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 = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -37.8201 0) to (46.3156 37.8201 8.83204) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89471 5.50058 5.88802 Created 1323 atoms create_atoms CPU = 0.000652075 secs 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89471 5.50058 5.88802 Created 1323 atoms create_atoms CPU = 0.00050211 secs 1323 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 13 20 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 45 atoms, new total = 2601 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 13 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 6.458 | 6.458 | 6.458 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10465.443 0 -10465.443 104473.65 714 0 -11008.568 0 -11008.568 -35143.945 Loop time of 11.5409 on 1 procs for 714 steps with 2601 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10465.4426456 -11008.5573664 -11008.5680778 Force two-norm initial, final = 1445.57 0.314368 Force max component initial, final = 337.395 0.0307661 Final line search alpha, max atom move = 0.876926 0.0269796 Iterations, force evaluations = 714 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.965 | 10.965 | 10.965 | 0.0 | 95.01 Neigh | 0.43147 | 0.43147 | 0.43147 | 0.0 | 3.74 Comm | 0.072951 | 0.072951 | 0.072951 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07114 | | | 0.62 Nlocal: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8812 ave 8812 max 8812 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: 404044 ave 404044 max 404044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404044 Ave neighs/atom = 155.342 Neighbor list builds = 36 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 : 714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.459 | 6.459 | 6.459 Mbytes Step Temp E_pair E_mol TotEng Press Volume 714 0 -11008.568 0 -11008.568 -35143.945 30941.47 761 0 -11049.942 0 -11049.942 -29446.776 31132.381 Loop time of 0.408379 on 1 procs for 47 steps with 2601 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11008.5680778 -11049.9392417 -11049.9416003 Force two-norm initial, final = 1617.94 2.9004 Force max component initial, final = 1374.97 0.714179 Final line search alpha, max atom move = 0.000118224 8.44333e-05 Iterations, force evaluations = 47 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38323 | 0.38323 | 0.38323 | 0.0 | 93.84 Neigh | 0.010997 | 0.010997 | 0.010997 | 0.0 | 2.69 Comm | 0.0026169 | 0.0026169 | 0.0026169 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01154 | | | 2.82 Nlocal: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8758 ave 8758 max 8758 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: 412914 ave 412914 max 412914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412914 Ave neighs/atom = 158.752 Neighbor list builds = 1 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 6.594 | 6.594 | 6.594 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11049.942 0 -11049.942 -29446.776 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2601 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: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8622 ave 8622 max 8622 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: 417212 ave 417212 max 417212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417212 Ave neighs/atom = 160.404 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) = 6.594 | 6.594 | 6.594 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 -11049.942 -11049.942 44.670002 75.640249 9.2138983 -29446.776 -29446.776 19.079957 -88321.066 -38.343138 2.392593 2165.4235 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2601 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: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8622 ave 8622 max 8622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208606 ave 208606 max 208606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417212 ave 417212 max 417212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417212 Ave neighs/atom = 160.404 Neighbor list builds = 0 Dangerous builds = 0 2601 -11049.9416003278 eV 2.39259301879516 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12