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 = 4.12887 4.12887 4.12887 Created orthogonal box = (0 -49.7223 0) to (49.7182 49.7223 4.12887) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45749 4.45749 4.12887 Created 582 atoms create_atoms CPU = 0.000190973 secs 582 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45749 4.45749 4.12887 Created 582 atoms create_atoms CPU = 7.79629e-05 secs 582 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 11 22 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1142 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 11 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 5.44 | 5.44 | 5.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4212.933 0 -4212.933 -9822.016 275 0 -4230.5711 0 -4230.5711 -13657.748 Loop time of 4.08305 on 1 procs for 275 steps with 1142 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4212.93301643 -4230.57108237 -4230.57108237 Force two-norm initial, final = 16.1724 2.46961e-05 Force max component initial, final = 4.92309 3.08077e-06 Final line search alpha, max atom move = 1 3.08077e-06 Iterations, force evaluations = 275 539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0328 | 4.0328 | 4.0328 | 0.0 | 98.77 Neigh | 0.0084181 | 0.0084181 | 0.0084181 | 0.0 | 0.21 Comm | 0.027892 | 0.027892 | 0.027892 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01394 | | | 0.34 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8882 ave 8882 max 8882 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: 204164 ave 204164 max 204164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204164 Ave neighs/atom = 178.778 Neighbor list builds = 2 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 : 275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.44 | 5.44 | 5.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 275 0 -4230.5711 0 -4230.5711 -13657.748 20414.002 1275 0 -4231.3923 0 -4231.3923 -2698.4762 20195.046 Loop time of 16.4664 on 1 procs for 1000 steps with 1142 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4230.57108237 -4231.39226309 -4231.39226322 Force two-norm initial, final = 212.687 0.0326967 Force max component initial, final = 157.164 0.0255238 Final line search alpha, max atom move = 0.0373803 0.000954085 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.069 | 16.069 | 16.069 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09338 | 0.09338 | 0.09338 | 0.0 | 0.57 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3041 | | | 1.85 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8786 ave 8786 max 8786 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: 203960 ave 203960 max 203960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203960 Ave neighs/atom = 178.599 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 11 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 5.577 | 5.577 | 5.577 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4231.3923 0 -4231.3923 -2698.4762 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1142 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: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8910 ave 8910 max 8910 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: 211628 ave 211628 max 211628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211628 Ave neighs/atom = 185.313 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) = 5.577 | 5.577 | 5.577 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 -4231.3923 -4231.3923 49.366371 99.44465 4.1136962 -2698.4762 -2698.4762 0.24532072 -8093.6564 -2.0174878 2.6391465 312.99373 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1142 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: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8910 ave 8910 max 8910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105814 ave 105814 max 105814 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211628 ave 211628 max 211628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211628 Ave neighs/atom = 185.313 Neighbor list builds = 0 Dangerous builds = 0 1142 -4231.39226321802 eV 2.6391465315052 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20