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 -52.498 0) to (30.3074 52.498 7.01481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.49445 6.24929 7.01481 Created 676 atoms create_atoms CPU = 0.000311852 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.49445 6.24929 7.01481 Created 676 atoms create_atoms CPU = 0.000240803 secs 676 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 7 25 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1332 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.496 | 5.496 | 5.496 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4449.9226 0 -4449.9226 -421.17866 40 0 -4462.1216 0 -4462.1216 -2429.3212 Loop time of 0.339198 on 1 procs for 40 steps with 1332 atoms 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4449.92259919 -4462.11728256 -4462.12159372 Force two-norm initial, final = 11.8107 0.152673 Force max component initial, final = 2.27382 0.0116249 Final line search alpha, max atom move = 1 0.0116249 Iterations, force evaluations = 40 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33361 | 0.33361 | 0.33361 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031989 | 0.0031989 | 0.0031989 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002387 | | | 0.70 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6864 ave 6864 max 6864 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: 231328 ave 231328 max 231328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231328 Ave neighs/atom = 173.67 Neighbor list builds = 0 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.496 | 5.496 | 5.496 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -4462.1216 0 -4462.1216 -2429.3212 22322.244 43 0 -4462.1827 0 -4462.1827 -280.99177 22261.236 Loop time of 0.0199609 on 1 procs for 3 steps with 1332 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4462.12159372 -4462.17946522 -4462.18268262 Force two-norm initial, final = 51.2322 1.21668 Force max component initial, final = 45.0293 0.924113 Final line search alpha, max atom move = 0.000172972 0.000159845 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019269 | 0.019269 | 0.019269 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005159 | | | 2.58 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6835 ave 6835 max 6835 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: 230928 ave 230928 max 230928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230928 Ave neighs/atom = 173.369 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 7 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.634 | 5.634 | 5.634 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4462.1827 0 -4462.1827 -280.99177 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6835 ave 6835 max 6835 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: 231032 ave 231032 max 231032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231032 Ave neighs/atom = 173.447 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) = 5.634 | 5.634 | 5.634 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 -4462.1827 -4462.1827 30.301761 104.9961 6.9969412 -280.99177 -280.99177 -55.716528 -720.91828 -66.340504 2.627532 962.93435 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6835 ave 6835 max 6835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115516 ave 115516 max 115516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231032 ave 231032 max 231032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231032 Ave neighs/atom = 173.447 Neighbor list builds = 0 Dangerous builds = 0 1332 -4454.08490238022 eV 2.62753201359358 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00