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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -59.119842 0.0000000) to (41.801488 59.119842 5.1068645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2390280 5.7351567 5.1068645 Created 1080 atoms create_atoms CPU = 0.001 seconds 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2390280 5.7351567 5.1068645 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 14 37 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2112 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 14 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.233 | 5.233 | 5.233 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8886.924 0 -8886.924 -2251.5202 731 0 -8991.7161 0 -8991.7161 -21582.852 Loop time of 75.1211 on 1 procs for 731 steps with 2112 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 = -8886.92402850705 -8991.70752647001 -8991.71613615948 Force two-norm initial, final = 26.874667 0.31137278 Force max component initial, final = 4.8276219 0.077430117 Final line search alpha, max atom move = 0.70149192 0.054316601 Iterations, force evaluations = 731 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.846 | 74.846 | 74.846 | 0.0 | 99.63 Neigh | 0.13887 | 0.13887 | 0.13887 | 0.0 | 0.18 Comm | 0.077984 | 0.077984 | 0.077984 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05809 | | | 0.08 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8632.00 ave 8632 max 8632 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: 194202.0 ave 194202 max 194202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194202 Ave neighs/atom = 91.951705 Neighbor list builds = 26 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 : 731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.233 | 5.233 | 5.233 Mbytes Step Temp E_pair E_mol TotEng Press Volume 731 0 -8991.7161 0 -8991.7161 -21582.852 25241.161 752 0 -9004.2469 0 -9004.2469 23415.86 24562.036 Loop time of 1.36712 on 1 procs for 21 steps with 2112 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 = -8991.7161361595 -9004.24677938742 -9004.24686989927 Force two-norm initial, final = 1182.5041 0.91477412 Force max component initial, final = 1005.7463 0.19982390 Final line search alpha, max atom move = 0.00037477481 7.4888966e-05 Iterations, force evaluations = 21 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3621 | 1.3621 | 1.3621 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004017 | | | 0.29 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8611.00 ave 8611 max 8611 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: 194314.0 ave 194314 max 194314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194314 Ave neighs/atom = 92.004735 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.753 | 5.753 | 5.753 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9004.2469 0 -9004.2469 23415.86 Loop time of 1.90001e-06 on 1 procs for 0 steps with 2112 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: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8780.00 ave 8780 max 8780 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: 205978.0 ave 205978 max 205978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205978 Ave neighs/atom = 97.527462 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) = 5.753 | 5.753 | 5.753 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 -9004.2469 -9004.2469 41.489692 118.23968 5.0068076 23415.86 23415.86 -12.937248 70271.368 -10.851489 2.2972736 2916.3127 Loop time of 2.09996e-06 on 1 procs for 0 steps with 2112 atoms 190.5% 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: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8780.00 ave 8780 max 8780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102989.0 ave 102989 max 102989 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205978.0 ave 205978 max 205978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205978 Ave neighs/atom = 97.527462 Neighbor list builds = 0 Dangerous builds = 0 2112 -9004.24686989927 eV 2.29727361692568 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:16