LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -49.164 0) to (24.58 49.164 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.65027 4.65027 4.04093 Created 297 atoms create_atoms CPU = 0.000231028 secs 297 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.65027 4.65027 4.04093 Created 297 atoms create_atoms CPU = 8.51154e-05 secs 297 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 5 20 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 585 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 4.94 | 4.94 | 4.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2268.2485 0 -2268.2485 2274.4352 281 0 -2277.5579 0 -2277.5579 -3117.1253 Loop time of 2.3544 on 1 procs for 281 steps with 585 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 = -2268.24850894 -2277.55789406 -2277.55789406 Force two-norm initial, final = 17.047 1.20996e-05 Force max component initial, final = 6.44305 3.91586e-06 Final line search alpha, max atom move = 1 3.91586e-06 Iterations, force evaluations = 281 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3174 | 2.3174 | 2.3174 | 0.0 | 98.43 Neigh | 0.0037889 | 0.0037889 | 0.0037889 | 0.0 | 0.16 Comm | 0.023765 | 0.023765 | 0.023765 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00948 | | | 0.40 Nlocal: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 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: 143434 ave 143434 max 143434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143434 Ave neighs/atom = 245.186 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 : 281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.941 | 4.941 | 4.941 Mbytes Step Temp E_pair E_mol TotEng Press Volume 281 0 -2277.5579 0 -2277.5579 -3117.1253 9766.5293 1281 0 -2277.584 0 -2277.584 -689.06111 9737.4381 Loop time of 7.93244 on 1 procs for 1000 steps with 585 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2277.55789406 -2277.58402889 -2277.58402889 Force two-norm initial, final = 23.5229 0.00704332 Force max component initial, final = 18.6609 0.00663147 Final line search alpha, max atom move = 0.854834 0.0056688 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6414 | 7.6414 | 7.6414 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073397 | 0.073397 | 0.073397 | 0.0 | 0.93 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2176 | | | 2.74 Nlocal: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 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: 143502 ave 143502 max 143502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143502 Ave neighs/atom = 245.303 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.079 | 5.079 | 5.079 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2277.584 0 -2277.584 -689.06111 Loop time of 9.53674e-07 on 1 procs for 0 steps with 585 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: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 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: 143576 ave 143576 max 143576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143576 Ave neighs/atom = 245.429 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.079 | 5.079 | 5.079 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 -2277.584 -2277.584 24.560189 98.328066 4.0321391 -689.06111 -689.06111 -0.074553752 -2066.02 -1.0887544 2.5127917 373.83062 Loop time of 9.53674e-07 on 1 procs for 0 steps with 585 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: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71788 ave 71788 max 71788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143576 ave 143576 max 143576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143576 Ave neighs/atom = 245.429 Neighbor list builds = 0 Dangerous builds = 0 585 -2277.58402889367 eV 2.51279172596379 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10