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 = 3.6583664 3.6583664 3.6583664 Created orthogonal box = (0.0000000 -59.890039 0.0000000) to (42.348653 59.890039 5.1737114) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3206944 5.8102276 5.1737114 Created 1070 atoms using lattice units in orthogonal box = (0.0000000 -59.890039 0.0000000) to (42.348653 59.890039 5.1737114) create_atoms CPU = 0.003 seconds 1070 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3206944 5.8102276 5.1737114 Created 1078 atoms using lattice units in orthogonal box = (0.0000000 -59.890039 0.0000000) to (42.348653 59.890039 5.1737114) create_atoms CPU = 0.003 seconds 1078 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 33 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 2142 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_807997826449_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.640 | 5.640 | 5.640 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8477.4203 0 -8477.4203 11949.857 972 0 -8664.8488 0 -8664.8488 -62972.428 Loop time of 29.0165 on 1 procs for 972 steps with 2142 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8477.42025492486 -8664.84311614881 -8664.84878982949 Force two-norm initial, final = 82.555215 0.33679368 Force max component initial, final = 10.882070 0.18096803 Final line search alpha, max atom move = 0.87872776 0.15902163 Iterations, force evaluations = 972 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.37 | 28.37 | 28.37 | 0.0 | 97.77 Neigh | 0.22366 | 0.22366 | 0.22366 | 0.0 | 0.77 Comm | 0.2209 | 0.2209 | 0.2209 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.202 | | | 0.70 Nlocal: 2142.00 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10233.0 ave 10233 max 10233 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: 291968.0 ave 291968 max 291968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291968 Ave neighs/atom = 136.30626 Neighbor list builds = 12 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.644 | 5.644 | 5.644 Mbytes Step Temp E_pair E_mol TotEng Press Volume 972 0 -8664.8488 0 -8664.8488 -62972.428 26243.78 1012 0 -8706.9236 0 -8706.9236 3.8271459 25065.862 Loop time of 0.67369 on 1 procs for 40 steps with 2142 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 = -8664.84878982951 -8706.92104965964 -8706.92356675197 Force two-norm initial, final = 1963.7933 6.7086433 Force max component initial, final = 1465.2353 3.1113690 Final line search alpha, max atom move = 0.00018790293 0.00058463537 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63156 | 0.63156 | 0.63156 | 0.0 | 93.75 Neigh | 0.018281 | 0.018281 | 0.018281 | 0.0 | 2.71 Comm | 0.0038401 | 0.0038401 | 0.0038401 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02001 | | | 2.97 Nlocal: 2142.00 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10548.0 ave 10548 max 10548 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: 304778.0 ave 304778 max 304778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304778 Ave neighs/atom = 142.28665 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.166 | 6.166 | 6.166 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8706.9236 0 -8706.9236 3.8271459 Loop time of 2.108e-06 on 1 procs for 0 steps with 2142 atoms 142.3% 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 | | 2.108e-06 | | |100.00 Nlocal: 2142.00 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10594.0 ave 10594 max 10594 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: 303954.0 ave 303954 max 303954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303954 Ave neighs/atom = 141.90196 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.166 | 6.166 | 6.166 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 -8706.9236 -8706.9236 41.45796 121.32586 4.9833493 3.8271459 3.8271459 194.69176 -157.39259 -25.817723 2.2570022 6273.8462 Loop time of 3.483e-06 on 1 procs for 0 steps with 2142 atoms 201.0% 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 | | 3.483e-06 | | |100.00 Nlocal: 2142.00 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10594.0 ave 10594 max 10594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151977.0 ave 151977 max 151977 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 303954.0 ave 303954 max 303954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303954 Ave neighs/atom = 141.90196 Neighbor list builds = 0 Dangerous builds = 0 2142 -8706.92356675198 eV 2.25700224128882 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30