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 = 4.05 4.05 4.05 Created orthogonal box = (0 -43.2463 0) to (24.9659 43.2463 7.01481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.56998 6.06908 7.01481 Created 458 atoms create_atoms CPU = 0.000308037 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.56998 6.06908 7.01481 Created 458 atoms create_atoms CPU = 0.000219107 secs 458 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 7 21 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 900 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 7 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 4.996 | 4.996 | 4.996 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2999.3371 0 -2999.3371 -1127.213 26 0 -3013.0383 0 -3013.0383 -5728.4832 Loop time of 0.126725 on 1 procs for 26 steps with 900 atoms 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2999.33711702 -3013.03588121 -3013.03833416 Force two-norm initial, final = 14.2494 0.121383 Force max component initial, final = 3.12904 0.0267191 Final line search alpha, max atom move = 1 0.0267191 Iterations, force evaluations = 26 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12032 | 0.12032 | 0.12032 | 0.0 | 94.95 Neigh | 0.0035529 | 0.0035529 | 0.0035529 | 0.0 | 2.80 Comm | 0.0016904 | 0.0016904 | 0.0016904 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001161 | | | 0.92 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5576 ave 5576 max 5576 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: 125268 ave 125268 max 125268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125268 Ave neighs/atom = 139.187 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.996 | 4.996 | 4.996 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -3013.0383 0 -3013.0383 -5728.4832 15147.54 30 0 -3013.1964 0 -3013.1964 -944.17212 15054.342 Loop time of 0.018383 on 1 procs for 4 steps with 900 atoms 108.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.03833416 -3013.19343317 -3013.19638863 Force two-norm initial, final = 72.0392 2.15381 Force max component initial, final = 55.3759 1.96256 Final line search alpha, max atom move = 0.000114515 0.000224742 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017488 | 0.017488 | 0.017488 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006859 | | | 3.73 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5563 ave 5563 max 5563 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: 125224 ave 125224 max 125224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125224 Ave neighs/atom = 139.138 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 7 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 5.134 | 5.134 | 5.134 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3013.1964 0 -3013.1964 -944.17212 Loop time of 1.90735e-06 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5572 ave 5572 max 5572 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: 125284 ave 125284 max 125284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125284 Ave neighs/atom = 139.204 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) = 5.134 | 5.134 | 5.134 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 -3013.1964 -3013.1964 24.901065 86.492534 6.9898077 -944.17212 -944.17212 208.32487 -2947.8395 -93.001754 2.6301139 706.56201 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5572 ave 5572 max 5572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125284 ave 125284 max 125284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125284 Ave neighs/atom = 139.204 Neighbor list builds = 0 Dangerous builds = 0 900 -3013.19638871888 eV 2.63011392020388 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00