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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -65.234744 0.0000000) to (46.125367 65.234744 5.1250408) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2639387 6.0399185 5.1250408 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -65.234744 0.0000000) to (46.125367 65.234744 5.1250408) create_atoms CPU = 0.004 seconds 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2639387 6.0399185 5.1250408 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -65.234744 0.0000000) to (46.125367 65.234744 5.1250408) create_atoms CPU = 0.003 seconds 1298 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2568 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_427873955970_001#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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.110 | 6.110 | 6.110 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10689.722 0 -10689.722 -2224.5801 740 0 -10894.606 0 -10894.606 -21557.312 Loop time of 232.658 on 1 procs for 740 steps with 2568 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 = -10689.7219041913 -10894.5962911368 -10894.6059909828 Force two-norm initial, final = 27.909454 0.31706814 Force max component initial, final = 5.6447081 0.080921083 Final line search alpha, max atom move = 0.93715287 0.075835425 Iterations, force evaluations = 740 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.82 | 231.82 | 231.82 | 0.0 | 99.64 Neigh | 0.49913 | 0.49913 | 0.49913 | 0.0 | 0.21 Comm | 0.17398 | 0.17398 | 0.17398 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1624 | | | 0.07 Nlocal: 2568.00 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11294.0 ave 11294 max 11294 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: 308450.0 ave 308450 max 308450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308450 Ave neighs/atom = 120.11293 Neighbor list builds = 26 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.121 | 6.121 | 6.121 Mbytes Step Temp E_pair E_mol TotEng Press Volume 740 0 -10894.606 0 -10894.606 -21557.312 30842.255 767 0 -10913.275 0 -10913.275 10584.773 30209.539 Loop time of 5.94834 on 1 procs for 27 steps with 2568 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 = -10894.6059909828 -10913.2663151639 -10913.2751460468 Force two-norm initial, final = 1399.4514 2.4179027 Force max component initial, final = 1394.2835 1.7062413 Final line search alpha, max atom move = 4.4927995e-05 7.6658000e-05 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9316 | 5.9316 | 5.9316 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025326 | 0.0025326 | 0.0025326 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01423 | | | 0.24 Nlocal: 2568.00 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11277.0 ave 11277 max 11277 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: 308436.0 ave 308436 max 308436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308436 Ave neighs/atom = 120.10748 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.260 | 6.260 | 6.260 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10913.275 0 -10913.275 10584.773 Loop time of 2.113e-06 on 1 procs for 0 steps with 2568 atoms 189.3% 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 | | 2.113e-06 | | |100.00 Nlocal: 2568.00 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11519.0 ave 11519 max 11519 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: 312936.0 ave 312936 max 312936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312936 Ave neighs/atom = 121.85981 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.260 | 6.260 | 6.260 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 -10913.275 -10913.275 46.402689 130.46949 4.9899017 10584.773 10584.773 -66.119737 31908.545 -88.105167 2.2654341 11370.587 Loop time of 2.12e-06 on 1 procs for 0 steps with 2568 atoms 283.0% 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 | | 2.12e-06 | | |100.00 Nlocal: 2568.00 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11519.0 ave 11519 max 11519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156468.0 ave 156468 max 156468 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312936.0 ave 312936 max 312936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312936 Ave neighs/atom = 121.85981 Neighbor list builds = 0 Dangerous builds = 0 2568 -10913.2751460468 eV 2.26543414177009 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:03:59