LAMMPS (2 Aug 2023 - Update 1) 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 = 2.8659524 2.8659524 2.8659524 Created orthogonal box = (0 -32.42455 0) to (4.0530688 32.42455 2.8659524) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0530688 4.0530688 2.8659524 Created 32 atoms using lattice units in orthogonal box = (0 -32.42455 0) to (4.0530688 32.42455 2.8659524) create_atoms CPU = 0.000 seconds 32 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0530688 4.0530688 2.8659524 Created 34 atoms using lattice units in orthogonal box = (0 -32.42455 0) to (4.0530688 32.42455 2.8659524) create_atoms CPU = 0.000 seconds 34 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 1 14 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 64 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_870117231765_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 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 1 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.43 | 4.43 | 4.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -274.55987 0 -274.55987 0.0046491053 1 0 -274.55987 0 -274.55987 0.0046491053 Loop time of 0.00182126 on 1 procs for 1 steps with 64 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 = -274.559873901757 -274.559873901757 -274.559873901759 Force two-norm initial, final = 5.8843679e-08 1.9606926e-08 Force max component initial, final = 2.941882e-08 9.7983252e-09 Final line search alpha, max atom move = 1 9.7983252e-09 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017655 | 0.0017655 | 0.0017655 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.6258e-05 | 3.6258e-05 | 3.6258e-05 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.953e-05 | | | 1.07 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319 ave 3319 max 3319 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: 21120 ave 21120 max 21120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21120 Ave neighs/atom = 330 Neighbor list builds = 0 Dangerous builds = 0 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 1 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 4.43 | 4.43 | 4.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -274.55987 0 -274.55987 0.0046491054 753.28081 2 0 -274.55987 0 -274.55987 -1.0571864e-06 753.28081 Loop time of 0.00194335 on 1 procs for 1 steps with 64 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 = -274.559873901758 -274.559873901758 -274.55987390177 Force two-norm initial, final = 3.786671e-06 4.3475054e-08 Force max component initial, final = 2.2278283e-06 3.1675992e-08 Final line search alpha, max atom move = 1 3.1675992e-08 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018259 | 0.0018259 | 0.0018259 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.4616e-05 | 3.4616e-05 | 3.4616e-05 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.284e-05 | | | 4.26 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319 ave 3319 max 3319 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: 21120 ave 21120 max 21120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21120 Ave neighs/atom = 330 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 1 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -274.55987 0 -274.55987 -1.0571021e-06 Loop time of 7.82e-07 on 1 procs for 0 steps with 64 atoms 127.9% 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 | | 7.82e-07 | | |100.00 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319 ave 3319 max 3319 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: 21120 ave 21120 max 21120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21120 Ave neighs/atom = 330 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 1 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 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 -274.55987 -274.55987 4.0530688 64.849101 2.8659524 -1.0571021e-06 -1.0571021e-06 4.2736762e-05 -6.7372624e-05 2.1464555e-05 2.4819876 2.8124765e-17 Loop time of 4.81e-07 on 1 procs for 0 steps with 64 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10560 ave 10560 max 10560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21120 ave 21120 max 21120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21120 Ave neighs/atom = 330 Neighbor list builds = 0 Dangerous builds = 0 64 -274.55987390177 eV 2.48198760165095 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00