LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0.0000000 -48.875004 0.0000000) to (39.903577 48.875004 8.0893016) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9196191 4.6863276 5.3928677 Created 877 atoms create_atoms CPU = 0.002 seconds 877 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9196191 4.6863276 5.3928677 Created 877 atoms create_atoms CPU = 0.002 seconds 877 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 13 30 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1728 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 13 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.057 | 5.057 | 5.057 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12747.763 0 -12747.763 -1576.203 58 0 -12840.948 0 -12840.948 -17778.772 Loop time of 2.7487 on 1 procs for 58 steps with 1728 atoms 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12747.7625256491 -12840.9359221288 -12840.9479997798 Force two-norm initial, final = 77.493347 0.38292265 Force max component initial, final = 21.432856 0.058171676 Final line search alpha, max atom move = 1.0000000 0.058171676 Iterations, force evaluations = 58 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7323 | 2.7323 | 2.7323 | 0.0 | 99.40 Neigh | 0.0087932 | 0.0087932 | 0.0087932 | 0.0 | 0.32 Comm | 0.0034602 | 0.0034602 | 0.0034602 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004175 | | | 0.15 Nlocal: 1728.00 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5202.00 ave 5202 max 5202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102262.0 ave 102262 max 102262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102262 Ave neighs/atom = 59.179398 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.057 | 5.057 | 5.057 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -12840.948 0 -12840.948 -17778.772 31552.928 63 0 -12842.209 0 -12842.209 -3238.883 31312.407 Loop time of 0.130492 on 1 procs for 5 steps with 1728 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12840.9479997798 -12842.2065701019 -12842.208778411 Force two-norm initial, final = 467.31669 5.4189584 Force max component initial, final = 340.63823 5.1281017 Final line search alpha, max atom move = 7.2116005e-05 0.00036981821 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12936 | 0.12936 | 0.12936 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002013 | 0.0002013 | 0.0002013 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009282 | | | 0.71 Nlocal: 1728.00 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5205.00 ave 5205 max 5205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102448.0 ave 102448 max 102448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102448 Ave neighs/atom = 59.287037 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 13 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.195 | 5.195 | 5.195 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12842.209 0 -12842.209 -3238.883 Loop time of 2.09996e-06 on 1 procs for 0 steps with 1728 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 1728.00 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5209.00 ave 5209 max 5209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106218.0 ave 106218 max 106218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106218 Ave neighs/atom = 61.468750 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) = 5.195 | 5.195 | 5.195 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 -12842.209 -12842.209 39.732541 97.750008 8.0621951 -3238.883 -3238.883 85.354618 -10063.516 261.51272 2.6150885 1506.8155 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1728 atoms 217.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 1728.00 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5209.00 ave 5209 max 5209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53109.0 ave 53109 max 53109 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106218.0 ave 106218 max 106218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106218 Ave neighs/atom = 61.468750 Neighbor list builds = 0 Dangerous builds = 0 1728 -12842.208778411 eV 2.61508847415645 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03