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 = 2.85528 2.85528 2.85528 Created orthogonal box = (0 -37.0115 0) to (21.367 37.0115 4.94549) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57863 4.40579 4.94549 Created 339 atoms create_atoms CPU = 0.000226974 secs 339 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57863 4.40579 4.94549 Created 339 atoms create_atoms CPU = 0.000179052 secs 339 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 19 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 670 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.929 | 4.929 | 4.929 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2358.9922 0 -2358.9922 155764.65 52 0 -2745.4832 0 -2745.4832 -883.46392 Loop time of 0.235497 on 1 procs for 52 steps with 670 atoms 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2358.99219409 -2745.48130422 -2745.48320987 Force two-norm initial, final = 313.555 0.241042 Force max component initial, final = 89.6203 0.0321802 Final line search alpha, max atom move = 1 0.0321802 Iterations, force evaluations = 52 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22875 | 0.22875 | 0.22875 | 0.0 | 97.13 Neigh | 0.0022099 | 0.0022099 | 0.0022099 | 0.0 | 0.94 Comm | 0.0028343 | 0.0028343 | 0.0028343 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001707 | | | 0.72 Nlocal: 670 ave 670 max 670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5118 ave 5118 max 5118 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: 112178 ave 112178 max 112178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112178 Ave neighs/atom = 167.43 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.929 | 4.929 | 4.929 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -2745.4832 0 -2745.4832 -883.46392 7822.0172 53 0 -2745.4859 0 -2745.4859 -28.321836 7818.184 Loop time of 0.00943518 on 1 procs for 1 steps with 670 atoms 106.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2745.48320987 -2745.48320987 -2745.48587315 Force two-norm initial, final = 8.29823 2.69326 Force max component initial, final = 8.10416 2.61931 Final line search alpha, max atom move = 0.000123393 0.000323206 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0091019 | 0.0091019 | 0.0091019 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002451 | | | 2.60 Nlocal: 670 ave 670 max 670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5106 ave 5106 max 5106 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: 112310 ave 112310 max 112310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112310 Ave neighs/atom = 167.627 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.066 | 5.066 | 5.066 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2745.4859 0 -2745.4859 -28.321836 Loop time of 9.53674e-07 on 1 procs for 0 steps with 670 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: 670 ave 670 max 670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5106 ave 5106 max 5106 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: 112318 ave 112318 max 112318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112318 Ave neighs/atom = 167.639 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) = 5.066 | 5.066 | 5.066 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 -2745.4859 -2745.4859 21.353567 74.023021 4.9461656 -28.321836 -28.321836 118.11897 -739.93265 536.84817 2.2594202 466.03648 Loop time of 9.53674e-07 on 1 procs for 0 steps with 670 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: 670 ave 670 max 670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5106 ave 5106 max 5106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56159 ave 56159 max 56159 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112318 ave 112318 max 112318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112318 Ave neighs/atom = 167.639 Neighbor list builds = 0 Dangerous builds = 0 670 -2745.48587314921 eV 2.25942015906322 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00