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 -51.166819 0.0000000) to (10.444383 51.166819 7.7136882) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7474469 4.6515290 5.1424588 Created 263 atoms using lattice units in orthogonal box = (0.0000000 -51.166819 0.0000000) to (10.444383 51.166819 7.7136882) create_atoms CPU = 0.003 seconds 263 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7474469 4.6515290 5.1424588 Created 265 atoms using lattice units in orthogonal box = (0.0000000 -51.166819 0.0000000) to (10.444383 51.166819 7.7136882) create_atoms CPU = 0.002 seconds 265 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 = 3 25 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 0 atoms, new total = 528 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 = 3 25 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) = 7.208 | 7.208 | 7.208 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3571.6202 0 -3571.6202 5039.9838 45 0 -3613.5073 0 -3613.5073 14954.099 Loop time of 0.78253 on 1 procs for 45 steps with 528 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 = -3571.62021738791 -3613.50715500739 -3613.50730451645 Force two-norm initial, final = 19.911052 0.95102525 Force max component initial, final = 5.8051021 0.34160656 Final line search alpha, max atom move = 0.064402677 0.022000377 Iterations, force evaluations = 45 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75289 | 0.75289 | 0.75289 | 0.0 | 96.21 Neigh | 0.014865 | 0.014865 | 0.014865 | 0.0 | 1.90 Comm | 0.007976 | 0.007976 | 0.007976 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006802 | | | 0.87 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43046.0 ave 43046 max 43046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43046 Ave neighs/atom = 81.526515 Neighbor list builds = 3 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.208 | 7.208 | 7.208 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -3613.5073 0 -3613.5073 14954.099 8244.4805 52 0 -3613.8307 0 -3613.8307 -190.23356 8286.8617 Loop time of 0.0998913 on 1 procs for 7 steps with 528 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 = -3613.50730451645 -3613.83049747246 -3613.83074408774 Force two-norm initial, final = 150.76986 2.1270774 Force max component initial, final = 134.47301 1.5402665 Final line search alpha, max atom move = 0.00030999717 0.00047747824 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09611 | 0.09611 | 0.09611 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084657 | 0.00084657 | 0.00084657 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002935 | | | 2.94 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43055.0 ave 43055 max 43055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43055 Ave neighs/atom = 81.543561 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 = 3 26 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) = 6.839 | 6.839 | 6.839 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3613.8307 0 -3613.8307 -190.23356 Loop time of 6.295e-06 on 1 procs for 0 steps with 528 atoms 174.7% 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 | | 6.295e-06 | | |100.00 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42580.0 ave 42580 max 42580 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 = 42580 Ave neighs/atom = 80.643939 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) = 6.839 | 6.839 | 6.839 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 -3613.8307 -3613.8307 10.444525 102.86292 7.7133412 -190.23356 -190.23356 -297.79816 -192.10563 -80.796894 2.4093727 345.34905 Loop time of 6.956e-06 on 1 procs for 0 steps with 528 atoms 258.8% 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 | | 6.956e-06 | | |100.00 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42580.0 ave 42580 max 42580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85160.0 ave 85160 max 85160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85160 Ave neighs/atom = 161.28788 Neighbor list builds = 0 Dangerous builds = 0 528 -3613.83074408773 eV 2.40937265672565 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01