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 = 2.86 2.86 2.86 Created orthogonal box = (0 -28.6028 0) to (2.86 28.6028 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.86 2.86 2.86 Created 21 atoms create_atoms CPU = 0.000138998 secs 21 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.86 2.86 2.86 Created 21 atoms create_atoms CPU = 1.28746e-05 secs 21 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 1 16 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 41 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 1 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.395 | 4.395 | 4.395 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -116.64854 0 -116.64854 437850.59 35 0 -173.43509 0 -173.43509 76679.634 Loop time of 0.01073 on 1 procs for 35 steps with 41 atoms 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -116.648535008 -173.434931373 -173.435088862 Force two-norm initial, final = 39.8003 0.0516798 Force max component initial, final = 16.9101 0.0177227 Final line search alpha, max atom move = 1 0.0177227 Iterations, force evaluations = 35 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0098054 | 0.0098054 | 0.0098054 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 6.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002182 | | | 2.03 Nlocal: 41 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2023 ave 2023 max 2023 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: 5668 ave 5668 max 5668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5668 Ave neighs/atom = 138.244 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.395 | 4.395 | 4.395 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -173.43509 0 -173.43509 76679.634 467.91934 250 0 -177.14835 0 -177.14835 -38688.485 496.28291 Loop time of 0.0352669 on 1 procs for 215 steps with 41 atoms 113.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -173.435088862 -177.148197051 -177.14835469 Force two-norm initial, final = 25.007 0.358771 Force max component initial, final = 17.7142 0.237301 Final line search alpha, max atom move = 0.00335775 0.000796796 Iterations, force evaluations = 215 217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027723 | 0.027723 | 0.027723 | 0.0 | 78.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021379 | 0.0021379 | 0.0021379 | 0.0 | 6.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005406 | | | 15.33 Nlocal: 41 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1939 ave 1939 max 1939 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: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5640 Ave neighs/atom = 137.561 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 1 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.53 | 4.53 | 4.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -177.14835 0 -177.14835 -38688.485 Loop time of 9.53674e-07 on 1 procs for 0 steps with 41 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: 41 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1609 ave 1609 max 1609 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: 5260 ave 5260 max 5260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5260 Ave neighs/atom = 128.293 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) = 4.53 | 4.53 | 4.53 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 -177.14835 -177.14835 2.5717753 57.205697 3.373316 -38688.485 -38688.485 354.19486 -117323.24 903.58996 2.4025128 31.548769 Loop time of 9.53674e-07 on 1 procs for 0 steps with 41 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: 41 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1609 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2630 ave 2630 max 2630 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5260 ave 5260 max 5260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5260 Ave neighs/atom = 128.293 Neighbor list builds = 0 Dangerous builds = 0 41 -177.14835469026 eV 2.40251276595312 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00