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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -49.507 0) to (30.3148 49.507 7.69997) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.88949 4.7907 5.13331 Created 749 atoms create_atoms CPU = 0.000305176 secs 749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.88949 4.7907 5.13331 Created 749 atoms create_atoms CPU = 0.000195026 secs 749 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 20 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 23 atoms, new total = 1475 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 6.346 | 6.346 | 6.346 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9454.3239 0 -9454.3239 44198.347 297 0 -9837.8202 0 -9837.8202 -11156.886 Loop time of 4.70902 on 1 procs for 297 steps with 1475 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 = -9454.32388747 -9837.81119308 -9837.82022902 Force two-norm initial, final = 402.884 0.551208 Force max component initial, final = 75.3325 0.166125 Final line search alpha, max atom move = 0.686888 0.114109 Iterations, force evaluations = 297 573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6027 | 4.6027 | 4.6027 | 0.0 | 97.74 Neigh | 0.053811 | 0.053811 | 0.053811 | 0.0 | 1.14 Comm | 0.033399 | 0.033399 | 0.033399 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01908 | | | 0.41 Nlocal: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9114 ave 9114 max 9114 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: 402112 ave 402112 max 402112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402112 Ave neighs/atom = 272.618 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 : 297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.346 | 6.346 | 6.346 Mbytes Step Temp E_pair E_mol TotEng Press Volume 297 0 -9837.8202 0 -9837.8202 -11156.886 23112.186 301 0 -9838.0682 0 -9838.0682 -6222.2036 23071.539 Loop time of 0.0527489 on 1 procs for 4 steps with 1475 atoms 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9837.82022902 -9838.06809116 -9838.06819447 Force two-norm initial, final = 187.625 0.857037 Force max component initial, final = 187.184 0.151749 Final line search alpha, max atom move = 0.000272221 4.13091e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051414 | 0.051414 | 0.051414 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001002 | | | 1.90 Nlocal: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9060 ave 9060 max 9060 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: 402186 ave 402186 max 402186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402186 Ave neighs/atom = 272.668 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 6.482 | 6.482 | 6.482 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9838.0682 0 -9838.0682 -6222.2036 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1475 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: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9077 ave 9077 max 9077 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: 402830 ave 402830 max 402830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402830 Ave neighs/atom = 273.105 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) = 6.482 | 6.482 | 6.482 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 -9838.0682 -9838.0682 30.236512 99.014071 7.7063364 -6222.2036 -6222.2036 -9.4904048 -18647.334 -9.7860668 2.5544737 5447.7274 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1475 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: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9077 ave 9077 max 9077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201415 ave 201415 max 201415 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402830 ave 402830 max 402830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402830 Ave neighs/atom = 273.105 Neighbor list builds = 0 Dangerous builds = 0 1475 -9838.06819447458 eV 2.55447366109616 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04