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 = 2.8502431 2.8502431 2.8502431 Created orthogonal box = (0 -37.812747 0) to (13.368825 37.812747 4.0308524) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8613909 4.2969031 4.0308524 Created 176 atoms using lattice units in orthogonal box = (0 -37.812747 0) to (13.368825 37.812747 4.0308524) create_atoms CPU = 0.002 seconds 176 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8613909 4.2969031 4.0308524 Created 178 atoms using lattice units in orthogonal box = (0 -37.812747 0) to (13.368825 37.812747 4.0308524) create_atoms CPU = 0.001 seconds 178 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 5 25 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 350 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_304347095149_001#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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.441 | 4.441 | 4.441 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1406.743 0 -1406.743 87906.794 63 0 -1494.2509 0 -1494.2509 -1454.9586 Loop time of 7.49717 on 1 procs for 63 steps with 350 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 = -1406.74298072865 -1494.24964466165 -1494.25085888845 Force two-norm initial, final = 362.69863 0.11610208 Force max component initial, final = 126.11018 0.033429705 Final line search alpha, max atom move = 1 0.033429705 Iterations, force evaluations = 63 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.47 | 7.47 | 7.47 | 0.0 | 99.64 Neigh | 0.0095009 | 0.0095009 | 0.0095009 | 0.0 | 0.13 Comm | 0.0094635 | 0.0094635 | 0.0094635 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008255 | | | 0.11 Nlocal: 350 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3145 ave 3145 max 3145 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: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22792 Ave neighs/atom = 65.12 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.442 | 4.442 | 4.442 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -1494.2509 0 -1494.2509 -1454.9586 4075.2886 68 0 -1494.3065 0 -1494.3065 -15.58992 4071.6727 Loop time of 0.487617 on 1 procs for 5 steps with 350 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1494.25085888845 -1494.30651557768 -1494.30652921841 Force two-norm initial, final = 21.352498 0.2356927 Force max component initial, final = 12.920884 0.13068599 Final line search alpha, max atom move = 0.0061636355 0.00080550079 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48492 | 0.48492 | 0.48492 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005995 | 0.0005995 | 0.0005995 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002101 | | | 0.43 Nlocal: 350 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3197 ave 3197 max 3197 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: 22716 ave 22716 max 22716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22716 Ave neighs/atom = 64.902857 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.618 | 4.618 | 4.618 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1494.3065 0 -1494.3065 -15.58992 Loop time of 6.305e-06 on 1 procs for 0 steps with 350 atoms 0.0% 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 | | 6.305e-06 | | |100.00 Nlocal: 350 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3209 ave 3209 max 3209 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: 22716 ave 22716 max 22716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22716 Ave neighs/atom = 64.902857 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.618 | 4.618 | 4.618 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 -1494.3065 -1494.3065 13.340604 75.931358 4.0195384 -15.58992 -15.58992 -51.315526 -24.434916 28.980682 2.2614925 273.51692 Loop time of 8.409e-06 on 1 procs for 0 steps with 350 atoms 261.6% 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 | | 8.409e-06 | | |100.00 Nlocal: 350 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3209 ave 3209 max 3209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11358 ave 11358 max 11358 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22716 ave 22716 max 22716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22716 Ave neighs/atom = 64.902857 Neighbor list builds = 0 Dangerous builds = 0 350 -1494.30652921841 eV 2.26149252704571 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08