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 = 3.62844 3.62844 3.62844 Created orthogonal box = (0 -71.8431 0) to (43.9925 71.8431 8.88783) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.08757 5.13139 5.92522 Created 2357 atoms create_atoms CPU = 0.00100017 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.08757 5.13139 5.92522 Created 2357 atoms create_atoms CPU = 0.000877857 secs 2357 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 39 3 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 4680 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 39 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 11.52 | 11.52 | 11.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19482.948 0 -19482.948 6425.0067 1236 0 -19794.478 0 -19794.478 -25394.341 Loop time of 35.3381 on 1 procs for 1236 steps with 4680 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 = -19482.9480499 -19794.4595926 -19794.4778338 Force two-norm initial, final = 103.077 0.541685 Force max component initial, final = 14.5872 0.19337 Final line search alpha, max atom move = 0.561696 0.108615 Iterations, force evaluations = 1236 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.291 | 34.291 | 34.291 | 0.0 | 97.04 Neigh | 0.60379 | 0.60379 | 0.60379 | 0.0 | 1.71 Comm | 0.21438 | 0.21438 | 0.21438 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2291 | | | 0.65 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14012 ave 14012 max 14012 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: 696650 ave 696650 max 696650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696650 Ave neighs/atom = 148.857 Neighbor list builds = 31 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 : 1236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.9 | 11.9 | 11.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1236 0 -19794.478 0 -19794.478 -25394.341 56181.053 1275 0 -19856.068 0 -19856.068 -17606.832 56009.181 Loop time of 0.637076 on 1 procs for 39 steps with 4680 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19794.4778338 -19856.0604841 -19856.0676472 Force two-norm initial, final = 2452.03 25.2476 Force max component initial, final = 1927.44 19.5859 Final line search alpha, max atom move = 0.00098505 0.0192931 Iterations, force evaluations = 39 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59535 | 0.59535 | 0.59535 | 0.0 | 93.45 Neigh | 0.021084 | 0.021084 | 0.021084 | 0.0 | 3.31 Comm | 0.0036497 | 0.0036497 | 0.0036497 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01699 | | | 2.67 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13888 ave 13888 max 13888 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: 722294 ave 722294 max 722294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722294 Ave neighs/atom = 154.336 Neighbor list builds = 1 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 39 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 11.41 | 11.41 | 11.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19856.068 0 -19856.068 -17606.832 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4680 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: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13785 ave 13785 max 13785 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: 731560 ave 731560 max 731560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731560 Ave neighs/atom = 156.316 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) = 11.41 | 11.41 | 11.41 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 -19856.068 -19856.068 42.370851 143.68624 9.1997679 -17606.832 -17606.832 410.50552 -52651.07 -579.93033 2.234016 4600.7205 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4680 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: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13785 ave 13785 max 13785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365780 ave 365780 max 365780 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 731560 ave 731560 max 731560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731560 Ave neighs/atom = 156.316 Neighbor list builds = 0 Dangerous builds = 0 4680 -19856.0676472418 eV 2.23401601255302 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:36