LAMMPS (19 Mar 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 = 3.61358 3.61358 3.61358 Created orthogonal box = (0 -37.9032 0) to (46.4173 37.9032 8.85143) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90765 5.51266 5.90095 Created 1326 atoms create_atoms CPU = 0.00105286 secs 1326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90765 5.51266 5.90095 Created 1326 atoms create_atoms CPU = 0.000914097 secs 1326 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 13 21 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 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2604 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.086 | 6.086 | 6.086 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9077.5143 0 -9077.5143 7813.5143 110 0 -9176.4089 0 -9176.4089 -12245.262 Loop time of 1.36002 on 1 procs for 110 steps with 2604 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 = -9077.51426707 -9176.40130627 -9176.40892646 Force two-norm initial, final = 87.2387 0.272325 Force max component initial, final = 12.241 0.0268673 Final line search alpha, max atom move = 1 0.0268673 Iterations, force evaluations = 110 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3157 | 1.3157 | 1.3157 | 0.0 | 96.74 Neigh | 0.024588 | 0.024588 | 0.024588 | 0.0 | 1.81 Comm | 0.0098002 | 0.0098002 | 0.0098002 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00994 | | | 0.73 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8458 ave 8458 max 8458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366288 ave 366288 max 366288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366288 Ave neighs/atom = 140.664 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.086 | 6.086 | 6.086 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110 0 -9176.4089 0 -9176.4089 -12245.262 31145.735 115 0 -9177.1887 0 -9177.1887 -2425.0049 30922.89 Loop time of 0.038568 on 1 procs for 5 steps with 2604 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 = -9176.40892646 -9177.18652692 -9177.1886988 Force two-norm initial, final = 305.437 5.55125 Force max component initial, final = 238.537 5.44568 Final line search alpha, max atom move = 7.91074e-05 0.000430793 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037207 | 0.037207 | 0.037207 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001091 | | | 2.83 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8463 ave 8463 max 8463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367236 ave 367236 max 367236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367236 Ave neighs/atom = 141.028 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9177.1887 0 -9177.1887 -2425.0049 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2604 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368028 ave 368028 max 368028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368028 Ave neighs/atom = 141.332 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) = 6.223 | 6.223 | 6.223 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 -9177.1887 -9177.1887 46.21626 75.806334 8.8263224 -2425.0049 -2425.0049 52.148331 -7608.5143 281.35122 2.3301821 1717.3757 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2604 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184014 ave 184014 max 184014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368028 ave 368028 max 368028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368028 Ave neighs/atom = 141.332 Neighbor list builds = 0 Dangerous builds = 0 2604 -9177.2017187976 eV 2.33018209584765 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01