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 -52.085595 0.0000000) to (42.527710 52.085595 8.6212690) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2431423 4.9945091 5.7475127 Created 1750 atoms using lattice units in orthogonal box = (0.0000000 -52.085595 0.0000000) to (42.527710 52.085595 8.6212690) create_atoms CPU = 0.002 seconds 1750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2431423 4.9945091 5.7475127 Created 1758 atoms using lattice units in orthogonal box = (0.0000000 -52.085595 0.0000000) to (42.527710 52.085595 8.6212690) create_atoms CPU = 0.002 seconds 1758 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 = 12 28 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 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 3504 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 = 12 28 3 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) = 7.396 | 7.396 | 7.396 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14195.432 0 -14195.432 79724.55 86 0 -15534.118 0 -15534.118 10262.983 Loop time of 4.06125 on 1 procs for 86 steps with 3504 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14195.4322314929 -15534.1041193348 -15534.1181202647 Force two-norm initial, final = 1270.4936 0.41544405 Force max component initial, final = 173.07542 0.072505956 Final line search alpha, max atom move = 1.0000000 0.072505956 Iterations, force evaluations = 86 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9505 | 3.9505 | 3.9505 | 0.0 | 97.27 Neigh | 0.069015 | 0.069015 | 0.069015 | 0.0 | 1.70 Comm | 0.01692 | 0.01692 | 0.01692 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02478 | | | 0.61 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11468.0 ave 11468 max 11468 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: 608766.0 ave 608766 max 608766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608766 Ave neighs/atom = 173.73459 Neighbor list builds = 2 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 = 12 28 3 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.396 | 7.396 | 7.396 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -15534.118 0 -15534.118 10262.983 38193.62 93 0 -15535.425 0 -15535.425 -258.11924 38422.408 Loop time of 0.216223 on 1 procs for 7 steps with 3504 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 = -15534.1181202648 -15535.4182076175 -15535.4250532349 Force two-norm initial, final = 480.71393 11.115400 Force max component initial, final = 429.58568 8.4739923 Final line search alpha, max atom move = 5.3493188e-05 0.00045330086 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21096 | 0.21096 | 0.21096 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074167 | 0.00074167 | 0.00074167 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00452 | | | 2.09 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11459.0 ave 11459 max 11459 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: 609456.0 ave 609456 max 609456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609456 Ave neighs/atom = 173.93151 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 = 12 28 3 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) = 7.534 | 7.534 | 7.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15535.425 0 -15535.425 -258.11924 Loop time of 1.815e-06 on 1 procs for 0 steps with 3504 atoms 165.3% 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 | | 1.815e-06 | | |100.00 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11459.0 ave 11459 max 11459 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: 608976.0 ave 608976 max 608976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608976 Ave neighs/atom = 173.79452 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 = 12 28 3 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) = 7.534 | 7.534 | 7.534 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 -15535.425 -15535.425 42.506671 104.84284 8.6216171 -258.11924 -258.11924 -353.1823 -191.46352 -229.7119 2.2299668 1502.4533 Loop time of 2.191e-06 on 1 procs for 0 steps with 3504 atoms 319.5% 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 | | 2.191e-06 | | |100.00 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11459.0 ave 11459 max 11459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304488.0 ave 304488 max 304488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608976.0 ave 608976 max 608976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608976 Ave neighs/atom = 173.79452 Neighbor list builds = 0 Dangerous builds = 0 3504 -15535.4250532349 eV 2.22996684216421 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04