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 -69.087994 0.0000000) to (39.885887 69.087994 6.2546062) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8848030 5.2851441 6.2546062 Created 1466 atoms create_atoms CPU = 0.001 seconds 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8848030 5.2851441 6.2546062 Created 1466 atoms create_atoms CPU = 0.001 seconds 1466 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 = 14 47 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 30 atoms, new total = 2902 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 = 14 47 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) = 5.777 | 5.777 | 5.777 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12229.006 0 -12229.006 -784.64112 811 0 -12348.342 0 -12348.342 -9678.888 Loop time of 72.5255 on 1 procs for 811 steps with 2902 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12229.0056406511 -12348.33031535 -12348.3423059889 Force two-norm initial, final = 41.757882 0.35383249 Force max component initial, final = 7.8828075 0.054062888 Final line search alpha, max atom move = 1.0000000 0.054062888 Iterations, force evaluations = 811 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.156 | 72.156 | 72.156 | 0.0 | 99.49 Neigh | 0.18986 | 0.18986 | 0.18986 | 0.0 | 0.26 Comm | 0.086906 | 0.086906 | 0.086906 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09252 | | | 0.13 Nlocal: 2902.00 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9119.00 ave 9119 max 9119 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: 190328.0 ave 190328 max 190328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190328 Ave neighs/atom = 65.585114 Neighbor list builds = 25 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 : 811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.778 | 5.778 | 5.778 Mbytes Step Temp E_pair E_mol TotEng Press Volume 811 0 -12348.342 0 -12348.342 -9678.888 34470.835 820 0 -12350.211 0 -12350.211 -4553.7968 34365.935 Loop time of 0.498628 on 1 procs for 9 steps with 2902 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 = -12348.342305989 -12350.2105345381 -12350.2106368899 Force two-norm initial, final = 400.23311 1.2059467 Force max component initial, final = 377.65061 0.63783715 Final line search alpha, max atom move = 0.00044792308 0.00028570198 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49551 | 0.49551 | 0.49551 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005704 | 0.0005704 | 0.0005704 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002548 | | | 0.51 Nlocal: 2902.00 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9097.00 ave 9097 max 9097 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: 189968.0 ave 189968 max 189968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189968 Ave neighs/atom = 65.461061 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 = 14 47 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) = 5.532 | 5.532 | 5.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12350.211 0 -12350.211 -4553.7968 Loop time of 2.50002e-06 on 1 procs for 0 steps with 2902 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: 2902.00 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9077.00 ave 9077 max 9077 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: 190328.0 ave 190328 max 190328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190328 Ave neighs/atom = 65.585114 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) = 5.532 | 5.532 | 5.532 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 -12350.211 -12350.211 39.566009 138.17599 6.2859849 -4553.7968 -4553.7968 -18.334553 -13613.17 -29.885834 2.2764693 5607.1118 Loop time of 2.30002e-06 on 1 procs for 0 steps with 2902 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: 2902.00 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9077.00 ave 9077 max 9077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95164.0 ave 95164 max 95164 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190328.0 ave 190328 max 190328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190328 Ave neighs/atom = 65.585114 Neighbor list builds = 0 Dangerous builds = 0 2902 -12350.2106368899 eV 2.27646927296118 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:13