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 = 2.86 2.86 2.86 Created orthogonal box = (0 -37.945 0) to (13.4146 37.945 4.04465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.87803 4.31161 4.04465 Created 178 atoms create_atoms CPU = 0.000249147 secs 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.87803 4.31161 4.04465 Created 178 atoms create_atoms CPU = 0.000106096 secs 178 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 5 28 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 348 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 5 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.425 | 4.425 | 4.425 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -520.68094 0 -520.68094 6947.621 24 0 -527.69445 0 -527.69445 -5588.9736 Loop time of 0.011116 on 1 procs for 24 steps with 348 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.680936248 -527.694095117 -527.694453613 Force two-norm initial, final = 15.1126 0.0805751 Force max component initial, final = 4.23726 0.022529 Final line search alpha, max atom move = 1 0.022529 Iterations, force evaluations = 24 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010204 | 0.010204 | 0.010204 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 4.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003717 | | | 3.34 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2112 ave 2112 max 2112 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: 19968 ave 19968 max 19968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19968 Ave neighs/atom = 57.3793 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.425 | 4.425 | 4.425 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -527.69445 0 -527.69445 -5588.9736 4117.593 28 0 -527.73655 0 -527.73655 -42.210271 4099.4749 Loop time of 0.00131583 on 1 procs for 4 steps with 348 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -527.694453613 -527.736138236 -527.736553105 Force two-norm initial, final = 24.4849 0.265442 Force max component initial, final = 21.6605 0.210206 Final line search alpha, max atom move = 0.000570535 0.00011993 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 81.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 4.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001781 | | | 13.54 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2121 ave 2121 max 2121 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: 20088 ave 20088 max 20088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20088 Ave neighs/atom = 57.7241 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 5 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.563 | 4.563 | 4.563 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -527.73655 0 -527.73655 -42.210271 Loop time of 0 on 1 procs for 0 steps with 348 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 | | 0 | | | 0.00 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2121 ave 2121 max 2121 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: 20088 ave 20088 max 20088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20088 Ave neighs/atom = 57.7241 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) = 4.563 | 4.563 | 4.563 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 -527.73655 -527.73655 13.400573 75.89009 4.0310649 -42.210271 -42.210271 82.067986 -257.09821 48.39941 2.3020019 276.14733 Loop time of 1.19209e-06 on 1 procs for 0 steps with 348 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 | | 1.192e-06 | | |100.00 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2121 ave 2121 max 2121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10044 ave 10044 max 10044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20088 ave 20088 max 20088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20088 Ave neighs/atom = 57.7241 Neighbor list builds = 0 Dangerous builds = 0 348 -527.736553105026 eV 2.30200185848564 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00