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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -37.5705 0) to (21.6893 37.5705 6.09418) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70772 5.27257 6.09418 Created 458 atoms create_atoms CPU = 0.000397921 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70772 5.27257 6.09418 Created 458 atoms create_atoms CPU = 0.000265121 secs 458 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 19 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 900 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.018 | 5.018 | 5.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3860.8103 0 -3860.8103 -1216.6304 89 0 -3890.6483 0 -3890.6483 -16694.317 Loop time of 0.671873 on 1 procs for 89 steps with 900 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3860.81033721 -3890.64499362 -3890.64833773 Force two-norm initial, final = 58.0358 0.169638 Force max component initial, final = 22.6316 0.0208446 Final line search alpha, max atom move = 1 0.0208446 Iterations, force evaluations = 89 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64751 | 0.64751 | 0.64751 | 0.0 | 96.37 Neigh | 0.014184 | 0.014184 | 0.014184 | 0.0 | 2.11 Comm | 0.0066445 | 0.0066445 | 0.0066445 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003532 | | | 0.53 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6054 ave 6054 max 6054 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: 177544 ave 177544 max 177544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177544 Ave neighs/atom = 197.271 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.018 | 5.018 | 5.018 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -3890.6483 0 -3890.6483 -16694.317 9932.0478 93 0 -3890.8236 0 -3890.8236 -6280.9073 9884.801 Loop time of 0.0327749 on 1 procs for 4 steps with 900 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 = -3890.64833773 -3890.82337149 -3890.82357165 Force two-norm initial, final = 105.235 0.36516 Force max component initial, final = 76.5465 0.112665 Final line search alpha, max atom move = 0.000578785 6.52088e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031685 | 0.031685 | 0.031685 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008433 | | | 2.57 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6054 ave 6054 max 6054 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: 177644 ave 177644 max 177644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177644 Ave neighs/atom = 197.382 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.155 | 5.155 | 5.155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3890.8236 0 -3890.8236 -6280.9073 Loop time of 1.19209e-06 on 1 procs for 0 steps with 900 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 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: 177820 ave 177820 max 177820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177820 Ave neighs/atom = 197.578 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) = 5.155 | 5.155 | 5.155 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 -3890.8236 -3890.8236 21.631546 75.141095 6.08139 -6280.9073 -6280.9073 18.212617 -18865.873 4.9382435 2.2173299 574.2556 Loop time of 1.90735e-06 on 1 procs for 0 steps with 900 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88910 ave 88910 max 88910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 177820 ave 177820 max 177820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177820 Ave neighs/atom = 197.578 Neighbor list builds = 0 Dangerous builds = 0 900 -3890.82357165093 eV 2.21732990887998 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00