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 -63.139259 0.0000000) to (36.453468 63.139259 5.4544013) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8967346 5.0260107 5.4544013 Created 804 atoms using lattice units in orthogonal box = (0.0000000 -63.139259 0.0000000) to (36.453468 63.139259 5.4544013) create_atoms CPU = 0.002 seconds 804 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8967346 5.0260107 5.4544013 Created 806 atoms using lattice units in orthogonal box = (0.0000000 -63.139259 0.0000000) to (36.453468 63.139259 5.4544013) create_atoms CPU = 0.002 seconds 806 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 = 9 31 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 2 atoms, new total = 1608 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 = 9 31 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) = 7.899 | 7.899 | 7.899 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10907.792 0 -10907.792 5288.095 66 0 -11015.488 0 -11015.488 8317.7927 Loop time of 1.35445 on 1 procs for 66 steps with 1608 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10907.7921970561 -11015.4792661237 -11015.4881730412 Force two-norm initial, final = 42.368383 2.8888392 Force max component initial, final = 11.758963 0.84333206 Final line search alpha, max atom move = 0.088097278 0.074295259 Iterations, force evaluations = 66 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3088 | 1.3088 | 1.3088 | 0.0 | 96.63 Neigh | 0.025198 | 0.025198 | 0.025198 | 0.0 | 1.86 Comm | 0.01071 | 0.01071 | 0.01071 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009767 | | | 0.72 Nlocal: 1608.00 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8921.00 ave 8921 max 8921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130277.0 ave 130277 max 130277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130277 Ave neighs/atom = 81.018035 Neighbor list builds = 4 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.899 | 7.899 | 7.899 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -11015.488 0 -11015.488 8317.7927 25108.191 69 0 -11015.699 0 -11015.699 31.834931 25181.181 Loop time of 0.078223 on 1 procs for 3 steps with 1608 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 = -11015.4881730412 -11015.6959146192 -11015.6986677796 Force two-norm initial, final = 229.34576 4.0127950 Force max component initial, final = 160.46316 1.7442594 Final line search alpha, max atom move = 6.0769453e-05 0.00010599769 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075859 | 0.075859 | 0.075859 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042396 | 0.00042396 | 0.00042396 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00194 | | | 2.48 Nlocal: 1608.00 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8921.00 ave 8921 max 8921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130485.0 ave 130485 max 130485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130485 Ave neighs/atom = 81.147388 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 = 9 31 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) = 7.531 | 7.531 | 7.531 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11015.699 0 -11015.699 31.834931 Loop time of 1.952e-06 on 1 procs for 0 steps with 1608 atoms 153.7% 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 | | 1.952e-06 | | |100.00 Nlocal: 1608.00 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8921.00 ave 8921 max 8921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128917.0 ave 128917 max 128917 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 = 128917 Ave neighs/atom = 80.172264 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) = 7.531 | 7.531 | 7.531 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 -11015.699 -11015.699 36.468983 126.47757 5.4593248 31.834931 31.834931 111.02739 -68.991116 53.468518 2.4136871 680.44902 Loop time of 1.2946e-05 on 1 procs for 0 steps with 1608 atoms 123.6% 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 | | 1.295e-05 | | |100.00 Nlocal: 1608.00 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8921.00 ave 8921 max 8921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128917.0 ave 128917 max 128917 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 257834.0 ave 257834 max 257834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257834 Ave neighs/atom = 160.34453 Neighbor list builds = 0 Dangerous builds = 0 1608 -11015.6986677796 eV 2.41368711545973 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01