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 = 3.52 3.52 3.52 Created orthogonal box = (0 -42.6813 0) to (34.8462 42.6813 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.97803 4.93552 5.74814 Created 1184 atoms create_atoms CPU = 0.000339031 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.97803 4.93552 5.74814 Created 1184 atoms create_atoms CPU = 0.000223875 secs 1184 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 23 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.436 | 6.436 | 6.436 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10216.49 0 -10216.49 3015.0227 83 0 -10278.905 0 -10278.905 -8571.8773 Loop time of 1.2137 on 1 procs for 83 steps with 2320 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 = -10216.4903772 -10278.8960482 -10278.9054738 Force two-norm initial, final = 46.0755 0.32657 Force max component initial, final = 7.9817 0.0348343 Final line search alpha, max atom move = 1 0.0348343 Iterations, force evaluations = 83 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1784 | 1.1784 | 1.1784 | 0.0 | 97.09 Neigh | 0.019056 | 0.019056 | 0.019056 | 0.0 | 1.57 Comm | 0.0082092 | 0.0082092 | 0.0082092 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008033 | | | 0.66 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8496 ave 8496 max 8496 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: 402256 ave 402256 max 402256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402256 Ave neighs/atom = 173.386 Neighbor list builds = 2 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -10278.905 0 -10278.905 -8571.8773 25647.278 86 0 -10279.154 0 -10279.154 -1675.9871 25547.439 Loop time of 0.0310869 on 1 procs for 3 steps with 2320 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10278.9054738 -10279.1540459 -10279.1541394 Force two-norm initial, final = 180.473 1.02598 Force max component initial, final = 133.989 0.919076 Final line search alpha, max atom move = 0.000328205 0.000301645 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030159 | 0.030159 | 0.030159 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00072 | | | 2.32 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8810 ave 8810 max 8810 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: 402928 ave 402928 max 402928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402928 Ave neighs/atom = 173.676 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.583 | 6.583 | 6.583 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10279.154 0 -10279.154 -1675.9871 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8816 ave 8816 max 8816 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: 402992 ave 402992 max 402992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402992 Ave neighs/atom = 173.703 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) = 6.583 | 6.583 | 6.583 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 -10279.154 -10279.154 34.780702 85.362513 8.604821 -1675.9871 -1675.9871 -14.35719 -5071.1265 57.522508 2.2519643 1412.3398 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2320 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 | | 2.146e-06 | | |100.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8816 ave 8816 max 8816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201496 ave 201496 max 201496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402992 ave 402992 max 402992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402992 Ave neighs/atom = 173.703 Neighbor list builds = 0 Dangerous builds = 0 2320 -10279.1541393863 eV 2.25196432844014 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01