LAMMPS (30 Jul 2021) 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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1491000 3.1491000 3.1491000 Created orthogonal box = (0.0000000 -37.260654 0.0000000) to (45.634795 37.260654 7.7136882) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2154051 4.7906555 5.1424588 Created 835 atoms using lattice units in orthogonal box = (0.0000000 -37.260654 0.0000000) to (45.634795 37.260654 7.7136882) create_atoms CPU = 0.005 seconds 835 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2154051 4.7906555 5.1424588 Created 841 atoms using lattice units in orthogonal box = (0.0000000 -37.260654 0.0000000) to (45.634795 37.260654 7.7136882) create_atoms CPU = 0.004 seconds 841 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.196997 ghost atom cutoff = 8.196997 binsize = 4.0984985, bins = 12 19 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 7 atoms, new total = 1669 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/SM_682749584055_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.196997 ghost atom cutoff = 8.196997 binsize = 4.0984985, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.907 | 7.907 | 7.907 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11207.784 0 -11207.784 -2197.71 87 0 -11398.025 0 -11398.025 -833.23489 Loop time of 4.03407 on 1 procs for 87 steps with 1669 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 = -11207.7844581256 -11398.0213463507 -11398.0247215288 Force two-norm initial, final = 52.717502 1.8874518 Force max component initial, final = 8.2227793 0.77055760 Final line search alpha, max atom move = 0.047737435 0.036784443 Iterations, force evaluations = 87 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9149 | 3.9149 | 3.9149 | 0.0 | 97.05 Neigh | 0.068205 | 0.068205 | 0.068205 | 0.0 | 1.69 Comm | 0.02309 | 0.02309 | 0.02309 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02783 | | | 0.69 Nlocal: 1669.00 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6653.00 ave 6653 max 6653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132239.0 ave 132239 max 132239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132239 Ave neighs/atom = 79.232475 Neighbor list builds = 5 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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) = 7.908 | 7.908 | 7.908 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -11398.025 0 -11398.025 -833.23489 26232.438 88 0 -11398.031 0 -11398.031 456.88507 26220.536 Loop time of 0.0896161 on 1 procs for 1 steps with 1669 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 = -11398.0247215287 -11398.0247215287 -11398.0312859913 Force two-norm initial, final = 33.737500 16.934298 Force max component initial, final = 26.368318 16.147717 Final line search alpha, max atom move = 3.7924300e-05 0.00061239088 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087788 | 0.087788 | 0.087788 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001421 | | | 1.59 Nlocal: 1669.00 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6646.00 ave 6646 max 6646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133147.0 ave 133147 max 133147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133147 Ave neighs/atom = 79.776513 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.196997 ghost atom cutoff = 8.196997 binsize = 4.0984985, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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, copy from (1) attributes: half, newton on pair build: copy 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) = 7.539 | 7.539 | 7.539 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11398.031 0 -11398.031 456.88507 Loop time of 6.445e-06 on 1 procs for 0 steps with 1669 atoms 201.7% 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 | | 6.445e-06 | | |100.00 Nlocal: 1669.00 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6648.00 ave 6648 max 6648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133335.0 ave 133335 max 133335 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133335 Ave neighs/atom = 79.889155 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.539 | 7.539 | 7.539 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 -11398.031 -11398.031 45.637644 74.504626 7.7114332 456.88507 456.88507 986.74981 243.78706 140.11834 2.249424 1578.2731 Loop time of 7.498e-06 on 1 procs for 0 steps with 1669 atoms 240.1% 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 | | 7.498e-06 | | |100.00 Nlocal: 1669.00 ave 1669 max 1669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6648.00 ave 6648 max 6648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133335.0 ave 133335 max 133335 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266670.0 ave 266670 max 266670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266670 Ave neighs/atom = 159.77831 Neighbor list builds = 0 Dangerous builds = 0 1669 -11398.0312859913 eV 2.24942402765181 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04