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 -75.7335 0) to (92.7464 75.7335 15.677) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.5996 9.73634 10.4513 Created 1691 atoms create_atoms CPU = 0.000838995 secs 1691 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 10.5996 9.73634 10.4513 Created 1691 atoms create_atoms CPU = 0.000690937 secs 1691 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 = 20 33 4 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 76 atoms, new total = 3306 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 = 20 33 4 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) = 5.206 | 5.206 | 5.206 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13431.52 0 -13431.52 321249.08 1 0 -13431.52 0 -13431.52 321249.08 Loop time of 0.118785 on 1 procs for 1 steps with 3306 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13431.5202118 -13431.5202118 -13431.5202118 Force two-norm initial, final = 45.4236 45.4236 Force max component initial, final = 4.58736 4.58736 Final line search alpha, max atom move = 5.07548e-12 2.32831e-11 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11575 | 0.11575 | 0.11575 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001654 | | | 1.39 Nlocal: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6683 ave 6683 max 6683 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: 175324 ave 175324 max 175324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175324 Ave neighs/atom = 53.0321 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) = 5.206 | 5.206 | 5.206 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -13431.52 0 -13431.52 321249.08 220230.71 2 0 -13431.52 0 -13431.52 321249.08 220230.71 Loop time of 0.173884 on 1 procs for 1 steps with 3306 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13431.5202118 -13431.5202118 -13431.5202118 Force two-norm initial, final = 62612.9 62612.9 Force max component initial, final = 44355.8 44355.8 Final line search alpha, max atom move = 2.62458e-18 1.16415e-13 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16522 | 0.16522 | 0.16522 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007148 | | | 4.11 Nlocal: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6683 ave 6683 max 6683 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: 175324 ave 175324 max 175324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175324 Ave neighs/atom = 53.0321 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 = 20 33 4 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) = 5.344 | 5.344 | 5.344 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13431.52 0 -13431.52 321249.08 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3306 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: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6683 ave 6683 max 6683 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: 175324 ave 175324 max 175324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175324 Ave neighs/atom = 53.0321 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) = 5.344 | 5.344 | 5.344 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 -13431.52 -13431.52 92.746375 151.467 15.676999 321249.08 321249.08 321497.03 319562.47 322687.75 4.1194314 8477.6671 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3306 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: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6683 ave 6683 max 6683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87662 ave 87662 max 87662 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175324 ave 175324 max 175324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175324 Ave neighs/atom = 53.0321 Neighbor list builds = 0 Dangerous builds = 0 3306 -1372.25673147334 eV 4.11943139148729 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00