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 = 4.0732911 4.0732911 4.0732911 Created orthogonal box = (0 -48.195831 0) to (59.027596 48.195831 9.9774849) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.746011 6.1966068 6.6516566 Created 1672 atoms using lattice units in orthogonal box = (0 -48.195831 0) to (59.027596 48.195831 9.9774849) create_atoms CPU = 0.001 seconds 1672 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.746011 6.1966068 6.6516566 Created 1696 atoms using lattice units in orthogonal box = (0 -48.195831 0) to (59.027596 48.195831 9.9774849) create_atoms CPU = 0.001 seconds 1696 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 10 16 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 12.3491 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 3358 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_111986436268_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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 10 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 14.94 | 14.94 | 14.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9060.5443 0 -9060.5443 41556.059 76 0 -10017.012 0 -10017.012 4001.8791 Loop time of 3.70783 on 1 procs for 76 steps with 3358 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 = -9060.54433865901 -10017.0027982267 -10017.0117581251 Force two-norm initial, final = 608.98694 0.33501864 Force max component initial, final = 57.624475 0.034896792 Final line search alpha, max atom move = 1 0.034896792 Iterations, force evaluations = 76 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5627 | 3.5627 | 3.5627 | 0.0 | 96.09 Neigh | 0.12897 | 0.12897 | 0.12897 | 0.0 | 3.48 Comm | 0.0091556 | 0.0091556 | 0.0091556 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007022 | | | 0.19 Nlocal: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17266 ave 17266 max 17266 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: 1.53418e+06 ave 1.53418e+06 max 1.53418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1534176 Ave neighs/atom = 456.87195 Neighbor list builds = 3 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 10 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.94 | 14.94 | 14.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -10017.012 0 -10017.012 4001.8791 56769.575 83 0 -10018.082 0 -10018.082 -26.181069 56990.151 Loop time of 0.282956 on 1 procs for 7 steps with 3358 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10017.011758125 -10018.0816501511 -10018.0818672323 Force two-norm initial, final = 371.49932 1.9905808 Force max component initial, final = 363.0334 1.5842715 Final line search alpha, max atom move = 0.00021524339 0.00034100396 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2799 | 0.2799 | 0.2799 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061868 | 0.00061868 | 0.00061868 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002437 | | | 0.86 Nlocal: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17083 ave 17083 max 17083 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: 1.53498e+06 ave 1.53498e+06 max 1.53498e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1534984 Ave neighs/atom = 457.11257 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 10 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 14.62 | 14.62 | 14.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10018.082 0 -10018.082 -26.181069 Loop time of 5.41e-07 on 1 procs for 0 steps with 3358 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17087 ave 17087 max 17087 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: 1.53179e+06 ave 1.53179e+06 max 1.53179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1531786 Ave neighs/atom = 456.16021 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 10 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 14.62 | 14.62 | 14.62 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 -10018.082 -10018.082 58.93176 96.968265 9.9728842 -26.181069 -26.181069 -7.0837339 -26.941043 -44.518431 2.6853365 2827.291 Loop time of 8.72e-07 on 1 procs for 0 steps with 3358 atoms 458.7% 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 | | 8.72e-07 | | |100.00 Nlocal: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17087 ave 17087 max 17087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765893 ave 765893 max 765893 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53179e+06 ave 1.53179e+06 max 1.53179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1531786 Ave neighs/atom = 456.16021 Neighbor list builds = 0 Dangerous builds = 0 3358 -10018.0818672323 eV 2.68533650593342 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04