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 = 4.032 4.032 4.032 Created orthogonal box = (0 -69.3732 0) to (34.6846 69.3732 4.032) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62453 5.62453 4.032 Created 594 atoms create_atoms CPU = 0.00031209 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62453 5.62453 4.032 Created 594 atoms create_atoms CPU = 0.000174999 secs 594 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 8 32 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1170 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 8 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 5.465 | 5.465 | 5.465 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3910.3189 0 -3910.3189 -969.30764 337 0 -3921.9097 0 -3921.9097 -5868.4463 Loop time of 3.24553 on 1 procs for 337 steps with 1170 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3910.31890609 -3921.90970047 -3921.90970047 Force two-norm initial, final = 15.2034 1.50108e-05 Force max component initial, final = 5.11917 3.6149e-06 Final line search alpha, max atom move = 1 3.6149e-06 Iterations, force evaluations = 337 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1745 | 3.1745 | 3.1745 | 0.0 | 97.81 Neigh | 0.014687 | 0.014687 | 0.014687 | 0.0 | 0.45 Comm | 0.037739 | 0.037739 | 0.037739 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01864 | | | 0.57 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9678 ave 9678 max 9678 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: 205036 ave 205036 max 205036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205036 Ave neighs/atom = 175.244 Neighbor list builds = 3 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 : 337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.465 | 5.465 | 5.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 337 0 -3921.9097 0 -3921.9097 -5868.4463 19403.43 1337 0 -3922.066 0 -3922.066 -1604.3811 19299.312 Loop time of 9.67324 on 1 procs for 1000 steps with 1170 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 = -3921.90970047 -3922.06603772 -3922.06603772 Force two-norm initial, final = 81.8382 0.0068285 Force max component initial, final = 58.2214 0.00675907 Final line search alpha, max atom move = 1 0.00675907 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2541 | 9.2541 | 9.2541 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099157 | 0.099157 | 0.099157 | 0.0 | 1.03 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.32 | | | 3.31 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9619 ave 9619 max 9619 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: 204984 ave 204984 max 204984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204984 Ave neighs/atom = 175.2 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 8 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 5.603 | 5.603 | 5.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3922.066 0 -3922.066 -1604.3811 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1170 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: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9646 ave 9646 max 9646 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: 205156 ave 205156 max 205156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205156 Ave neighs/atom = 175.347 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) = 5.603 | 5.603 | 5.603 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 -3922.066 -3922.066 34.616861 138.74637 4.018209 -1604.3811 -1604.3811 -0.56002383 -4812.6378 0.054689077 2.5859078 499.35417 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1170 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 | | 1.907e-06 | | |100.00 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9646 ave 9646 max 9646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102578 ave 102578 max 102578 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205156 ave 205156 max 205156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205156 Ave neighs/atom = 175.347 Neighbor list builds = 0 Dangerous builds = 0 1170 -3922.06603772258 eV 2.58590783143722 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13