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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -42.2578 0) to (34.501 42.2578 6.99409) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.25355 4.05184 4.66273 Created 878 atoms create_atoms CPU = 0.000281096 secs 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.25355 4.05184 4.66273 Created 878 atoms create_atoms CPU = 0.000184059 secs 878 atoms in group lower Displacing atoms ... 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 24 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1732 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.558 | 5.558 | 5.558 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7000.2021 0 -7000.2021 15101.508 93 0 -7101.7089 0 -7101.7089 -9870.7428 Loop time of 0.81853 on 1 procs for 93 steps with 1732 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7000.20211321 -7101.70264384 -7101.70889438 Force two-norm initial, final = 215.391 0.2558 Force max component initial, final = 62.3257 0.0379326 Final line search alpha, max atom move = 1 0.0379326 Iterations, force evaluations = 93 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7979 | 0.7979 | 0.7979 | 0.0 | 97.48 Neigh | 0.007349 | 0.007349 | 0.007349 | 0.0 | 0.90 Comm | 0.0068538 | 0.0068538 | 0.0068538 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006427 | | | 0.79 Nlocal: 1732 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 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: 235580 ave 235580 max 235580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235580 Ave neighs/atom = 136.016 Neighbor list builds = 1 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.559 | 5.559 | 5.559 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -7101.7089 0 -7101.7089 -9870.7428 20393.889 97 0 -7102.003 0 -7102.003 -1662.1396 20295.855 Loop time of 0.036021 on 1 procs for 4 steps with 1732 atoms 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7101.70889438 -7102.00294779 -7102.00295827 Force two-norm initial, final = 172.378 0.512722 Force max component initial, final = 128.189 0.278128 Final line search alpha, max atom move = 0.0046975 0.00130651 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034747 | 0.034747 | 0.034747 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001025 | | | 2.85 Nlocal: 1732 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6938 ave 6938 max 6938 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: 235068 ave 235068 max 235068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235068 Ave neighs/atom = 135.721 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.697 | 5.697 | 5.697 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7102.003 0 -7102.003 -1662.1396 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1732 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: 1732 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6938 ave 6938 max 6938 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: 235340 ave 235340 max 235340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235340 Ave neighs/atom = 135.878 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) = 5.697 | 5.697 | 5.697 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 -7102.003 -7102.003 34.423408 84.51561 6.9761619 -1662.1396 -1662.1396 -21.906302 -4985.7801 21.267704 2.2500524 1134.989 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1732 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: 1732 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6938 ave 6938 max 6938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117670 ave 117670 max 117670 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235340 ave 235340 max 235340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235340 Ave neighs/atom = 135.878 Neighbor list builds = 0 Dangerous builds = 0 1732 -7102.00295827139 eV 2.25005236385762 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00