LAMMPS (23 Jun 2022) 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 = 4.0754087 4.0754087 4.0754087 Created orthogonal box = (0 -65.713991 0) to (32.856995 65.713991 4.0754087) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5604146 5.5604146 4.0754087 Created 520 atoms using lattice units in orthogonal box = (0 -65.713991 0) to (32.856995 65.713991 4.0754087) create_atoms CPU = 0.000 seconds 520 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5604146 5.5604146 4.0754087 Created 522 atoms using lattice units in orthogonal box = (0 -65.713991 0) to (32.856995 65.713991 4.0754087) create_atoms CPU = 0.000 seconds 522 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 7 25 1 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 10.66697 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1042 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_861893969202_004#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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 5.851 | 5.851 | 5.851 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2806.2326 0 -2806.2326 40028.205 64 0 -3079.2113 0 -3079.2113 6998.1581 Loop time of 0.8052 on 1 procs for 64 steps with 1042 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2806.23255895215 -3079.20853201247 -3079.21132560069 Force two-norm initial, final = 368.92368 0.19075113 Force max component initial, final = 112.47524 0.028497745 Final line search alpha, max atom move = 1 0.028497745 Iterations, force evaluations = 64 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79026 | 0.79026 | 0.79026 | 0.0 | 98.14 Neigh | 0.0079695 | 0.0079695 | 0.0079695 | 0.0 | 0.99 Comm | 0.0047065 | 0.0047065 | 0.0047065 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002267 | | | 0.28 Nlocal: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10928 ave 10928 max 10928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330648 ave 330648 max 330648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330648 Ave neighs/atom = 317.32054 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.85 | 5.85 | 5.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -3079.2113 0 -3079.2113 6998.1581 17598.954 74 0 -3079.6677 0 -3079.6677 -0.74538305 17725.313 Loop time of 0.0957792 on 1 procs for 10 steps with 1042 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3079.21132560069 -3079.66740783032 -3079.66771360517 Force two-norm initial, final = 153.69845 0.31492861 Force max component initial, final = 128.76624 0.052939488 Final line search alpha, max atom move = 0.00040187574 2.1275096e-05 Iterations, force evaluations = 10 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093252 | 0.093252 | 0.093252 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059643 | 0.00059643 | 0.00059643 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001931 | | | 2.02 Nlocal: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10934 ave 10934 max 10934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330708 ave 330708 max 330708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330708 Ave neighs/atom = 317.37812 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 6.096 | 6.096 | 6.096 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3079.6677 0 -3079.6677 -0.74538305 Loop time of 7.01e-07 on 1 procs for 0 steps with 1042 atoms 142.7% 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 | | 7.01e-07 | | |100.00 Nlocal: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10928 ave 10928 max 10928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330372 ave 330372 max 330372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330372 Ave neighs/atom = 317.05566 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 6.096 | 6.096 | 6.096 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 -3079.6677 -3079.6677 32.780342 132.00786 4.0961951 -0.74538305 -0.74538305 -4.7739934 3.5197004 -0.98185613 2.5768453 457.92756 Loop time of 5.11e-07 on 1 procs for 0 steps with 1042 atoms 391.4% 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 | | 5.11e-07 | | |100.00 Nlocal: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10928 ave 10928 max 10928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165186 ave 165186 max 165186 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330372 ave 330372 max 330372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330372 Ave neighs/atom = 317.05566 Neighbor list builds = 0 Dangerous builds = 0 1042 -3079.66771360517 eV 2.57684527445063 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01