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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -47.9615 0) to (29.3681 47.9615 8.85481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33965 5.44976 5.9032 Created 1071 atoms create_atoms CPU = 0.000495911 secs 1071 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33965 5.44976 5.9032 Created 1071 atoms create_atoms CPU = 0.000386953 secs 1071 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 8 25 3 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 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 2111 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 8 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 6.031 | 6.031 | 6.031 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7387.8235 0 -7387.8235 14457.751 44 0 -7463.6502 0 -7463.6502 3694.7251 Loop time of 0.591664 on 1 procs for 44 steps with 2111 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7387.82354594 -7463.6438556 -7463.65016664 Force two-norm initial, final = 64.1833 0.208166 Force max component initial, final = 5.86455 0.0111936 Final line search alpha, max atom move = 1 0.0111936 Iterations, force evaluations = 44 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58356 | 0.58356 | 0.58356 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042655 | 0.0042655 | 0.0042655 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003835 | | | 0.65 Nlocal: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8219 ave 8219 max 8219 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: 368956 ave 368956 max 368956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368956 Ave neighs/atom = 174.778 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.031 | 6.031 | 6.031 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -7463.6502 0 -7463.6502 3694.7251 24944.615 45 0 -7463.6552 0 -7463.6552 2443.0625 24967.289 Loop time of 0.0232921 on 1 procs for 1 steps with 2111 atoms 128.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7463.65016664 -7463.65016664 -7463.65517675 Force two-norm initial, final = 30.671 2.78855 Force max component initial, final = 25.1344 2.30779 Final line search alpha, max atom move = 3.97861e-05 9.18181e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022674 | 0.022674 | 0.022674 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004761 | | | 2.04 Nlocal: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8113 ave 8113 max 8113 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: 366596 ave 366596 max 366596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366596 Ave neighs/atom = 173.66 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 8 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 6.168 | 6.168 | 6.168 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7463.6552 0 -7463.6552 2443.0625 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2111 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: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8074 ave 8074 max 8074 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: 366568 ave 366568 max 366568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366568 Ave neighs/atom = 173.647 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) = 6.168 | 6.168 | 6.168 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 -7463.6552 -7463.6552 29.379049 95.922932 8.8595406 2443.0625 2443.0625 -148.14873 7377.7318 99.604262 2.3838677 695.39093 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2111 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 | | 1.907e-06 | | |100.00 Nlocal: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8074 ave 8074 max 8074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183284 ave 183284 max 183284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366568 ave 366568 max 366568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366568 Ave neighs/atom = 173.647 Neighbor list builds = 0 Dangerous builds = 0 2111 -7463.65517674624 eV 2.38386769157117 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00