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 = 6.40011 6.40011 6.40011 Created orthogonal box = (0 -96.6459 0) to (68.3345 96.6459 9.05112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.7897 11.0203 9.05112 Created 916 atoms create_atoms CPU = 0.000777006 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 10.7897 11.0203 9.05112 Created 916 atoms create_atoms CPU = 0.000633001 secs 916 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 15 42 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1800 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 15 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.749 | 4.749 | 4.749 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7315.3175 0 -7315.3175 323238.9 1 0 -7315.3175 0 -7315.3175 323238.9 Loop time of 0.071429 on 1 procs for 1 steps with 1800 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7315.31748602 -7315.31748602 -7315.31748602 Force two-norm initial, final = 41.2796 41.2796 Force max component initial, final = 5.69694 5.69694 Final line search alpha, max atom move = 4.08694e-12 2.32831e-11 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069637 | 0.069637 | 0.069637 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008264 | | | 1.16 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5670 ave 5670 max 5670 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: 95896 ave 95896 max 95896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95896 Ave neighs/atom = 53.2756 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.749 | 4.749 | 4.749 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -7315.3175 0 -7315.3175 323238.9 119551.63 2 0 -7315.3175 0 -7315.3175 323238.9 119551.63 Loop time of 0.0646541 on 1 procs for 1 steps with 1800 atoms 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7315.31748602 -7315.31748602 -7315.31748602 Force two-norm initial, final = 34378.3 34378.3 Force max component initial, final = 24324.5 24324.5 Final line search alpha, max atom move = 9.57184e-18 2.32831e-13 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060506 | 0.060506 | 0.060506 | 0.0 | 93.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000844 | 0.000844 | 0.000844 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003304 | | | 5.11 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5670 ave 5670 max 5670 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: 95896 ave 95896 max 95896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95896 Ave neighs/atom = 53.2756 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 15 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.887 | 4.887 | 4.887 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7315.3175 0 -7315.3175 323238.9 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1800 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5670 ave 5670 max 5670 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: 95896 ave 95896 max 95896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95896 Ave neighs/atom = 53.2756 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) = 4.887 | 4.887 | 4.887 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 -7315.3175 -7315.3175 68.334453 193.29182 9.0511194 323238.9 323238.9 325573.52 318156.77 325986.41 3.8264732 3534.6798 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1800 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5670 ave 5670 max 5670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47948 ave 47948 max 47948 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95896 ave 95896 max 95896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95896 Ave neighs/atom = 53.2756 Neighbor list builds = 0 Dangerous builds = 0 1800 -749.47530074294 eV 3.82647320109322 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00