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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -38.0225 0) to (8.96113 38.0225 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97408 6.33647 5.17371 Created 151 atoms create_atoms CPU = 0.000188112 secs 151 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97408 6.33647 5.17371 Created 151 atoms create_atoms CPU = 9.29832e-05 secs 151 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 21 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 287 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 21 2 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) = 4.459 | 4.459 | 4.459 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1141.2656 0 -1141.2656 581.74163 288 0 -1153.1543 0 -1153.1543 -40931.406 Loop time of 0.525305 on 1 procs for 288 steps with 287 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1141.26561818 -1153.1531779 -1153.15430491 Force two-norm initial, final = 6.75679 0.113772 Force max component initial, final = 1.68728 0.0135464 Final line search alpha, max atom move = 1 0.0135464 Iterations, force evaluations = 288 567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50433 | 0.50433 | 0.50433 | 0.0 | 96.01 Neigh | 0.0060158 | 0.0060158 | 0.0060158 | 0.0 | 1.15 Comm | 0.010308 | 0.010308 | 0.010308 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004651 | | | 0.89 Nlocal: 287 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 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: 39082 ave 39082 max 39082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39082 Ave neighs/atom = 136.174 Neighbor list builds = 6 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 : 288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.459 | 4.459 | 4.459 Mbytes Step Temp E_pair E_mol TotEng Press Volume 288 0 -1153.1543 0 -1153.1543 -40931.406 3525.6185 473 0 -1161.3504 0 -1161.3504 -16575.882 3445.2582 Loop time of 0.221736 on 1 procs for 185 steps with 287 atoms 103.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1153.15430491 -1161.34968104 -1161.3503669 Force two-norm initial, final = 201.942 1.93754 Force max component initial, final = 201.62 1.45949 Final line search alpha, max atom move = 0.00055533 0.000810501 Iterations, force evaluations = 185 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2059 | 0.2059 | 0.2059 | 0.0 | 92.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038064 | 0.0038064 | 0.0038064 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01203 | | | 5.43 Nlocal: 287 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3095 ave 3095 max 3095 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: 38810 ave 38810 max 38810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38810 Ave neighs/atom = 135.226 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 21 2 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) = 4.599 | 4.599 | 4.599 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1161.3504 0 -1161.3504 -16575.882 Loop time of 9.53674e-07 on 1 procs for 0 steps with 287 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: 287 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3282 ave 3282 max 3282 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: 41076 ave 41076 max 41076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41076 Ave neighs/atom = 143.122 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) = 4.599 | 4.599 | 4.599 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 -1161.3504 -1161.3504 8.2759827 76.045001 5.474337 -16575.882 -16575.882 -137.07679 -48872.41 -718.159 2.4137434 632.75503 Loop time of 9.53674e-07 on 1 procs for 0 steps with 287 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: 287 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3282 ave 3282 max 3282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20538 ave 20538 max 20538 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41076 ave 41076 max 41076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41076 Ave neighs/atom = 143.122 Neighbor list builds = 0 Dangerous builds = 0 287 -1161.35036689717 eV 2.41374343843889 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00