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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -30.8879 0) to (10.295 30.8879 2.85532) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.95962 3.95962 2.85532 Created 79 atoms create_atoms CPU = 0.000155926 secs 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.95962 3.95962 2.85532 Created 79 atoms create_atoms CPU = 3.91006e-05 secs 79 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 = 3 17 1 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 2 atoms, new total = 156 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 = 3 17 1 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) = 4.398 | 4.398 | 4.398 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -621.06545 0 -621.06545 49428.872 23 0 -639.00229 0 -639.00229 8041.2536 Loop time of 0.0258381 on 1 procs for 23 steps with 156 atoms 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -621.065454968 -639.001689268 -639.002292183 Force two-norm initial, final = 45.0196 0.0748942 Force max component initial, final = 21.3384 0.0160447 Final line search alpha, max atom move = 1 0.0160447 Iterations, force evaluations = 23 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024966 | 0.024966 | 0.024966 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 2.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002527 | | | 0.98 Nlocal: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2604 ave 2604 max 2604 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: 21264 ave 21264 max 21264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21264 Ave neighs/atom = 136.308 Neighbor list builds = 0 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.399 | 4.399 | 4.399 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -639.00229 0 -639.00229 8041.2536 1815.9394 28 0 -639.02255 0 -639.02255 5180.5116 1818.8584 Loop time of 0.00498295 on 1 procs for 5 steps with 156 atoms 200.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -639.002292183 -639.022356457 -639.022554673 Force two-norm initial, final = 7.98674 0.178024 Force max component initial, final = 7.62301 0.1247 Final line search alpha, max atom move = 0.00162048 0.000202073 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0045288 | 0.0045288 | 0.0045288 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 2.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000345 | | | 6.92 Nlocal: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2622 ave 2622 max 2622 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: 21528 ave 21528 max 21528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21528 Ave neighs/atom = 138 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 17 1 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) = 4.537 | 4.537 | 4.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -639.02255 0 -639.02255 5180.5116 Loop time of 9.53674e-07 on 1 procs for 0 steps with 156 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: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2622 ave 2622 max 2622 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: 21544 ave 21544 max 21544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21544 Ave neighs/atom = 138.103 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) = 4.537 | 4.537 | 4.537 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 -639.02255 -639.02255 10.266108 61.775833 2.8679689 5180.5116 5180.5116 -109.53552 15736.238 -85.167241 2.3363418 73.344578 Loop time of 1.19209e-06 on 1 procs for 0 steps with 156 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 | | 1.192e-06 | | |100.00 Nlocal: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2622 ave 2622 max 2622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10772 ave 10772 max 10772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21544 ave 21544 max 21544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21544 Ave neighs/atom = 138.103 Neighbor list builds = 0 Dangerous builds = 0 156 -639.02255467323 eV 2.33634176927895 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00