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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -54.4502 0) to (22.2279 54.4502 7.69997) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3347 4.71874 5.13331 Created 601 atoms create_atoms CPU = 0.000393152 secs 601 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3347 4.71874 5.13331 Created 601 atoms create_atoms CPU = 0.000273943 secs 601 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 5 22 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 1187 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 5 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.92 | 5.92 | 5.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7759.5838 0 -7759.5838 17215.561 480 0 -7918.584 0 -7918.584 -17417.489 Loop time of 6.4108 on 1 procs for 480 steps with 1187 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7759.58381128 -7918.57611352 -7918.58400141 Force two-norm initial, final = 173.445 0.534136 Force max component initial, final = 60.5247 0.142631 Final line search alpha, max atom move = 0.321641 0.0458759 Iterations, force evaluations = 480 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2316 | 6.2316 | 6.2316 | 0.0 | 97.20 Neigh | 0.10196 | 0.10196 | 0.10196 | 0.0 | 1.59 Comm | 0.05101 | 0.05101 | 0.05101 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02622 | | | 0.41 Nlocal: 1187 ave 1187 max 1187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8447 ave 8447 max 8447 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: 322954 ave 322954 max 322954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322954 Ave neighs/atom = 272.076 Neighbor list builds = 13 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 : 480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.92 | 5.92 | 5.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 480 0 -7918.584 0 -7918.584 -17417.489 18638.752 488 0 -7921.5039 0 -7921.5039 16821.627 18413.133 Loop time of 0.063345 on 1 procs for 8 steps with 1187 atoms 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7918.58400141 -7921.4973056 -7921.50393464 Force two-norm initial, final = 666.069 7.18782 Force max component initial, final = 512.757 6.52166 Final line search alpha, max atom move = 4.38791e-05 0.000286164 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06153 | 0.06153 | 0.06153 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00137 | | | 2.16 Nlocal: 1187 ave 1187 max 1187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8499 ave 8499 max 8499 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: 323736 ave 323736 max 323736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323736 Ave neighs/atom = 272.735 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 5 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 6.057 | 6.057 | 6.057 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7921.5039 0 -7921.5039 16821.627 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1187 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: 1187 ave 1187 max 1187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8577 ave 8577 max 8577 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: 327902 ave 327902 max 327902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327902 Ave neighs/atom = 276.244 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) = 6.057 | 6.057 | 6.057 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 -7921.5039 -7921.5039 22.124771 108.90033 7.6422231 16821.627 16821.627 564.83395 49671.661 228.38595 2.5325887 6165.5047 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1187 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: 1187 ave 1187 max 1187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8577 ave 8577 max 8577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163951 ave 163951 max 163951 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327902 ave 327902 max 327902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327902 Ave neighs/atom = 276.244 Neighbor list builds = 0 Dangerous builds = 0 1187 -7921.50393464355 eV 2.53258865988633 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06