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 = 3.1707 3.1707 3.1707 Created orthogonal box = (0 -39.2226 0) to (18.4882 39.2226 4.48405) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4377 5.38305 4.48405 Created 206 atoms create_atoms CPU = 0.000283003 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4377 5.38305 4.48405 Created 206 atoms create_atoms CPU = 0.000144005 secs 206 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 24 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 408 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.442 | 4.442 | 4.442 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4368.8029 0 -4368.8029 21073.641 42 0 -4407.5955 0 -4407.5955 6860.7945 Loop time of 6.86662 on 1 procs for 42 steps with 408 atoms 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4368.80291385 -4407.59133322 -4407.59549796 Force two-norm initial, final = 33.5554 0.223277 Force max component initial, final = 8.27551 0.030455 Final line search alpha, max atom move = 1 0.030455 Iterations, force evaluations = 42 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8637 | 6.8637 | 6.8637 | 0.0 | 99.96 Neigh | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.01 Comm | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007927 | | | 0.01 Nlocal: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2433 ave 2433 max 2433 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: 26284 ave 26284 max 26284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26284 Ave neighs/atom = 64.4216 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.442 | 4.442 | 4.442 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -4407.5955 0 -4407.5955 6860.7945 6503.2518 44 0 -4407.633 0 -4407.633 281.43617 6519.1931 Loop time of 0.408741 on 1 procs for 2 steps with 408 atoms 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4407.59549796 -4407.63149804 -4407.63302654 Force two-norm initial, final = 43.4291 0.948902 Force max component initial, final = 31.3805 0.746878 Final line search alpha, max atom move = 0.000143686 0.000107316 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40848 | 0.40848 | 0.40848 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002079 | | | 0.05 Nlocal: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2448 ave 2448 max 2448 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: 26364 ave 26364 max 26364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26364 Ave neighs/atom = 64.6176 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.58 | 4.58 | 4.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4407.633 0 -4407.633 281.43617 Loop time of 1.90735e-06 on 1 procs for 0 steps with 408 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: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2448 ave 2448 max 2448 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: 26356 ave 26356 max 26356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26356 Ave neighs/atom = 64.598 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) = 4.58 | 4.58 | 4.58 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 -4407.633 -4407.633 18.511908 78.445117 4.4892806 281.43617 281.43617 132.14468 895.93303 -183.76922 2.3524183 290.81 Loop time of 9.53674e-07 on 1 procs for 0 steps with 408 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 | | 9.537e-07 | | |100.00 Nlocal: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2448 ave 2448 max 2448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26356 ave 26356 max 26356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26356 Ave neighs/atom = 64.598 Neighbor list builds = 0 Dangerous builds = 0 408 -1256.1509962285 eV 2.35241832844259 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07