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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -56.917326 0.0000000) to (13.414589 56.917326 5.7200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0975404 6.8985795 5.7200000 Created 266 atoms create_atoms CPU = 0.001 seconds 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0975404 6.8985795 5.7200000 Created 266 atoms create_atoms CPU = 0.000 seconds 266 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 5 36 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 522 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 5 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.508 | 4.508 | 4.508 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1745.5575 0 -1745.5575 -889.88342 35 0 -1748.85 0 -1748.85 -4894.5589 Loop time of 0.923574 on 1 procs for 35 steps with 522 atoms 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1745.55754958108 -1748.84824876083 -1748.84997375504 Force two-norm initial, final = 7.8302516 0.095321023 Force max component initial, final = 3.5232748 0.010436483 Final line search alpha, max atom move = 1.0000000 0.010436483 Iterations, force evaluations = 35 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91617 | 0.91617 | 0.91617 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062745 | 0.0062745 | 0.0062745 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001129 | | | 0.12 Nlocal: 522.000 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3552.00 ave 3552 max 3552 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: 40020.0 ave 40020 max 40020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40020 Ave neighs/atom = 76.666667 Neighbor list builds = 0 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -1748.85 0 -1748.85 -4894.5589 8734.6977 39 0 -1748.9112 0 -1748.9112 -979.80731 8690.9558 Loop time of 0.090088 on 1 procs for 4 steps with 522 atoms 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1748.84997375504 -1748.91115207516 -1748.91116582096 Force two-norm initial, final = 34.382203 0.11643542 Force max component initial, final = 24.313104 0.035291187 Final line search alpha, max atom move = 0.0055541497 0.00019601254 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089412 | 0.089412 | 0.089412 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001561 | 0.0001561 | 0.0001561 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005197 | | | 0.58 Nlocal: 522.000 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3552.00 ave 3552 max 3552 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: 39884.0 ave 39884 max 39884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39884 Ave neighs/atom = 76.406130 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 5 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.646 | 4.646 | 4.646 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1748.9112 0 -1748.9112 -979.80731 Loop time of 2.40002e-06 on 1 procs for 0 steps with 522 atoms 125.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 522.000 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3552.00 ave 3552 max 3552 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: 39924.0 ave 39924 max 39924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39924 Ave neighs/atom = 76.482759 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) = 4.646 | 4.646 | 4.646 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 -1748.9112 -1748.9112 13.379727 113.83465 5.7061845 -979.80731 -979.80731 6.4890177 -2940.3432 -5.5677298 2.5459621 336.81634 Loop time of 2.79999e-06 on 1 procs for 0 steps with 522 atoms 178.6% 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 | | 2.8e-06 | | |100.00 Nlocal: 522.000 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3552.00 ave 3552 max 3552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19962.0 ave 19962 max 19962 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39924.0 ave 39924 max 39924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39924 Ave neighs/atom = 76.482759 Neighbor list builds = 0 Dangerous builds = 0 522 -1748.91116582096 eV 2.5459620840692 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01