LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.56184 3.56184 3.56184 Created orthogonal box = (0 -53.7861 0) to (38.03 53.7861 5.0372) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.00474 6.1331 5.0372 Created 916 atoms create_atoms CPU = 0.00147295 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.00474 6.1331 5.0372 Created 916 atoms create_atoms CPU = 0.00127006 secs 916 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 26 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 8.5097 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1820 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 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) = 6.386 | 6.386 | 6.386 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7051.9498 0 -7051.9498 15031.686 191 0 -7146.6493 0 -7146.6493 -2093.3836 Loop time of 3.60407 on 1 procs for 191 steps with 1820 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 = -7051.94982762 -7146.64252497 -7146.64930944 Force two-norm initial, final = 92.2221 0.36449 Force max component initial, final = 17.113 0.0447572 Final line search alpha, max atom move = 1 0.0447572 Iterations, force evaluations = 191 369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5093 | 3.5093 | 3.5093 | 0.0 | 97.37 Neigh | 0.039916 | 0.039916 | 0.039916 | 0.0 | 1.11 Comm | 0.033181 | 0.033181 | 0.033181 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02166 | | | 0.60 Nlocal: 1820 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11117 ave 11117 max 11117 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: 407780 ave 407780 max 407780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407780 Ave neighs/atom = 224.055 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.386 | 6.386 | 6.386 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191 0 -7146.6493 0 -7146.6493 -2093.3836 20607.034 192 0 -7146.6541 0 -7146.6541 -3116.8941 20618.753 Loop time of 0.0370009 on 1 procs for 1 steps with 1820 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 = -7146.64930944 -7146.64930944 -7146.65410356 Force two-norm initial, final = 23.7439 2.02416 Force max component initial, final = 19.0125 1.66034 Final line search alpha, max atom move = 5.2597e-05 8.73291e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035948 | 0.035948 | 0.035948 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007715 | | | 2.09 Nlocal: 1820 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11112 ave 11112 max 11112 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: 407952 ave 407952 max 407952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407952 Ave neighs/atom = 224.149 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 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) = 6.524 | 6.524 | 6.524 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7146.6541 0 -7146.6541 -3116.8941 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1820 atoms 419.4% 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: 1820 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11112 ave 11112 max 11112 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: 407936 ave 407936 max 407936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407936 Ave neighs/atom = 224.141 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) = 6.524 | 6.524 | 6.524 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 -7146.6541 -7146.6541 38.039258 107.57222 5.038836 -3116.8941 -3116.8941 -129.04814 -9307.0436 85.409284 2.3067903 1064.9974 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1820 atoms 157.3% 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: 1820 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11112 ave 11112 max 11112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203968 ave 203968 max 203968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407936 ave 407936 max 407936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407936 Ave neighs/atom = 224.141 Neighbor list builds = 0 Dangerous builds = 0 1820 -7146.6541035647 eV 2.30679026873479 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03