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 -47.550368 0.0000000) to (33.623188 47.550368 4.4535000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3089243 5.4224104 4.4535000 Created 456 atoms using lattice units in orthogonal box = (0.0000000 -47.550368 0.0000000) to (33.623188 47.550368 4.4535000) create_atoms CPU = 0.002 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3089243 5.4224104 4.4535000 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -47.550368 0.0000000) to (33.623188 47.550368 4.4535000) create_atoms CPU = 0.001 seconds 458 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 24 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 = 914 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 24 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) = 7.242 | 7.242 | 7.242 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6205.6444 0 -6205.6444 12423.597 21 0 -6254.6557 0 -6254.6557 23087.951 Loop time of 0.309087 on 1 procs for 21 steps with 914 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6205.64438973901 -6254.65025253947 -6254.65572127403 Force two-norm initial, final = 33.864097 0.92925885 Force max component initial, final = 7.1832912 0.28862001 Final line search alpha, max atom move = 1.0000000 0.28862001 Iterations, force evaluations = 21 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30443 | 0.30443 | 0.30443 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024835 | 0.0024835 | 0.0024835 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002175 | | | 0.70 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6234.00 ave 6234 max 6234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76076.0 ave 76076 max 76076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76076 Ave neighs/atom = 83.234136 Neighbor list builds = 0 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.247 | 7.247 | 7.247 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -6254.6557 0 -6254.6557 23087.951 14240.466 29 0 -6255.8171 0 -6255.8171 18.665833 14352.76 Loop time of 0.0827363 on 1 procs for 8 steps with 914 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 = -6254.65572127403 -6255.81473498043 -6255.81711574073 Force two-norm initial, final = 380.33279 1.4829512 Force max component initial, final = 315.71487 0.64567175 Final line search alpha, max atom move = 5.5190116e-05 3.5634699e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079808 | 0.079808 | 0.079808 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051196 | 0.00051196 | 0.00051196 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002416 | | | 2.92 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6220.00 ave 6220 max 6220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74790.0 ave 74790 max 74790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74790 Ave neighs/atom = 81.827133 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 24 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) = 6.878 | 6.878 | 6.878 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6255.8171 0 -6255.8171 18.665833 Loop time of 2.309e-06 on 1 procs for 0 steps with 914 atoms 173.2% 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 | | 2.309e-06 | | |100.00 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6206.00 ave 6206 max 6206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73988.0 ave 73988 max 73988 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 = 73988 Ave neighs/atom = 80.949672 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) = 6.878 | 6.878 | 6.878 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 -6255.8171 -6255.8171 33.643456 95.726582 4.4565859 18.665833 18.665833 11.830895 -27.958682 72.125284 2.3904117 644.56993 Loop time of 2.437e-06 on 1 procs for 0 steps with 914 atoms 205.2% 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 | | 2.437e-06 | | |100.00 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6206.00 ave 6206 max 6206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73988.0 ave 73988 max 73988 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147976.0 ave 147976 max 147976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147976 Ave neighs/atom = 161.89934 Neighbor list builds = 0 Dangerous builds = 0 914 -6255.81711574073 eV 2.39041166221686 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00