LAMMPS (24 Jan 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 = 3.56184 3.56184 3.56184 Created orthogonal box = (0 -56.0954 0) to (34.3491 56.0954 8.72468) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.54018 5.42824 5.81645 Created 1490 atoms create_atoms CPU = 0.00125098 secs 1490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.54018 5.42824 5.81645 Created 1490 atoms create_atoms CPU = 0.00107598 secs 1490 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 27 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 8.5097 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2952 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 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) = 7.44 | 7.44 | 7.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11485.791 0 -11485.791 3366.4565 69 0 -11580.18 0 -11580.18 -11216.879 Loop time of 2.01964 on 1 procs for 69 steps with 2952 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11485.7913454 -11580.1704313 -11580.1799987 Force two-norm initial, final = 71.9043 0.429014 Force max component initial, final = 12.1851 0.0324293 Final line search alpha, max atom move = 1 0.0324293 Iterations, force evaluations = 69 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9765 | 1.9765 | 1.9765 | 0.0 | 97.87 Neigh | 0.019366 | 0.019366 | 0.019366 | 0.0 | 0.96 Comm | 0.012464 | 0.012464 | 0.012464 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01126 | | | 0.56 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11801 ave 11801 max 11801 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: 656788 ave 656788 max 656788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656788 Ave neighs/atom = 222.489 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.44 | 7.44 | 7.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -11580.18 0 -11580.18 -11216.879 33621.911 72 0 -11580.451 0 -11580.451 -5204.4867 33508.053 Loop time of 0.0906799 on 1 procs for 3 steps with 2952 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11580.1799987 -11580.4478373 -11580.4512386 Force two-norm initial, final = 215.974 5.39916 Force max component initial, final = 185.218 5.36947 Final line search alpha, max atom move = 4.57355e-05 0.000245575 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088305 | 0.088305 | 0.088305 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001895 | | | 2.09 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11885 ave 11885 max 11885 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: 659384 ave 659384 max 659384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 659384 Ave neighs/atom = 223.369 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 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) = 7.578 | 7.578 | 7.578 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11580.451 0 -11580.451 -5204.4867 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11898 ave 11898 max 11898 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: 659750 ave 659750 max 659750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 659750 Ave neighs/atom = 223.493 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) = 7.578 | 7.578 | 7.578 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 -11580.451 -11580.451 34.312027 112.19083 8.7045324 -5204.4867 -5204.4867 256.46206 -15886.291 16.369181 2.2986898 918.77124 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 atoms 209.7% 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 | | 1.907e-06 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11898 ave 11898 max 11898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 329875 ave 329875 max 329875 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 659750 ave 659750 max 659750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 659750 Ave neighs/atom = 223.493 Neighbor list builds = 0 Dangerous builds = 0 2952 -11580.4512385794 eV 2.29868979311996 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02