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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -54.1431 0) to (44.2047 54.1431 8.96123) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44989 5.19145 5.97415 Created 1757 atoms create_atoms CPU = 0.000708103 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44989 5.19145 5.97415 Created 1757 atoms create_atoms CPU = 0.000597 secs 1757 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 45 atoms, new total = 3469 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.571 | 6.571 | 6.571 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13391.321 0 -13391.321 55.816928 925 0 -13589.691 0 -13589.691 -53971.323 Loop time of 18.6533 on 1 procs for 925 steps with 3469 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13391.321216 -13589.6772194 -13589.690576 Force two-norm initial, final = 45.9923 0.323472 Force max component initial, final = 7.83974 0.0647479 Final line search alpha, max atom move = 0.604505 0.0391404 Iterations, force evaluations = 925 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.24 | 18.24 | 18.24 | 0.0 | 97.78 Neigh | 0.17625 | 0.17625 | 0.17625 | 0.0 | 0.94 Comm | 0.11664 | 0.11664 | 0.11664 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1203 | | | 0.65 Nlocal: 3469 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10343 ave 10343 max 10343 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: 473664 ave 473664 max 473664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473664 Ave neighs/atom = 136.542 Neighbor list builds = 14 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 : 925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.573 | 6.573 | 6.573 Mbytes Step Temp E_pair E_mol TotEng Press Volume 925 0 -13589.691 0 -13589.691 -53971.323 42895.204 960 0 -13618.181 0 -13618.181 -17556.317 41719.36 Loop time of 0.400928 on 1 procs for 35 steps with 3469 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13589.690576 -13618.1757561 -13618.1808561 Force two-norm initial, final = 1815.4 3.30325 Force max component initial, final = 1750.22 0.709894 Final line search alpha, max atom move = 4.40971e-05 3.13043e-05 Iterations, force evaluations = 35 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3769 | 0.3769 | 0.3769 | 0.0 | 94.01 Neigh | 0.010678 | 0.010678 | 0.010678 | 0.0 | 2.66 Comm | 0.0024116 | 0.0024116 | 0.0024116 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01094 | | | 2.73 Nlocal: 3469 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10391 ave 10391 max 10391 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: 482664 ave 482664 max 482664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482664 Ave neighs/atom = 139.136 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.71 | 6.71 | 6.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13618.181 0 -13618.181 -17556.317 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3469 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 | | 1.907e-06 | | |100.00 Nlocal: 3469 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10370 ave 10370 max 10370 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: 484080 ave 484080 max 484080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484080 Ave neighs/atom = 139.545 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) = 6.71 | 6.71 | 6.71 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 -13618.181 -13618.181 42.740922 108.28621 9.0140628 -17556.317 -17556.317 1.9586749 -52643.488 -27.423281 2.2570462 6668.0257 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3469 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: 3469 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10370 ave 10370 max 10370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242040 ave 242040 max 242040 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484080 ave 484080 max 484080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484080 Ave neighs/atom = 139.545 Neighbor list builds = 0 Dangerous builds = 0 3469 -13618.1808560971 eV 2.25704620257955 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19