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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -61.0255 0) to (43.1491 61.0255 4.79435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.85976 5.65019 4.79435 Created 649 atoms create_atoms CPU = 0.000397921 secs 649 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.85976 5.65019 4.79435 Created 649 atoms create_atoms CPU = 0.000322104 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 5 12 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1288 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 5 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 17.77 | 17.77 | 17.77 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18921.985 0 -18921.985 7056051.1 509 0 -47464.316 0 -47464.316 -575944.36 Loop time of 12.5904 on 1 procs for 509 steps with 1288 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18921.9848215 -47464.2713461 -47464.3164937 Force two-norm initial, final = 94457 3.1363 Force max component initial, final = 22765.4 0.199122 Final line search alpha, max atom move = 0.13065 0.0260153 Iterations, force evaluations = 509 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.206 | 11.206 | 11.206 | 0.0 | 89.01 Neigh | 1.1678 | 1.1678 | 1.1678 | 0.0 | 9.28 Comm | 0.17668 | 0.17668 | 0.17668 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03978 | | | 0.32 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32542 ave 32542 max 32542 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: 2.35329e+06 ave 2.35329e+06 max 2.35329e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2353294 Ave neighs/atom = 1827.09 Neighbor list builds = 29 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 : 509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.67 | 21.67 | 21.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 509 0 -47464.316 0 -47464.316 -575944.36 25248.935 543 0 -47833.379 0 -47833.379 -293407.38 24824.178 Loop time of 0.547074 on 1 procs for 34 steps with 1288 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 = -47464.3164937 -47833.3637309 -47833.3785543 Force two-norm initial, final = 18363.1 153.642 Force max component initial, final = 17340.6 99.4529 Final line search alpha, max atom move = 3.77344e-05 0.0037528 Iterations, force evaluations = 34 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47996 | 0.47996 | 0.47996 | 0.0 | 87.73 Neigh | 0.042605 | 0.042605 | 0.042605 | 0.0 | 7.79 Comm | 0.0069597 | 0.0069597 | 0.0069597 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01755 | | | 3.21 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29258 ave 29258 max 29258 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: 2.39419e+06 ave 2.39419e+06 max 2.39419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2394188 Ave neighs/atom = 1858.84 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 5 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 20.79 | 20.79 | 20.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -47833.379 0 -47833.379 -293407.38 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29258 ave 29258 max 29258 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: 2.40773e+06 ave 2.40773e+06 max 2.40773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2407732 Ave neighs/atom = 1869.36 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) = 20.79 | 20.79 | 20.79 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 -47833.379 -47833.379 41.734217 122.05098 4.8735041 -293407.38 -293407.38 -5886.4274 -867810.95 -6524.7582 2.9769893 11668.344 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29258 ave 29258 max 29258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.20387e+06 ave 1.20387e+06 max 1.20387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.40773e+06 ave 2.40773e+06 max 2.40773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2407732 Ave neighs/atom = 1869.36 Neighbor list builds = 0 Dangerous builds = 0 1288 -47833.3785542751 eV 2.97698927128241 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13