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 = 3.146559 3.146559 3.146559 Created orthogonal box = (0 -31.46559 0) to (3.146559 31.46559 3.146559) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.146559 3.146559 3.146559 Created 20 atoms using lattice units in orthogonal box = (0 -31.46559 0) to (3.146559 31.46559 3.146559) create_atoms CPU = 0.002 seconds 20 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.146559 3.146559 3.146559 Created 21 atoms using lattice units in orthogonal box = (0 -31.46559 0) to (3.146559 31.46559 3.146559) create_atoms CPU = 0.001 seconds 21 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 20 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, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 40 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_356501945107_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.382 | 4.382 | 4.382 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -272.4 0 -272.4 -0.0084081803 1 0 -272.4 0 -272.4 -0.0084081804 Loop time of 0.0167188 on 1 procs for 1 steps with 40 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 = -272.400000014361 -272.400000014361 -272.400000014361 Force two-norm initial, final = 1.100584e-07 3.34841e-08 Force max component initial, final = 7.5906808e-08 1.8200046e-08 Final line search alpha, max atom move = 1 1.8200046e-08 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01627 | 0.01627 | 0.01627 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016064 | 0.00016064 | 0.00016064 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002877 | | | 1.72 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1460 ave 1460 max 1460 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: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2560 Ave neighs/atom = 64 Neighbor list builds = 0 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 Per MPI rank memory allocation (min/avg/max) = 4.382 | 4.382 | 4.382 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -272.4 0 -272.4 -0.0084081804 623.07112 2 0 -272.4 0 -272.4 1.7101909e-06 623.07112 Loop time of 0.0168018 on 1 procs for 1 steps with 40 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -272.400000014361 -272.400000014361 -272.400000014361 Force two-norm initial, final = 5.6645433e-06 6.8951126e-08 Force max component initial, final = 3.3513405e-06 4.8630068e-08 Final line search alpha, max atom move = 1 4.8630068e-08 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016144 | 0.016144 | 0.016144 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005048 | | | 3.00 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1460 ave 1460 max 1460 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: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2560 Ave neighs/atom = 64 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -272.4 0 -272.4 1.7101909e-06 Loop time of 8.249e-06 on 1 procs for 0 steps with 40 atoms 145.5% 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 | | 8.249e-06 | | |100.00 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1460 ave 1460 max 1460 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: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2560 Ave neighs/atom = 64 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 1 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.544 | 4.544 | 4.544 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 -272.4 -272.4 3.146559 62.931179 3.146559 1.7101909e-06 1.7101909e-06 6.5089422e-05 -0.00012504825 6.50894e-05 2.725 2.0080323e-17 Loop time of 9.913e-06 on 1 procs for 0 steps with 40 atoms 201.8% 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 | | 9.913e-06 | | |100.00 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2560 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 40 -272.400000014361 eV 2.72499999972791 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00