LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -71.7746 0) to (71.7706 71.7746 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66014 5.66014 4.03104 Created 1270 atoms create_atoms CPU = 0.000475883 secs 1270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66014 5.66014 4.03104 Created 1270 atoms create_atoms CPU = 0.000380039 secs 1270 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 19 38 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2514 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 19 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 10 | 10 | 10 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8394.6124 0 -8394.6124 1752.1098 278 0 -8431.0598 0 -8431.0598 -4542.9815 Loop time of 3.31203 on 1 procs for 278 steps with 2514 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8394.61241555 -8431.05982308 -8431.05982308 Force two-norm initial, final = 34.2095 1.31376e-05 Force max component initial, final = 5.50558 3.5406e-06 Final line search alpha, max atom move = 1 3.5406e-06 Iterations, force evaluations = 278 547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2421 | 3.2421 | 3.2421 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041932 | 0.041932 | 0.041932 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02803 | | | 0.85 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14336 ave 14336 max 14336 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: 331764 ave 331764 max 331764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331764 Ave neighs/atom = 131.967 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 : 278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10 | 10 | 10 Mbytes Step Temp E_pair E_mol TotEng Press Volume 278 0 -8431.0598 0 -8431.0598 -4542.9815 41530.171 1278 0 -8431.3241 0 -8431.3241 -1093.157 41334.909 Loop time of 12.9357 on 1 procs for 1000 steps with 2514 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8431.05982308 -8431.32409883 -8431.324099 Force two-norm initial, final = 148.277 0.0455946 Force max component initial, final = 121.228 0.0295373 Final line search alpha, max atom move = 0.128869 0.00380643 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.257 | 12.257 | 12.257 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14517 | 0.14517 | 0.14517 | 0.0 | 1.12 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5333 | | | 4.12 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14361 ave 14361 max 14361 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: 331492 ave 331492 max 331492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331492 Ave neighs/atom = 131.858 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 19 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 9.517 | 9.517 | 9.517 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8431.3241 0 -8431.3241 -1093.157 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14366 ave 14366 max 14366 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: 331800 ave 331800 max 331800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331800 Ave neighs/atom = 131.981 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.517 | 9.517 | 9.517 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 -8431.3241 -8431.3241 71.5199 143.54918 4.0261448 -1093.157 -1093.157 -1.1408925 -3277.7181 -0.61208808 2.5258465 688.03658 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2514 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 | | 2.146e-06 | | |100.00 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14366 ave 14366 max 14366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165900 ave 165900 max 165900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331800 ave 331800 max 331800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331800 Ave neighs/atom = 131.981 Neighbor list builds = 0 Dangerous builds = 0 2514 -8431.32409900327 eV 2.525846475468 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16