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 -56.917327 0.0000000) to (13.414589 56.917327 5.7200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0975405 6.8985796 5.7200000 Created 266 atoms create_atoms CPU = 0.001 seconds 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0975405 6.8985796 5.7200000 Created 266 atoms create_atoms CPU = 0.001 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 4 33 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 7 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 4 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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 -1745.5134 0 -1745.5134 -960.56635 35 0 -1748.8498 0 -1748.8498 -4925.9559 Loop time of 0.833804 on 1 procs for 35 steps with 522 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1745.51344288066 -1748.84830370113 -1748.84976969934 Force two-norm initial, final = 7.8305693 0.084698352 Force max component initial, final = 3.5234927 0.011471316 Final line search alpha, max atom move = 1.0000000 0.011471316 Iterations, force evaluations = 35 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83106 | 0.83106 | 0.83106 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001115 | | | 0.13 Nlocal: 522.000 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3580.00 ave 3580 max 3580 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: 40424.0 ave 40424 max 40424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40424 Ave neighs/atom = 77.440613 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 -1748.8498 0 -1748.8498 -4925.9559 8734.6981 39 0 -1748.9119 0 -1748.9119 -993.07224 8690.5831 Loop time of 0.083824 on 1 procs for 4 steps with 522 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 = -1748.84976969934 -1748.91191822588 -1748.91194144431 Force two-norm initial, final = 34.592623 0.10167267 Force max component initial, final = 24.663537 0.030243570 Final line search alpha, max atom move = 0.0039187643 0.00011851742 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083206 | 0.083206 | 0.083206 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001568 | 0.0001568 | 0.0001568 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004615 | | | 0.55 Nlocal: 522.000 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3580.00 ave 3580 max 3580 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: 41408.0 ave 41408 max 41408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41408 Ave neighs/atom = 79.325670 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 ghost atom cutoff = 7 binsize = 3.5, bins = 4 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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 -1748.9119 0 -1748.9119 -993.07224 Loop time of 2.10002e-06 on 1 procs for 0 steps with 522 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: 522.000 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3587.00 ave 3587 max 3587 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: 42844.0 ave 42844 max 42844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42844 Ave neighs/atom = 82.076628 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 -1748.9119 -1748.9119 13.378764 113.83465 5.7063504 -993.07224 -993.07224 1.5028878 -2975.1573 -5.5623318 2.5579535 333.06721 Loop time of 2.20002e-06 on 1 procs for 0 steps with 522 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 522.000 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3587.00 ave 3587 max 3587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21422.0 ave 21422 max 21422 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42844.0 ave 42844 max 42844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42844 Ave neighs/atom = 82.076628 Neighbor list builds = 0 Dangerous builds = 0 522 -1748.91194144431 eV 2.55795354516982 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01