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 -38.952216 0.0000000) to (12.984072 38.952216 3.1491000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.8188447 3.8188447 3.1491000 Created 102 atoms using lattice units in orthogonal box = (0.0000000 -38.952216 0.0000000) to (12.984072 38.952216 3.1491000) create_atoms CPU = 0.001 seconds 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.8188447 3.8188447 3.1491000 Created 103 atoms using lattice units in orthogonal box = (0.0000000 -38.952216 0.0000000) to (12.984072 38.952216 3.1491000) create_atoms CPU = 0.000 seconds 103 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 = 4 20 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 = 205 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 = 4 20 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) = 6.971 | 6.971 | 6.971 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1382.7834 0 -1382.7834 14581.289 25 0 -1400.6253 0 -1400.6253 30173.186 Loop time of 0.111679 on 1 procs for 25 steps with 205 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 = -1382.78335261386 -1400.6243991414 -1400.62533066918 Force two-norm initial, final = 16.245452 0.63323385 Force max component initial, final = 5.5247370 0.29470887 Final line search alpha, max atom move = 0.0076430249 0.0022524672 Iterations, force evaluations = 25 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10907 | 0.10907 | 0.10907 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001657 | 0.001657 | 0.001657 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009557 | | | 0.86 Nlocal: 205.000 ave 205 max 205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3445.00 ave 3445 max 3445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17068.0 ave 17068 max 17068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17068 Ave neighs/atom = 83.258537 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.971 | 6.971 | 6.971 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -1400.6253 0 -1400.6253 30173.186 3185.3675 37 0 -1401.2233 0 -1401.2233 191.43271 3217.2875 Loop time of 0.0295853 on 1 procs for 12 steps with 205 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 = -1400.62533066918 -1401.22286950637 -1401.22332609533 Force two-norm initial, final = 121.38383 0.88823431 Force max component initial, final = 110.86330 0.45034082 Final line search alpha, max atom move = 0.00057095830 0.00025712583 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027557 | 0.027557 | 0.027557 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037484 | 0.00037484 | 0.00037484 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001653 | | | 5.59 Nlocal: 205.000 ave 205 max 205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3445.00 ave 3445 max 3445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16711.0 ave 16711 max 16711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16711 Ave neighs/atom = 81.517073 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 = 4 20 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) = 6.603 | 6.603 | 6.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1401.2233 0 -1401.2233 191.43271 Loop time of 1.858e-06 on 1 procs for 0 steps with 205 atoms 161.5% 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 | | 1.858e-06 | | |100.00 Nlocal: 205.000 ave 205 max 205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3445.00 ave 3445 max 3445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16508.0 ave 16508 max 16508 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 = 16508 Ave neighs/atom = 80.526829 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) = 6.603 | 6.603 | 6.603 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 -1401.2233 -1401.2233 12.983422 78.780736 3.1454346 191.43271 191.43271 139.72074 226.78779 207.78961 2.4030941 121.56105 Loop time of 1.907e-06 on 1 procs for 0 steps with 205 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 205.000 ave 205 max 205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3445.00 ave 3445 max 3445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16508.0 ave 16508 max 16508 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33016.0 ave 33016 max 33016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33016 Ave neighs/atom = 161.05366 Neighbor list builds = 0 Dangerous builds = 0 205 -1401.22332609533 eV 2.40309408284099 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00