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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -54.5848 0) to (38.5948 54.5848 5.112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09391 5.26661 5.112 Created 916 atoms create_atoms CPU = 0.000630856 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09391 5.26661 5.112 Created 916 atoms create_atoms CPU = 0.000504971 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 15 40 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 1796 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 15 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.757 | 4.757 | 4.757 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6314.2801 0 -6314.2801 -2483.5638 52 0 -6334.4093 0 -6334.4093 -12722.217 Loop time of 0.294319 on 1 procs for 52 steps with 1796 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6314.28008478 -6334.40404352 -6334.40934409 Force two-norm initial, final = 14.6132 0.257377 Force max component initial, final = 3.21703 0.042835 Final line search alpha, max atom move = 1 0.042835 Iterations, force evaluations = 52 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2861 | 0.2861 | 0.2861 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041125 | 0.0041125 | 0.0041125 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004103 | | | 1.39 Nlocal: 1796 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6389 ave 6389 max 6389 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: 95920 ave 95920 max 95920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95920 Ave neighs/atom = 53.4076 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.758 | 4.758 | 4.758 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -6334.4093 0 -6334.4093 -12722.217 21538.782 57 0 -6334.8306 0 -6334.8306 -4163.3168 21401.633 Loop time of 0.0255921 on 1 procs for 5 steps with 1796 atoms 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6334.40934409 -6334.82997931 -6334.83063828 Force two-norm initial, final = 183.357 0.334548 Force max component initial, final = 140.136 0.0474785 Final line search alpha, max atom move = 0.000246651 1.17106e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024026 | 0.024026 | 0.024026 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001261 | | | 4.93 Nlocal: 1796 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6434 ave 6434 max 6434 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: 96792 ave 96792 max 96792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96792 Ave neighs/atom = 53.8931 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.895 | 4.895 | 4.895 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 6283.6323 0 6283.6323 -4163.3168 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1796 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: 1796 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6434 ave 6434 max 6434 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: 96856 ave 96856 max 96856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96856 Ave neighs/atom = 53.9287 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) = 4.895 | 4.895 | 4.895 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 6283.6323 -6334.8306 38.496811 109.16968 5.0923721 -4163.3168 -4163.3168 -2.8279308 -12486.594 -0.52847146 2.2505839 331.39163 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1796 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: 1796 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6434 ave 6434 max 6434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48428 ave 48428 max 48428 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96856 ave 96856 max 96856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96856 Ave neighs/atom = 53.9287 Neighbor list builds = 0 Dangerous builds = 0 1796 6283.63229894552 eV 2.25058390613227 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00