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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -60.995816 0.0000000) to (24.900000 60.995816 8.6256130) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9760000 5.2859989 5.7504087 Created 1203 atoms create_atoms CPU = 0.001 seconds 1203 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9760000 5.2859989 5.7504087 Created 1203 atoms create_atoms CPU = 0.001 seconds 1203 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 ghost atom cutoff = 6 binsize = 3, bins = 9 41 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2384 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 ghost atom cutoff = 6 binsize = 3, bins = 9 41 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.165 | 5.165 | 5.165 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10542.67 0 -10542.67 3704.8988 25 0 -10575.272 0 -10575.272 -6878.5167 Loop time of 2.26216 on 1 procs for 25 steps with 2384 atoms 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10542.6699517661 -10575.261987227 -10575.2718695603 Force two-norm initial, final = 41.634053 0.33611814 Force max component initial, final = 7.1909348 0.053472843 Final line search alpha, max atom move = 1.0000000 0.053472843 Iterations, force evaluations = 25 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2527 | 2.2527 | 2.2527 | 0.0 | 99.58 Neigh | 0.0051516 | 0.0051516 | 0.0051516 | 0.0 | 0.23 Comm | 0.0020587 | 0.0020587 | 0.0020587 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002226 | | | 0.10 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002.00 ave 7002 max 7002 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: 185462.0 ave 185462 max 185462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185462 Ave neighs/atom = 77.794463 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.166 | 5.166 | 5.166 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -10575.272 0 -10575.272 -6878.5167 26201.09 28 0 -10575.413 0 -10575.413 -2021.1615 26132.205 Loop time of 0.35063 on 1 procs for 3 steps with 2384 atoms 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10575.2718695603 -10575.4109339257 -10575.4126129512 Force two-norm initial, final = 137.29233 0.34411758 Force max component initial, final = 118.86963 0.054894548 Final line search alpha, max atom move = 9.3472598e-05 5.1311360e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34935 | 0.34935 | 0.34935 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002623 | 0.0002623 | 0.0002623 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001013 | | | 0.29 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029.00 ave 7029 max 7029 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: 185860.0 ave 185860 max 185860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185860 Ave neighs/atom = 77.961409 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 ghost atom cutoff = 6 binsize = 3, bins = 9 41 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.304 | 5.304 | 5.304 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10575.413 0 -10575.413 -2021.1615 Loop time of 1.8e-06 on 1 procs for 0 steps with 2384 atoms 166.7% 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 | | 1.8e-06 | | |100.00 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029.00 ave 7029 max 7029 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: 185876.0 ave 185876 max 185876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185876 Ave neighs/atom = 77.968121 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) = 5.304 | 5.304 | 5.304 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 -10575.413 -10575.413 24.884165 121.99163 8.6084102 -2021.1615 -2021.1615 -1.5622351 -6061.6545 -0.26789881 2.3087586 653.14129 Loop time of 2.3e-06 on 1 procs for 0 steps with 2384 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029.00 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92938.0 ave 92938 max 92938 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185876.0 ave 185876 max 185876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185876 Ave neighs/atom = 77.968121 Neighbor list builds = 0 Dangerous builds = 0 2384 -10575.4126129512 eV 2.30875863065401 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02