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 = 3.6111526 3.6111526 3.6111526 Created orthogonal box = (0.0000000 -58.231698 0.0000000) to (29.114043 58.231698 3.6111526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9269919 4.9269919 3.6111526 Created 522 atoms create_atoms CPU = 0.000 seconds 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9269919 4.9269919 3.6111526 Created 522 atoms create_atoms CPU = 0.000 seconds 522 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 44 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 9 atoms, new total = 1035 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.352 | 5.352 | 5.352 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4348.7237 0 -4348.7237 6618.2137 49 0 -4381.5738 0 -4381.5738 -2638.3524 Loop time of 2.44825 on 1 procs for 49 steps with 1035 atoms 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4348.72365922511 -4381.56962408592 -4381.5738080497 Force two-norm initial, final = 43.059995 0.33295162 Force max component initial, final = 11.570499 0.14404248 Final line search alpha, max atom move = 0.91308080 0.13152242 Iterations, force evaluations = 49 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4292 | 2.4292 | 2.4292 | 0.0 | 99.22 Neigh | 0.01381 | 0.01381 | 0.01381 | 0.0 | 0.56 Comm | 0.0030827 | 0.0030827 | 0.0030827 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002116 | | | 0.09 Nlocal: 1035.00 ave 1035 max 1035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5109.00 ave 5109 max 5109 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: 55678.0 ave 55678 max 55678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55678 Ave neighs/atom = 53.795169 Neighbor list builds = 1 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.352 | 5.352 | 5.352 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -4381.5738 0 -4381.5738 -2638.3524 12244.409 52 0 -4381.6022 0 -4381.6022 -1178.2372 12233.593 Loop time of 0.129017 on 1 procs for 3 steps with 1035 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 = -4381.5738080497 -4381.60088618076 -4381.60221928316 Force two-norm initial, final = 26.457267 4.4529048 Force max component initial, final = 26.451729 4.1700395 Final line search alpha, max atom move = 0.00018563552 0.00077410744 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12837 | 0.12837 | 0.12837 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001484 | 0.0001484 | 0.0001484 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000498 | | | 0.39 Nlocal: 1035.00 ave 1035 max 1035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5113.00 ave 5113 max 5113 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: 55702.0 ave 55702 max 55702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55702 Ave neighs/atom = 53.818357 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.490 | 5.490 | 5.490 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4381.6022 0 -4381.6022 -1178.2372 Loop time of 2e-06 on 1 procs for 0 steps with 1035 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1035.00 ave 1035 max 1035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5117.00 ave 5117 max 5117 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: 55710.0 ave 55710 max 55710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55710 Ave neighs/atom = 53.826087 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) = 5.490 | 5.490 | 5.490 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 -4381.6022 -4381.6022 29.054212 116.4634 3.6153928 -1178.2372 -1178.2372 199.12176 -4280.6052 546.77183 2.2628688 190.84865 Loop time of 2.1e-06 on 1 procs for 0 steps with 1035 atoms 142.9% 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: 1035.00 ave 1035 max 1035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5117.00 ave 5117 max 5117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855.0 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55710.0 ave 55710 max 55710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55710 Ave neighs/atom = 53.826087 Neighbor list builds = 0 Dangerous builds = 0 1035 -4381.60221928316 eV 2.26286883206697 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02