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 -50.777712 0.0000000) to (25.388856 50.777712 3.1491000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.5153801 3.5153801 3.1491000 Created 260 atoms using lattice units in orthogonal box = (0.0000000 -50.777712 0.0000000) to (25.388856 50.777712 3.1491000) create_atoms CPU = 0.001 seconds 260 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.5153801 3.5153801 3.1491000 Created 261 atoms using lattice units in orthogonal box = (0.0000000 -50.777712 0.0000000) to (25.388856 50.777712 3.1491000) create_atoms CPU = 0.000 seconds 261 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 = 7 25 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 0 atoms, new total = 521 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 = 7 25 1 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) = 7.092 | 7.092 | 7.092 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3528.0954 0 -3528.0954 8770.8091 34 0 -3568.0992 0 -3568.0992 15748.635 Loop time of 0.275486 on 1 procs for 34 steps with 521 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 = -3528.09537582434 -3568.09744636408 -3568.09921126219 Force two-norm initial, final = 21.670341 1.3198940 Force max component initial, final = 5.8656368 0.46867880 Final line search alpha, max atom move = 0.071049256 0.033299280 Iterations, force evaluations = 34 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2686 | 0.2686 | 0.2686 | 0.0 | 97.50 Neigh | 0.0022628 | 0.0022628 | 0.0022628 | 0.0 | 0.82 Comm | 0.0027566 | 0.0027566 | 0.0027566 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001863 | | | 0.68 Nlocal: 521.000 ave 521 max 521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413.00 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42483.0 ave 42483 max 42483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42483 Ave neighs/atom = 81.541267 Neighbor list builds = 1 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.092 | 7.092 | 7.092 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -3568.0992 0 -3568.0992 15748.635 8119.5642 41 0 -3568.5364 0 -3568.5364 150.69207 8162.7871 Loop time of 0.0434932 on 1 procs for 7 steps with 521 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.09921126219 -3568.536210368 -3568.53641778118 Force two-norm initial, final = 164.54460 1.8596642 Force max component initial, final = 152.65390 0.92390407 Final line search alpha, max atom move = 0.00046797473 0.00043236376 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041338 | 0.041338 | 0.041338 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038861 | 0.00038861 | 0.00038861 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001767 | | | 4.06 Nlocal: 521.000 ave 521 max 521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42370.0 ave 42370 max 42370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42370 Ave neighs/atom = 81.324376 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 = 7 25 1 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) = 6.723 | 6.723 | 6.723 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3568.5364 0 -3568.5364 150.69207 Loop time of 2.171e-06 on 1 procs for 0 steps with 521 atoms 138.2% 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 | | 2.171e-06 | | |100.00 Nlocal: 521.000 ave 521 max 521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41815.0 ave 41815 max 41815 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 = 41815 Ave neighs/atom = 80.259117 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) = 6.723 | 6.723 | 6.723 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 -3568.5364 -3568.5364 25.381834 102.16597 3.1478151 150.69207 150.69207 113.82868 156.97938 181.26816 2.419325 103.42032 Loop time of 2.518e-06 on 1 procs for 0 steps with 521 atoms 198.6% 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 | | 2.518e-06 | | |100.00 Nlocal: 521.000 ave 521 max 521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41815.0 ave 41815 max 41815 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83630.0 ave 83630 max 83630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83630 Ave neighs/atom = 160.51823 Neighbor list builds = 0 Dangerous builds = 0 521 -3568.53641778118 eV 2.41932496252391 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00