LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.58984 3.58984 3.58984 Created orthogonal box = (0 -56.5364 0) to (34.6191 56.5364 8.79327) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58373 5.47092 5.86218 Created 1489 atoms create_atoms CPU = 0.000662088 secs 1489 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58373 5.47092 5.86218 Created 1489 atoms create_atoms CPU = 0.000534058 secs 1489 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 10 30 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2952 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 10 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.956 | 6.956 | 6.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10306.583 0 -10306.583 4213.007 30 0 -10352.924 0 -10352.924 -5264.7191 Loop time of 1.24577 on 1 procs for 30 steps with 2952 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10306.5828846 -10352.914339 -10352.9244309 Force two-norm initial, final = 62.5053 0.360306 Force max component initial, final = 11.8251 0.0772446 Final line search alpha, max atom move = 1 0.0772446 Iterations, force evaluations = 30 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2278 | 1.2278 | 1.2278 | 0.0 | 98.56 Neigh | 0.011026 | 0.011026 | 0.011026 | 0.0 | 0.89 Comm | 0.0035214 | 0.0035214 | 0.0035214 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003392 | | | 0.27 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10266 ave 10266 max 10266 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: 471432 ave 471432 max 471432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471432 Ave neighs/atom = 159.699 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.956 | 6.956 | 6.956 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -10352.924 0 -10352.924 -5264.7191 34421.081 33 0 -10353.058 0 -10353.058 -1707.6507 34328.812 Loop time of 0.160477 on 1 procs for 3 steps with 2952 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10352.9244309 -10353.0567352 -10353.0584133 Force two-norm initial, final = 129.068 0.382418 Force max component initial, final = 110.564 0.0702534 Final line search alpha, max atom move = 0.000107368 7.54296e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15889 | 0.15889 | 0.15889 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001256 | | | 0.78 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10266 ave 10266 max 10266 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: 455276 ave 455276 max 455276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455276 Ave neighs/atom = 154.226 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 10 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.712 | 6.712 | 6.712 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10353.058 0 -10353.058 -1707.6507 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2952 atoms 0.0% 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 | | 2.146e-06 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10266 ave 10266 max 10266 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: 474118 ave 474118 max 474118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474118 Ave neighs/atom = 160.609 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) = 6.712 | 6.712 | 6.712 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 -10353.058 -10353.058 34.595874 113.07278 8.7755913 -1707.6507 -1707.6507 -1.7422033 -5121.5262 0.31634288 2.3049111 934.11484 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2952 atoms 0.0% 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 | | 2.146e-06 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10266 ave 10266 max 10266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237059 ave 237059 max 237059 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474118 ave 474118 max 474118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474118 Ave neighs/atom = 160.609 Neighbor list builds = 0 Dangerous builds = 0 2952 -10353.058413297 eV 2.30491105794657 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01