = 18 30 3 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) = 5.823 | 5.823 | 5.823 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14606.32 0 -14606.32 998.50166 Loop time of 2.09999e-06 on 1 procs for 0 steps with 3444 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: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7882.00 ave 7882 max 7882 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: 251176.0 ave 251176 max 251176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251176 Ave neighs/atom = 72.931475 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) = 5.823 | 5.823 | 5.823 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 -14606.32 -14606.32 52.594537 87.273362 8.8497693 998.50166 998.50166 58.640264 2880.2275 56.637214 2.3478726 12487.746 Loop time of 2.29999e-06 on 1 procs for 0 steps with 3444 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7882.00 ave 7882 max 7882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125588.0 ave 125588 max 125588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 251176.0 ave 251176 max 251176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251176 Ave neighs/atom = 72.931475 Neighbor list builds = 0 Dangerous builds = 0 3444 -14606.3195319818 eV 2.34787263262622 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30