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 = 4.1768978 4.1768978 4.1768978 Created orthogonal box = (0.0000000 -49.425898 0.0000000) to (60.529000 49.425898 10.231268) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9176000 6.3542213 6.8208456 Created 1690 atoms create_atoms CPU = 0.001 seconds 1690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9176000 6.3542213 6.8208456 Created 1690 atoms create_atoms CPU = 0.001 seconds 1690 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 19 30 4 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 74 atoms, new total = 3306 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 19 30 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.223 | 5.223 | 5.223 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -24202.105 0 -24202.105 -9957.4296 197 0 -24341.907 0 -24341.907 -26524.321 Loop time of 16.3526 on 1 procs for 197 steps with 3306 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 = -24202.1047357006 -24341.8851808818 -24341.9073521261 Force two-norm initial, final = 37.660005 0.49450391 Force max component initial, final = 7.4692489 0.069894268 Final line search alpha, max atom move = 1.0000000 0.069894268 Iterations, force evaluations = 197 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.27 | 16.27 | 16.27 | 0.0 | 99.50 Neigh | 0.043054 | 0.043054 | 0.043054 | 0.0 | 0.26 Comm | 0.015974 | 0.015974 | 0.015974 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02307 | | | 0.14 Nlocal: 3306.00 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071.00 ave 7071 max 7071 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: 203958.0 ave 203958 max 203958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203958 Ave neighs/atom = 61.693285 Neighbor list builds = 6 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 : 197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.606 | 5.606 | 5.606 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197 0 -24341.907 0 -24341.907 -26524.321 61217.775 216 0 -24356.409 0 -24356.409 -2980.7768 60425.029 Loop time of 1.13739 on 1 procs for 19 steps with 3306 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 = -24341.907352126 -24356.4086821157 -24356.4087249572 Force two-norm initial, final = 1751.6414 3.4252353 Force max component initial, final = 1712.0587 2.3707291 Final line search alpha, max atom move = 0.0022373053 0.0053040449 Iterations, force evaluations = 19 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1239 | 1.1239 | 1.1239 | 0.0 | 98.81 Neigh | 0.0071663 | 0.0071663 | 0.0071663 | 0.0 | 0.63 Comm | 0.0009785 | 0.0009785 | 0.0009785 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005334 | | | 0.47 Nlocal: 3306.00 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089.00 ave 7089 max 7089 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: 210992.0 ave 210992 max 210992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210992 Ave neighs/atom = 63.820932 Neighbor list builds = 1 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 19 30 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.744 | 5.744 | 5.744 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -24356.409 0 -24356.409 -2980.7768 Loop time of 2.10002e-06 on 1 procs for 0 steps with 3306 atoms 95.2% 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: 3306.00 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084.00 ave 7084 max 7084 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: 210972.0 ave 210972 max 210972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210972 Ave neighs/atom = 63.814882 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) = 5.744 | 5.744 | 5.744 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 -24356.409 -24356.409 59.45881 98.851797 10.280544 -2980.7768 -2980.7768 61.748747 -9058.9311 54.852015 2.67801 7993.6932 Loop time of 2.50002e-06 on 1 procs for 0 steps with 3306 atoms 200.0% 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: 3306.00 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084.00 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105486.0 ave 105486 max 105486 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210972.0 ave 210972 max 210972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210972 Ave neighs/atom = 63.814882 Neighbor list builds = 0 Dangerous builds = 0 3306 -24356.4087249572 eV 2.67801002123113 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17