LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.99462 3.99462 3.99462 Created orthogonal box = (0 -76.321 0) to (76.317 76.321 3.99462) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64537 5.64537 3.99462 Created 1461 atoms create_atoms CPU = 0.000488043 secs 1461 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64537 5.64537 3.99462 Created 1461 atoms create_atoms CPU = 0.000380039 secs 1461 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 21 41 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2892 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 21 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 10.09 | 10.09 | 10.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9458.5367 0 -9458.5367 550.09428 192 0 -9493.4326 0 -9493.4326 -3556.655 Loop time of 6.61546 on 1 procs for 192 steps with 2892 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9458.53670862 -9493.43260437 -9493.43260437 Force two-norm initial, final = 20.0623 0.0110277 Force max component initial, final = 3.4211 0.00151739 Final line search alpha, max atom move = 6.10352e-05 9.26143e-08 Iterations, force evaluations = 192 371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5088 | 6.5088 | 6.5088 | 0.0 | 98.39 Neigh | 0.051107 | 0.051107 | 0.051107 | 0.0 | 0.77 Comm | 0.034292 | 0.034292 | 0.034292 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02128 | | | 0.32 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16163 ave 16163 max 16163 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: 381896 ave 381896 max 381896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381896 Ave neighs/atom = 132.053 Neighbor list builds = 6 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 : 192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192 0 -9493.4326 0 -9493.4326 -3556.655 46534.056 210 0 -9493.6615 0 -9493.6615 -1664.9337 46308.504 Loop time of 1.24297 on 1 procs for 18 steps with 2892 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9493.43260437 -9493.66148162 -9493.66148162 Force two-norm initial, final = 85.0754 0.0818581 Force max component initial, final = 79.5871 0.0638621 Final line search alpha, max atom move = 1.02455e-06 6.543e-08 Iterations, force evaluations = 18 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.22 | 1.22 | 1.22 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049062 | 0.0049062 | 0.0049062 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01802 | | | 1.45 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16173 ave 16173 max 16173 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: 382638 ave 382638 max 382638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382638 Ave neighs/atom = 132.309 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 21 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 9.598 | 9.598 | 9.598 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9493.6615 0 -9493.6615 -1664.9337 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16143 ave 16143 max 16143 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: 383084 ave 383084 max 383084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383084 Ave neighs/atom = 132.463 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.598 | 9.598 | 9.598 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 -9493.6615 -9493.6615 76.409062 152.64208 3.9704672 -1664.9337 -1664.9337 -1.4141491 -4995.583 2.196138 2.5453584 172.91284 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16143 ave 16143 max 16143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191542 ave 191542 max 191542 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383084 ave 383084 max 383084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383084 Ave neighs/atom = 132.463 Neighbor list builds = 0 Dangerous builds = 0 2892 -9493.6614816238 eV 2.5453584455296 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08