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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0 -55.005898 0) to (27.502949 55.005898 3.5213918) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9595482 4.9595482 3.5213918 Created 488 atoms using lattice units in orthogonal box = (0 -55.005898 0) to (27.502949 55.005898 3.5213918) create_atoms CPU = 0.003 seconds 488 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9595482 4.9595482 3.5213918 Created 490 atoms using lattice units in orthogonal box = (0 -55.005898 0) to (27.502949 55.005898 3.5213918) create_atoms CPU = 0.002 seconds 490 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 37 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 978 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_700541006254_002#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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.596 | 4.596 | 4.596 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4065.0038 0 -4065.0038 102521.03 87 0 -4341.6825 0 -4341.6825 8692.6943 Loop time of 13.6924 on 1 procs for 87 steps with 978 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 = -4065.00382281105 -4341.67833260924 -4341.6824902637 Force two-norm initial, final = 608.4459 0.21066159 Force max component initial, final = 131.46706 0.03236793 Final line search alpha, max atom move = 1 0.03236793 Iterations, force evaluations = 87 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.621 | 13.621 | 13.621 | 0.0 | 99.48 Neigh | 0.026357 | 0.026357 | 0.026357 | 0.0 | 0.19 Comm | 0.023245 | 0.023245 | 0.023245 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0215 | | | 0.16 Nlocal: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5808 ave 5808 max 5808 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: 76396 ave 76396 max 76396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76396 Ave neighs/atom = 78.114519 Neighbor list builds = 2 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.59 | 4.59 | 4.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -4341.6825 0 -4341.6825 8692.6943 10654.495 93 0 -4341.9932 0 -4341.9932 296.33754 10701.881 Loop time of 0.646995 on 1 procs for 6 steps with 978 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4341.6824902637 -4341.98957957473 -4341.99315927456 Force two-norm initial, final = 125.90815 4.8328351 Force max component initial, final = 117.97724 4.7290565 Final line search alpha, max atom move = 0.00014699049 0.00069512635 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6427 | 0.6427 | 0.6427 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086206 | 0.00086206 | 0.00086206 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003436 | | | 0.53 Nlocal: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5262 ave 5262 max 5262 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: 76340 ave 76340 max 76340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76340 Ave neighs/atom = 78.05726 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.795 | 4.795 | 4.795 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4341.9932 0 -4341.9932 296.33754 Loop time of 5.734e-06 on 1 procs for 0 steps with 978 atoms 226.7% 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 | | 5.734e-06 | | |100.00 Nlocal: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5250 ave 5250 max 5250 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: 76244 ave 76244 max 76244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76244 Ave neighs/atom = 77.9591 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.795 | 4.795 | 4.795 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 -4341.9932 -4341.9932 27.483287 110.61745 3.5202037 296.33754 296.33754 707.47999 136.29759 45.235023 2.2395306 148.62951 Loop time of 7.147e-06 on 1 procs for 0 steps with 978 atoms 265.8% 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 | | 7.147e-06 | | |100.00 Nlocal: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5250 ave 5250 max 5250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38122 ave 38122 max 38122 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76244 ave 76244 max 76244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76244 Ave neighs/atom = 77.9591 Neighbor list builds = 0 Dangerous builds = 0 978 -4341.99315927456 eV 2.23953058575418 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14