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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -51.3985 0) to (36.3422 51.3985 4.03802) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93536 4.75885 4.03802 Created 649 atoms create_atoms CPU = 0.000500917 secs 649 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93536 4.75885 4.03802 Created 649 atoms create_atoms CPU = 0.00047493 secs 649 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 29 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 4 atoms, new total = 1294 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 29 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) = 5.078 | 5.078 | 5.078 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5077.4788 0 -5077.4788 26677.813 94 0 -5177.4725 0 -5177.4725 -939.57376 Loop time of 0.688089 on 1 procs for 94 steps with 1294 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5077.47882426 -5177.46813889 -5177.47249198 Force two-norm initial, final = 201.744 0.225404 Force max component initial, final = 63.7129 0.0686656 Final line search alpha, max atom move = 0.949364 0.0651886 Iterations, force evaluations = 94 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66825 | 0.66825 | 0.66825 | 0.0 | 97.12 Neigh | 0.0054228 | 0.0054228 | 0.0054228 | 0.0 | 0.79 Comm | 0.0090444 | 0.0090444 | 0.0090444 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005373 | | | 0.78 Nlocal: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9056 ave 9056 max 9056 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: 177608 ave 177608 max 177608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177608 Ave neighs/atom = 137.255 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 : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.078 | 5.078 | 5.078 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -5177.4725 0 -5177.4725 -939.57376 15085.513 96 0 -5177.4785 0 -5177.4785 -661.66988 15083.095 Loop time of 0.0240729 on 1 procs for 2 steps with 1294 atoms 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5177.47249198 -5177.47840001 -5177.4784944 Force two-norm initial, final = 15.6571 0.227173 Force max component initial, final = 13.3784 0.0697692 Final line search alpha, max atom move = 0.000397728 2.77492e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023011 | 0.023011 | 0.023011 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007882 | | | 3.27 Nlocal: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 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: 177630 ave 177630 max 177630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177630 Ave neighs/atom = 137.272 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 29 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) = 5.216 | 5.216 | 5.216 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5177.4785 0 -5177.4785 -661.66988 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1294 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: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 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: 177646 ave 177646 max 177646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177646 Ave neighs/atom = 137.284 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) = 5.216 | 5.216 | 5.216 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 -5177.4785 -5177.4785 36.358845 102.79696 4.0355257 -661.66988 -661.66988 -2.2242785 -1980.7929 -1.9924233 2.247664 534.94273 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1294 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: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88823 ave 88823 max 88823 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 177646 ave 177646 max 177646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177646 Ave neighs/atom = 137.284 Neighbor list builds = 0 Dangerous builds = 0 1294 -5177.47849439851 eV 2.24766403864681 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00