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 = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -70.5511 0) to (70.5471 70.5511 3.98756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63475 5.63475 3.98756 Created 1254 atoms create_atoms CPU = 0.000469923 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63475 5.63475 3.98756 Created 1254 atoms create_atoms CPU = 0.000375986 secs 1254 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 ghost atom cutoff = 8 binsize = 4, bins = 18 36 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2476 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 ghost atom cutoff = 8 binsize = 4, bins = 18 36 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.02 | 10.02 | 10.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8337.5083 0 -8337.5083 -314.60049 499 0 -8378.5833 0 -8378.5833 -9286.3201 Loop time of 6.59226 on 1 procs for 499 steps with 2476 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8337.50834245 -8378.58325976 -8378.58325976 Force two-norm initial, final = 23.1176 7.74549e-09 Force max component initial, final = 3.92808 7.27374e-10 Final line search alpha, max atom move = 1 7.27374e-10 Iterations, force evaluations = 499 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4152 | 6.4152 | 6.4152 | 0.0 | 97.31 Neigh | 0.05361 | 0.05361 | 0.05361 | 0.0 | 0.81 Comm | 0.074863 | 0.074863 | 0.074863 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04862 | | | 0.74 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14409 ave 14409 max 14409 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: 340440 ave 340440 max 340440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340440 Ave neighs/atom = 137.496 Neighbor list builds = 6 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 : 499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.02 | 10.02 | 10.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 499 0 -8378.5833 0 -8378.5833 -9286.3201 39693.564 1499 0 -8379.3479 0 -8379.3479 -2512.0089 39400.045 Loop time of 14.2683 on 1 procs for 1000 steps with 2476 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8378.58325976 -8379.34786954 -8379.34786956 Force two-norm initial, final = 247.76 0.021595 Force max component initial, final = 200.877 0.0119558 Final line search alpha, max atom move = 0.0482593 0.000576981 Iterations, force evaluations = 1000 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.593 | 13.593 | 13.593 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14654 | 0.14654 | 0.14654 | 0.0 | 1.03 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5291 | | | 3.71 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14399 ave 14399 max 14399 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: 340560 ave 340560 max 340560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340560 Ave neighs/atom = 137.544 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 18 36 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 9.532 | 9.532 | 9.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8379.3479 0 -8379.3479 -2512.0089 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14399 ave 14399 max 14399 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: 340416 ave 340416 max 340416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340416 Ave neighs/atom = 137.486 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) = 9.532 | 9.532 | 9.532 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 -8379.3479 -8379.3479 70.591889 141.1022 3.9555614 -2512.0089 -2512.0089 -0.48648509 -7535.151 -0.38911117 2.564541 176.91356 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2476 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 | | 1.192e-06 | | |100.00 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14399 ave 14399 max 14399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170208 ave 170208 max 170208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340416 ave 340416 max 340416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340416 Ave neighs/atom = 137.486 Neighbor list builds = 0 Dangerous builds = 0 2476 -3897.78786955986 eV 2.56454102320007 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20