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 -44.4428 0) to (6.28465 44.4428 5.13139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.28465 5.92522 5.13139 Created 122 atoms create_atoms CPU = 0.000302076 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.28465 5.92522 5.13139 Created 122 atoms create_atoms CPU = 0.000159025 secs 122 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 = 2 24 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 242 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 = 2 24 2 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) = 4.47 | 4.47 | 4.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -953.71621 0 -953.71621 101116.61 263 0 -1017.3981 0 -1017.3981 -5748.1186 Loop time of 0.372013 on 1 procs for 263 steps with 242 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -953.716211791 -1017.39717436 -1017.39814552 Force two-norm initial, final = 99.9465 0.103183 Force max component initial, final = 25.9552 0.0190012 Final line search alpha, max atom move = 1 0.0190012 Iterations, force evaluations = 263 503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35511 | 0.35511 | 0.35511 | 0.0 | 95.46 Neigh | 0.0046496 | 0.0046496 | 0.0046496 | 0.0 | 1.25 Comm | 0.0090041 | 0.0090041 | 0.0090041 | 0.0 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003247 | | | 0.87 Nlocal: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3555 ave 3555 max 3555 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: 36722 ave 36722 max 36722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36722 Ave neighs/atom = 151.744 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 : 263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press Volume 263 0 -1017.3981 0 -1017.3981 -5748.1186 2866.4695 270 0 -1017.4825 0 -1017.4825 -11900.418 2877.1871 Loop time of 0.00956321 on 1 procs for 7 steps with 242 atoms 104.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1017.39814552 -1017.48242649 -1017.48249995 Force two-norm initial, final = 28.9009 0.324643 Force max component initial, final = 28.8993 0.226298 Final line search alpha, max atom move = 0.00136359 0.000308578 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0088334 | 0.0088334 | 0.0088334 | 0.0 | 92.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005336 | | | 5.58 Nlocal: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3573 ave 3573 max 3573 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: 36848 ave 36848 max 36848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36848 Ave neighs/atom = 152.264 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 2 24 2 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) = 4.61 | 4.61 | 4.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1017.4825 0 -1017.4825 -11900.418 Loop time of 9.53674e-07 on 1 procs for 0 steps with 242 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: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3573 ave 3573 max 3573 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: 36790 ave 36790 max 36790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36790 Ave neighs/atom = 152.025 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) = 4.61 | 4.61 | 4.61 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 -1017.4825 -1017.4825 6.3213924 88.885576 5.1206379 -11900.418 -11900.418 126.75224 -35799.485 -28.521809 2.4128542 462.72655 Loop time of 9.53674e-07 on 1 procs for 0 steps with 242 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: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3573 ave 3573 max 3573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18395 ave 18395 max 18395 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36790 ave 36790 max 36790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36790 Ave neighs/atom = 152.025 Neighbor list builds = 0 Dangerous builds = 0 242 -1017.48249995185 eV 2.41285421348948 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00