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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -63.2375 0) to (31.6169 63.2375 3.70048) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76419 4.76419 3.70048 Created 586 atoms create_atoms CPU = 0.00019002 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.76419 4.76419 3.70048 Created 586 atoms create_atoms CPU = 0.000176907 secs 586 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 9 33 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1164 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 9 33 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.072 | 5.072 | 5.072 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4583.3891 0 -4583.3891 23205.28 69 0 -4642.798 0 -4642.798 -3434.4922 Loop time of 0.45429 on 1 procs for 69 steps with 1164 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4583.38911845 -4642.79435384 -4642.79804405 Force two-norm initial, final = 71.1708 0.276478 Force max component initial, final = 20.8977 0.0641951 Final line search alpha, max atom move = 1 0.0641951 Iterations, force evaluations = 69 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44154 | 0.44154 | 0.44154 | 0.0 | 97.19 Neigh | 0.0032539 | 0.0032539 | 0.0032539 | 0.0 | 0.72 Comm | 0.0059988 | 0.0059988 | 0.0059988 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003496 | | | 0.77 Nlocal: 1164 ave 1164 max 1164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8586 ave 8586 max 8586 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: 165320 ave 165320 max 165320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165320 Ave neighs/atom = 142.027 Neighbor list builds = 1 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.072 | 5.072 | 5.072 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -4642.798 0 -4642.798 -3434.4922 14797.246 92 0 -4644.5872 0 -4644.5872 -3557.7719 14772.238 Loop time of 0.0992301 on 1 procs for 23 steps with 1164 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4642.79804405 -4644.5835929 -4644.58720472 Force two-norm initial, final = 113.667 4.99473 Force max component initial, final = 91.2178 4.13415 Final line search alpha, max atom move = 0.0014345 0.00593044 Iterations, force evaluations = 23 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094326 | 0.094326 | 0.094326 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003777 | | | 3.81 Nlocal: 1164 ave 1164 max 1164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8646 ave 8646 max 8646 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: 168244 ave 168244 max 168244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168244 Ave neighs/atom = 144.54 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 8 33 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.209 | 5.209 | 5.209 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4644.5872 0 -4644.5872 -3557.7719 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1164 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: 1164 ave 1164 max 1164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8686 ave 8686 max 8686 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: 176296 ave 176296 max 176296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176296 Ave neighs/atom = 151.457 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) = 5.209 | 5.209 | 5.209 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 -4644.5872 -4644.5872 30.954433 126.47491 3.7732804 -3557.7719 -3557.7719 438.98975 -10901.603 -210.70242 2.2540534 510.25462 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1164 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 | | 1.192e-06 | | |100.00 Nlocal: 1164 ave 1164 max 1164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8686 ave 8686 max 8686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88148 ave 88148 max 88148 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176296 ave 176296 max 176296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176296 Ave neighs/atom = 151.457 Neighbor list builds = 0 Dangerous builds = 0 1164 -4644.58720471926 eV 2.25405339431004 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00