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 = 4.0685006 4.0685006 4.0685006 Created orthogonal box = (0 -57.537288 0) to (28.768644 57.537288 4.0685006) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.602983 4.602983 4.0685006 Created 400 atoms using lattice units in orthogonal box = (0 -57.537288 0) to (28.768644 57.537288 4.0685006) create_atoms CPU = 0.000 seconds 400 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.602983 4.602983 4.0685006 Created 402 atoms using lattice units in orthogonal box = (0 -57.537288 0) to (28.768644 57.537288 4.0685006) create_atoms CPU = 0.000 seconds 402 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 31 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 802 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_592431957881_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: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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3272.5009 0 -3272.5009 50789.483 74 0 -3437.8821 0 -3437.8821 14453.29 Loop time of 0.272138 on 1 procs for 74 steps with 802 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3272.50088362811 -3437.87867580099 -3437.88210552288 Force two-norm initial, final = 165.89082 0.19296067 Force max component initial, final = 38.688819 0.022038618 Final line search alpha, max atom move = 1 0.022038618 Iterations, force evaluations = 74 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26268 | 0.26268 | 0.26268 | 0.0 | 96.53 Neigh | 0.0050273 | 0.0050273 | 0.0050273 | 0.0 | 1.85 Comm | 0.0027624 | 0.0027624 | 0.0027624 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001667 | | | 0.61 Nlocal: 802 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5524 ave 5524 max 5524 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: 88244 ave 88244 max 88244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88244 Ave neighs/atom = 110.02993 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.558 | 4.558 | 4.558 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -3437.8821 0 -3437.8821 14453.29 13468.932 80 0 -3438.3544 0 -3438.3544 10.291674 13567.401 Loop time of 0.0201933 on 1 procs for 6 steps with 802 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3437.88210552288 -3438.35215527354 -3438.35442393574 Force two-norm initial, final = 211.18764 0.37750076 Force max component initial, final = 134.92957 0.19419118 Final line search alpha, max atom move = 5.3585936e-05 1.0405916e-05 Iterations, force evaluations = 6 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019308 | 0.019308 | 0.019308 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018748 | 0.00018748 | 0.00018748 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000698 | | | 3.46 Nlocal: 802 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5552 ave 5552 max 5552 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: 88872 ave 88872 max 88872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88872 Ave neighs/atom = 110.81297 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.759 | 4.759 | 4.759 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3438.3544 0 -3438.3544 10.291674 Loop time of 6.91e-07 on 1 procs for 0 steps with 802 atoms 144.7% 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 | | 6.91e-07 | | |100.00 Nlocal: 802 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5534 ave 5534 max 5534 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: 79152 ave 79152 max 79152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79152 Ave neighs/atom = 98.693267 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.759 | 4.759 | 4.759 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 -3438.3544 -3438.3544 28.769665 115.67963 4.0766647 10.291674 10.291674 22.93288 17.677468 -9.7353247 2.6170134 232.85632 Loop time of 5.11e-07 on 1 procs for 0 steps with 802 atoms 195.7% 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 | | 5.11e-07 | | |100.00 Nlocal: 802 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5534 ave 5534 max 5534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39576 ave 39576 max 39576 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79152 ave 79152 max 79152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79152 Ave neighs/atom = 98.693267 Neighbor list builds = 0 Dangerous builds = 0 802 -3438.35442393574 eV 2.61701342023686 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00