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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -63.7036 0) to (36.7772 63.7036 6.2463) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65803 5.71667 6.2463 Created 1250 atoms create_atoms CPU = 0.00223517 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65803 5.71667 6.2463 Created 1250 atoms create_atoms CPU = 0.00231791 secs 1250 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 22 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 2479 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 14.82 | 14.82 | 14.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10291.499 0 -10291.499 4644.8012 54 0 -10368.827 0 -10368.827 -5705.4386 Loop time of 5.17464 on 1 procs for 54 steps with 2479 atoms 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10291.4985082 -10368.8173804 -10368.8268078 Force two-norm initial, final = 71.7093 0.448501 Force max component initial, final = 11.8872 0.0545914 Final line search alpha, max atom move = 1 0.0545914 Iterations, force evaluations = 54 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.05 | 5.05 | 5.05 | 0.0 | 97.59 Neigh | 0.10019 | 0.10019 | 0.10019 | 0.0 | 1.94 Comm | 0.016204 | 0.016204 | 0.016204 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008197 | | | 0.16 Nlocal: 2479 ave 2479 max 2479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21691 ave 21691 max 21691 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: 1.52805e+06 ave 1.52805e+06 max 1.52805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1528054 Ave neighs/atom = 616.399 Neighbor list builds = 2 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.82 | 14.82 | 14.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -10368.827 0 -10368.827 -5705.4386 29268.177 56 0 -10368.86 0 -10368.86 -3592.1102 29231.768 Loop time of 0.470745 on 1 procs for 2 steps with 2479 atoms 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10368.8268078 -10368.8603179 -10368.8604746 Force two-norm initial, final = 71.6571 0.459443 Force max component initial, final = 62.6888 0.0798555 Final line search alpha, max atom move = 0.000300091 2.39639e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46745 | 0.46745 | 0.46745 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002408 | | | 0.51 Nlocal: 2479 ave 2479 max 2479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21696 ave 21696 max 21696 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: 1.52026e+06 ave 1.52026e+06 max 1.52026e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520264 Ave neighs/atom = 613.257 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 14.34 | 14.34 | 14.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10368.86 0 -10368.86 -3592.1102 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2479 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 2479 ave 2479 max 2479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21696 ave 21696 max 21696 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: 1.52378e+06 ave 1.52378e+06 max 1.52378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1523776 Ave neighs/atom = 614.674 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) = 14.34 | 14.34 | 14.34 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 -10368.86 -10368.86 36.763045 127.40722 6.2409338 -3592.1102 -3592.1102 -4.3751459 -10772.004 0.048876438 2.2844226 1106.3277 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2479 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 2479 ave 2479 max 2479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21696 ave 21696 max 21696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 761888 ave 761888 max 761888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52378e+06 ave 1.52378e+06 max 1.52378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1523776 Ave neighs/atom = 614.674 Neighbor list builds = 0 Dangerous builds = 0 2479 -10368.8604746279 eV 2.28442261876057 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06