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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -60.6195 0) to (60.6155 60.6195 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.29136 4.29136 4.03208 Created 906 atoms create_atoms CPU = 0.00030303 secs 906 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.29136 4.29136 4.03208 Created 906 atoms create_atoms CPU = 0.000187874 secs 906 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 17 33 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1784 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 17 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.564 | 5.564 | 5.564 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5964.9209 0 -5964.9209 -101.76291 253 0 -5981.7066 0 -5981.7066 -7986.8054 Loop time of 2.067 on 1 procs for 253 steps with 1784 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 = -5964.92093749 -5981.70659926 -5981.70659926 Force two-norm initial, final = 15.049 3.61377e-06 Force max component initial, final = 3.97302 5.71003e-07 Final line search alpha, max atom move = 1 5.71003e-07 Iterations, force evaluations = 253 497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0132 | 2.0132 | 2.0132 | 0.0 | 97.40 Neigh | 0.0055041 | 0.0055041 | 0.0055041 | 0.0 | 0.27 Comm | 0.030721 | 0.030721 | 0.030721 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0176 | | | 0.85 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 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: 187924 ave 187924 max 187924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187924 Ave neighs/atom = 105.339 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 : 253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes Step Temp E_pair E_mol TotEng Press Volume 253 0 -5981.7066 0 -5981.7066 -7986.8054 29631.636 1253 0 -5982.0795 0 -5982.0795 -2770.3203 29432.313 Loop time of 8.43014 on 1 procs for 1000 steps with 1784 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5981.70659926 -5982.07949287 -5982.07949287 Force two-norm initial, final = 154.264 0.00440374 Force max component initial, final = 115.09 0.00374581 Final line search alpha, max atom move = 1 0.00374581 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9338 | 7.9338 | 7.9338 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10762 | 0.10762 | 0.10762 | 0.0 | 1.28 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3887 | | | 4.61 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10650 ave 10650 max 10650 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: 189900 ave 189900 max 189900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189900 Ave neighs/atom = 106.446 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 16 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.7 | 5.7 | 5.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5982.0795 0 -5982.0795 -2770.3203 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 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: 201304 ave 201304 max 201304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201304 Ave neighs/atom = 112.839 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) = 5.7 | 5.7 | 5.7 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 -5982.0795 -5982.0795 60.363455 121.23905 4.0216823 -2770.3203 -2770.3203 0.032394792 -8310.7898 -0.20338075 2.5914986 344.69969 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100652 ave 100652 max 100652 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201304 ave 201304 max 201304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201304 Ave neighs/atom = 112.839 Neighbor list builds = 0 Dangerous builds = 0 1784 -5982.07949287175 eV 2.59149860255297 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10