LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5196183 3.5196183 3.5196183 Created orthogonal box = (0.0000000 -37.579240 0.0000000) to (26.572536 37.579240 4.9774920) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0604029 5.9335643 4.9774920 Created 456 atoms using lattice units in orthogonal box = (0.0000000 -37.579240 0.0000000) to (26.572536 37.579240 4.9774920) create_atoms CPU = 0.001 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0604029 5.9335643 4.9774920 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -37.579240 0.0000000) to (26.572536 37.579240 4.9774920) create_atoms CPU = 0.001 seconds 458 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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 8 20 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 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 912 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_593762436933_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 8 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 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) = 4.987 | 4.987 | 4.987 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3867.4708 0 -3867.4708 52098.786 99 0 -4042.1239 0 -4042.1239 8829.6297 Loop time of 1.51626 on 1 procs for 99 steps with 912 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3867.47079689848 -4042.12036268592 -4042.12393168651 Force two-norm initial, final = 326.85268 0.20714590 Force max component initial, final = 106.95747 0.044218197 Final line search alpha, max atom move = 1.0000000 0.044218197 Iterations, force evaluations = 99 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4865 | 1.4865 | 1.4865 | 0.0 | 98.04 Neigh | 0.0094186 | 0.0094186 | 0.0094186 | 0.0 | 0.62 Comm | 0.010951 | 0.010951 | 0.010951 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009392 | | | 0.62 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5977.00 ave 5977 max 5977 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: 157440.0 ave 157440 max 157440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157440 Ave neighs/atom = 172.63158 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 8 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.992 | 4.992 | 4.992 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99 0 -4042.1239 0 -4042.1239 8829.6297 9940.8052 104 0 -4042.3092 0 -4042.3092 29.48008 9991.4666 Loop time of 0.0667194 on 1 procs for 5 steps with 912 atoms 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4042.1239316865 -4042.30879876325 -4042.30916255706 Force two-norm initial, final = 101.80989 0.75022044 Force max component initial, final = 84.739411 0.64742034 Final line search alpha, max atom move = 0.00039794970 0.00025764073 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064321 | 0.064321 | 0.064321 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042622 | 0.00042622 | 0.00042622 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001972 | | | 2.96 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6384.00 ave 6384 max 6384 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: 157604.0 ave 157604 max 157604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157604 Ave neighs/atom = 172.81140 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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 8 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.130 | 5.130 | 5.130 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4042.3092 0 -4042.3092 29.48008 Loop time of 1.85e-06 on 1 procs for 0 steps with 912 atoms 162.2% 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 | | 1.85e-06 | | |100.00 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6366.00 ave 6366 max 6366 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: 157252.0 ave 157252 max 157252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157252 Ave neighs/atom = 172.42544 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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 8 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.130 | 5.130 | 5.130 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 -4042.3092 -4042.3092 26.586498 75.454732 4.9805995 29.48008 29.48008 103.87131 21.392867 -36.823935 2.2997408 724.42562 Loop time of 2.405e-06 on 1 procs for 0 steps with 912 atoms 207.9% 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 | | 2.405e-06 | | |100.00 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6366.00 ave 6366 max 6366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78626.0 ave 78626 max 78626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157252.0 ave 157252 max 157252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157252 Ave neighs/atom = 172.42544 Neighbor list builds = 0 Dangerous builds = 0 912 -4042.30916255706 eV 2.29974084215381 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01