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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -46.808797 0.0000000) to (27.022987 46.808797 6.2546061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7906401 5.5720460 6.2546061 Created 676 atoms create_atoms CPU = 0.001 seconds 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7906401 5.5720460 6.2546061 Created 676 atoms create_atoms CPU = 0.000 seconds 676 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 30 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1324 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.061 | 5.061 | 5.061 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5569.4004 0 -5569.4004 -4435.5916 63 0 -5601.0658 0 -5601.0658 -18275.366 Loop time of 2.68109 on 1 procs for 63 steps with 1324 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 = -5569.40042276781 -5601.06082425067 -5601.06584066233 Force two-norm initial, final = 24.182215 0.23468405 Force max component initial, final = 5.5232141 0.032014677 Final line search alpha, max atom move = 1.0000000 0.032014677 Iterations, force evaluations = 63 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6704 | 2.6704 | 2.6704 | 0.0 | 99.60 Neigh | 0.0039952 | 0.0039952 | 0.0039952 | 0.0 | 0.15 Comm | 0.0034704 | 0.0034704 | 0.0034704 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003262 | | | 0.12 Nlocal: 1324.00 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5309.00 ave 5309 max 5309 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: 113480.0 ave 113480 max 113480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113480 Ave neighs/atom = 85.709970 Neighbor list builds = 1 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.062 | 5.062 | 5.062 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -5601.0658 0 -5601.0658 -18275.366 15823.072 71 0 -5601.7121 0 -5601.7121 -5924.1379 15705.575 Loop time of 0.247759 on 1 procs for 8 steps with 1324 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 = -5601.06584066235 -5601.71211738568 -5601.71214760666 Force two-norm initial, final = 201.00155 0.44450625 Force max component initial, final = 178.91224 0.094829890 Final line search alpha, max atom move = 0.00094208672 8.9337980e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24627 | 0.24627 | 0.24627 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002929 | 0.0002929 | 0.0002929 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001198 | | | 0.48 Nlocal: 1324.00 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5305.00 ave 5305 max 5305 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: 113552.0 ave 113552 max 113552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113552 Ave neighs/atom = 85.764350 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.200 | 5.200 | 5.200 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5601.7121 0 -5601.7121 -5924.1379 Loop time of 1.90001e-06 on 1 procs for 0 steps with 1324 atoms 105.3% 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 | | 1.9e-06 | | |100.00 Nlocal: 1324.00 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5345.00 ave 5345 max 5345 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: 113824.0 ave 113824 max 113824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113824 Ave neighs/atom = 85.969789 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) = 5.200 | 5.200 | 5.200 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 -5601.7121 -5601.7121 26.837191 93.617595 6.2511412 -5924.1379 -5924.1379 9.607391 -17790.355 8.3342836 2.2772924 981.10793 Loop time of 2.59996e-06 on 1 procs for 0 steps with 1324 atoms 153.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 1324.00 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5345.00 ave 5345 max 5345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56912.0 ave 56912 max 56912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113824.0 ave 113824 max 113824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113824 Ave neighs/atom = 85.969789 Neighbor list builds = 0 Dangerous builds = 0 1324 -5601.71214760666 eV 2.27729240755995 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03