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 = 3.56201 3.56201 3.56201 Created orthogonal box = (0 -55.6439 0) to (27.8202 55.6439 3.56201) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.01675 5.01675 3.56201 Created 490 atoms create_atoms CPU = 0.000279903 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.01675 5.01675 3.56201 Created 490 atoms create_atoms CPU = 0.000159025 secs 490 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 31 1 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 964 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.018 | 5.018 | 5.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4212.4469 0 -4212.4469 145.73607 37 0 -4233.1806 0 -4233.1806 -7090.7583 Loop time of 0.147025 on 1 procs for 37 steps with 964 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4212.446866 -4233.17777816 -4233.18063962 Force two-norm initial, final = 30.3933 0.295009 Force max component initial, final = 10.6372 0.0984931 Final line search alpha, max atom move = 1 0.0984931 Iterations, force evaluations = 37 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14361 | 0.14361 | 0.14361 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021253 | 0.0021253 | 0.0021253 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001287 | | | 0.88 Nlocal: 964 ave 964 max 964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7256 ave 7256 max 7256 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: 133280 ave 133280 max 133280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133280 Ave neighs/atom = 138.257 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.018 | 5.018 | 5.018 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -4233.1806 0 -4233.1806 -7090.7583 11028.137 49 0 -4233.8423 0 -4233.8423 -882.44348 10996.374 Loop time of 0.0466571 on 1 procs for 12 steps with 964 atoms 107.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4233.18063962 -4233.83908649 -4233.84228225 Force two-norm initial, final = 90.7519 0.560234 Force max component initial, final = 86.6017 0.100976 Final line search alpha, max atom move = 0.00021532 2.17421e-05 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044206 | 0.044206 | 0.044206 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001889 | | | 4.05 Nlocal: 964 ave 964 max 964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7271 ave 7271 max 7271 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: 133300 ave 133300 max 133300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133300 Ave neighs/atom = 138.278 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.156 | 5.156 | 5.156 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4233.8423 0 -4233.8423 -882.44348 Loop time of 1.90735e-06 on 1 procs for 0 steps with 964 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: 964 ave 964 max 964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7241 ave 7241 max 7241 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: 132712 ave 132712 max 132712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132712 Ave neighs/atom = 137.668 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) = 5.156 | 5.156 | 5.156 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 -4233.8423 -4233.8423 28.065812 111.2878 3.520662 -882.44348 -882.44348 -9.7141668 -2634.5356 -3.0807256 2.3238746 179.34086 Loop time of 2.14577e-06 on 1 procs for 0 steps with 964 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: 964 ave 964 max 964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7241 ave 7241 max 7241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66356 ave 66356 max 66356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132712 ave 132712 max 132712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132712 Ave neighs/atom = 137.668 Neighbor list builds = 0 Dangerous builds = 0 964 -4233.84228225426 eV 2.32387455530162 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00