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 = 2.65344 2.65344 2.65344 Created orthogonal box = (0 -28.2091 0) to (28.2065 28.2091 2.65344) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.74422 3.74422 2.65344 Created 227 atoms create_atoms CPU = 0.000212908 secs 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.74422 3.74422 2.65344 Created 227 atoms create_atoms CPU = 8.98838e-05 secs 227 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 8 15 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 447 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 8 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.481 | 4.481 | 4.481 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3535.4804 0 -3535.4804 149061.49 203 0 -3724.1558 0 -3724.1558 -16979.786 Loop time of 4.62037 on 1 procs for 203 steps with 447 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3535.48040021 -3724.15279188 -3724.15578598 Force two-norm initial, final = 294.436 0.368248 Force max component initial, final = 125.154 0.033501 Final line search alpha, max atom move = 0.653395 0.0218894 Iterations, force evaluations = 203 389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5915 | 4.5915 | 4.5915 | 0.0 | 99.38 Neigh | 0.0098178 | 0.0098178 | 0.0098178 | 0.0 | 0.21 Comm | 0.01346 | 0.01346 | 0.01346 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005587 | | | 0.12 Nlocal: 447 ave 447 max 447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 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: 79044 ave 79044 max 79044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79044 Ave neighs/atom = 176.832 Neighbor list builds = 5 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 : 203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.483 | 4.483 | 4.483 Mbytes Step Temp E_pair E_mol TotEng Press Volume 203 0 -3724.1558 0 -3724.1558 -16979.786 4222.5878 208 0 -3724.3334 0 -3724.3334 1069.6655 4211.5494 Loop time of 0.0963101 on 1 procs for 5 steps with 447 atoms 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3724.15578598 -3724.33332725 -3724.33343538 Force two-norm initial, final = 89.1626 0.76971 Force max component initial, final = 88.9339 0.583352 Final line search alpha, max atom move = 0.000401499 0.000234215 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095361 | 0.095361 | 0.095361 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007184 | | | 0.75 Nlocal: 447 ave 447 max 447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 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: 79078 ave 79078 max 79078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79078 Ave neighs/atom = 176.908 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 8 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.621 | 4.621 | 4.621 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3724.3334 0 -3724.3334 1069.6655 Loop time of 9.53674e-07 on 1 procs for 0 steps with 447 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: 447 ave 447 max 447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 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: 79098 ave 79098 max 79098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79098 Ave neighs/atom = 176.953 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) = 4.621 | 4.621 | 4.621 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 -3724.3334 -3724.3334 28.247481 56.418283 2.6426662 1069.6655 1069.6655 222.24391 3104.5886 -117.83592 2.1702938 130.98311 Loop time of 1.19209e-06 on 1 procs for 0 steps with 447 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: 447 ave 447 max 447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39549 ave 39549 max 39549 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79098 ave 79098 max 79098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79098 Ave neighs/atom = 176.953 Neighbor list builds = 0 Dangerous builds = 0 447 -3724.33343537903 eV 2.17029378144392 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04