LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03207 4.03207 4.03207 Created orthogonal box = (0 -73.028 0) to (36.512 73.028 4.03207) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45268 4.45268 4.03207 Created 658 atoms create_atoms CPU = 0.000203133 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45268 4.45268 4.03207 Created 658 atoms create_atoms CPU = 9.29832e-05 secs 658 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 10 38 2 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1300 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 10 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.078 | 5.078 | 5.078 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4348.3613 0 -4348.3613 681.0522 194 0 -4359.2512 0 -4359.2512 -4221.029 Loop time of 1.05415 on 1 procs for 194 steps with 1300 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4348.36125463 -4359.25120656 -4359.25120656 Force two-norm initial, final = 17.2027 2.96219e-05 Force max component initial, final = 4.7527 5.93534e-06 Final line search alpha, max atom move = 1 5.93534e-06 Iterations, force evaluations = 194 383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0283 | 1.0283 | 1.0283 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016448 | 0.016448 | 0.016448 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009453 | | | 0.90 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8905 ave 8905 max 8905 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: 171412 ave 171412 max 171412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171412 Ave neighs/atom = 131.855 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 : 194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.078 | 5.078 | 5.078 Mbytes Step Temp E_pair E_mol TotEng Press Volume 194 0 -4359.2512 0 -4359.2512 -4221.029 21502.21 1194 0 -4359.312 0 -4359.312 -1817.4247 21436.765 Loop time of 6.58481 on 1 procs for 1000 steps with 1300 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4359.25120656 -4359.31195088 -4359.31195088 Force two-norm initial, final = 51.999 0.00198346 Force max component initial, final = 42.3699 0.00146197 Final line search alpha, max atom move = 1 0.00146197 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1872 | 6.1872 | 6.1872 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088992 | 0.088992 | 0.088992 | 0.0 | 1.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3086 | | | 4.69 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8845 ave 8845 max 8845 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: 170888 ave 170888 max 170888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170888 Ave neighs/atom = 131.452 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 10 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.216 | 5.216 | 5.216 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4359.312 0 -4359.312 -1817.4247 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8854 ave 8854 max 8854 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: 171048 ave 171048 max 171048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171048 Ave neighs/atom = 131.575 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.216 | 5.216 | 5.216 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 -4359.312 -4359.312 36.423688 146.05597 4.029545 -1817.4247 -1817.4247 0.046340118 -5452.4295 0.1091987 2.6174358 310.82625 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8854 ave 8854 max 8854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85524 ave 85524 max 85524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171048 ave 171048 max 171048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171048 Ave neighs/atom = 131.575 Neighbor list builds = 0 Dangerous builds = 0 1300 -4359.31195087588 eV 2.6174357506798 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07