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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -63.3691 0) to (25.8688 63.3691 8.96122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.20852 5.49167 5.97415 Created 1205 atoms create_atoms CPU = 0.000362873 secs 1205 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.20852 5.49167 5.97415 Created 1205 atoms create_atoms CPU = 0.000306845 secs 1205 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 = 8 35 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 37 atoms, new total = 2373 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 = 8 35 3 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) = 6.036 | 6.036 | 6.036 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9175.781 0 -9175.781 -2833.0032 999 0 -9328.4644 0 -9328.4644 -69927.719 Loop time of 14.4222 on 1 procs for 999 steps with 2373 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9175.78104507 -9328.45547382 -9328.46436265 Force two-norm initial, final = 21.1365 0.303623 Force max component initial, final = 3.46913 0.0286866 Final line search alpha, max atom move = 1 0.0286866 Iterations, force evaluations = 999 1973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.093 | 14.093 | 14.093 | 0.0 | 97.72 Neigh | 0.13416 | 0.13416 | 0.13416 | 0.0 | 0.93 Comm | 0.10195 | 0.10195 | 0.10195 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09336 | | | 0.65 Nlocal: 2373 ave 2373 max 2373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 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: 327408 ave 327408 max 327408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327408 Ave neighs/atom = 137.972 Neighbor list builds = 15 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 : 999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.038 | 6.038 | 6.038 Mbytes Step Temp E_pair E_mol TotEng Press Volume 999 0 -9328.4644 0 -9328.4644 -69927.719 29379.958 1055 0 -9378.2909 0 -9378.2909 -22119.626 28490.714 Loop time of 0.437994 on 1 procs for 56 steps with 2373 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9328.46436265 -9378.28658601 -9378.29085076 Force two-norm initial, final = 2041.67 10.0676 Force max component initial, final = 2032.98 7.53318 Final line search alpha, max atom move = 5.60814e-05 0.000422471 Iterations, force evaluations = 56 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41161 | 0.41161 | 0.41161 | 0.0 | 93.98 Neigh | 0.010165 | 0.010165 | 0.010165 | 0.0 | 2.32 Comm | 0.0032024 | 0.0032024 | 0.0032024 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01302 | | | 2.97 Nlocal: 2373 ave 2373 max 2373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8679 ave 8679 max 8679 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: 333084 ave 333084 max 333084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333084 Ave neighs/atom = 140.364 Neighbor list builds = 1 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 = 7 35 3 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) = 6.175 | 6.175 | 6.175 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9378.2909 0 -9378.2909 -22119.626 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2373 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: 2373 ave 2373 max 2373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8728 ave 8728 max 8728 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: 334184 ave 334184 max 334184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334184 Ave neighs/atom = 140.828 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) = 6.175 | 6.175 | 6.175 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 -9378.2909 -9378.2909 24.603333 126.73813 9.1369672 -22119.626 -22119.626 -202.16172 -65724.779 -431.9367 2.3561229 6121.5891 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2373 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: 2373 ave 2373 max 2373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8728 ave 8728 max 8728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167092 ave 167092 max 167092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334184 ave 334184 max 334184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334184 Ave neighs/atom = 140.828 Neighbor list builds = 0 Dangerous builds = 0 2373 -9378.29085075753 eV 2.35612286203623 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15