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 = 3.52 3.52 3.52 Created orthogonal box = (0 -60.9717 0) to (24.8902 60.9717 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97364 5.28391 5.74814 Created 1203 atoms create_atoms CPU = 0.000638008 secs 1203 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97364 5.28391 5.74814 Created 1203 atoms create_atoms CPU = 0.000511885 secs 1203 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 36 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2384 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 36 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.002 | 6.002 | 6.002 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10543.16 0 -10543.16 4242.8127 30 0 -10582.639 0 -10582.639 -7330.0705 Loop time of 0.240284 on 1 procs for 30 steps with 2384 atoms 104.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10543.160068 -10582.6298945 -10582.6391475 Force two-norm initial, final = 42.7779 0.399188 Force max component initial, final = 7.63662 0.040667 Final line search alpha, max atom move = 1 0.040667 Iterations, force evaluations = 30 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22854 | 0.22854 | 0.22854 | 0.0 | 95.11 Neigh | 0.007 | 0.007 | 0.007 | 0.0 | 2.91 Comm | 0.002363 | 0.002363 | 0.002363 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00238 | | | 0.99 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 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: 315064 ave 315064 max 315064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315064 Ave neighs/atom = 132.158 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) = 6.002 | 6.002 | 6.002 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -10582.639 0 -10582.639 -7330.0705 26170.035 33 0 -10582.824 0 -10582.824 -1558.3033 26085.01 Loop time of 0.036809 on 1 procs for 3 steps with 2384 atoms 108.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10582.6391475 -10582.8233479 -10582.8241146 Force two-norm initial, final = 158.509 0.423112 Force max component initial, final = 122.081 0.0418757 Final line search alpha, max atom move = 0.000168738 7.06602e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035167 | 0.035167 | 0.035167 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001333 | | | 3.62 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8228 ave 8228 max 8228 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: 315036 ave 315036 max 315036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315036 Ave neighs/atom = 132.146 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 36 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.14 | 6.14 | 6.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10582.824 0 -10582.824 -1558.3033 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8228 ave 8228 max 8228 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: 315228 ave 315228 max 315228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315228 Ave neighs/atom = 132.227 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) = 6.14 | 6.14 | 6.14 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 -10582.824 -10582.824 24.858511 121.94342 8.6051321 -1558.3033 -1558.3033 0.043585902 -4673.0402 -1.9131596 2.3535542 853.88773 Loop time of 2.86102e-06 on 1 procs for 0 steps with 2384 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 | | 2.861e-06 | | |100.00 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8228 ave 8228 max 8228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157614 ave 157614 max 157614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315228 ave 315228 max 315228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315228 Ave neighs/atom = 132.227 Neighbor list builds = 0 Dangerous builds = 0 2384 -10582.8241145786 eV 2.35355418609879 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00