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 -35.208009 0.0000000) to (17.248331 35.208009 7.7136882) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5995550 4.2249610 5.1424588 Created 300 atoms using lattice units in orthogonal box = (0.0000000 -35.208009 0.0000000) to (17.248331 35.208009 7.7136882) create_atoms CPU = 0.002 seconds 300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5995550 4.2249610 5.1424588 Created 306 atoms using lattice units in orthogonal box = (0.0000000 -35.208009 0.0000000) to (17.248331 35.208009 7.7136882) create_atoms CPU = 0.001 seconds 306 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 = 5 18 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 6 atoms, new total = 600 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 = 5 18 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) = 7.177 | 7.177 | 7.177 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4070.1485 0 -4070.1485 20423.319 15 0 -4099.9029 0 -4099.9029 18107.663 Loop time of 0.372929 on 1 procs for 15 steps with 600 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 = -4070.14853240097 -4099.90196644912 -4099.90293877174 Force two-norm initial, final = 33.503181 1.6841163 Force max component initial, final = 6.5246270 0.47903405 Final line search alpha, max atom move = 0.31915548 0.15288634 Iterations, force evaluations = 15 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36723 | 0.36723 | 0.36723 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028516 | 0.0028516 | 0.0028516 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002848 | | | 0.76 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756.00 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49680.0 ave 49680 max 49680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49680 Ave neighs/atom = 82.800000 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.177 | 7.177 | 7.177 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -4099.9029 0 -4099.9029 18107.663 9368.7279 23 0 -4100.6743 0 -4100.6743 -572.74275 9407.8465 Loop time of 0.130454 on 1 procs for 8 steps with 600 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 = -4099.90293877174 -4100.67199456704 -4100.67433934202 Force two-norm initial, final = 230.42664 18.459840 Force max component initial, final = 219.12759 16.217955 Final line search alpha, max atom move = 6.5519959e-05 0.0010625998 Iterations, force evaluations = 8 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12586 | 0.12586 | 0.12586 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091355 | 0.00091355 | 0.00091355 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003682 | | | 2.82 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756.00 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48936.0 ave 48936 max 48936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48936 Ave neighs/atom = 81.560000 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 = 5 18 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) = 6.808 | 6.808 | 6.808 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4100.6743 0 -4100.6743 -572.74275 Loop time of 6.374e-06 on 1 procs for 0 steps with 600 atoms 156.9% 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 | | 6.374e-06 | | |100.00 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756.00 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48894.0 ave 48894 max 48894 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 = 48894 Ave neighs/atom = 81.490000 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) = 6.808 | 6.808 | 6.808 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 -4100.6743 -4100.6743 17.232288 70.82985 7.7078093 -572.74275 -572.74275 947.00893 -2778.1846 112.9474 2.4480973 562.60272 Loop time of 6.395e-06 on 1 procs for 0 steps with 600 atoms 265.8% 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 | | 6.395e-06 | | |100.00 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756.00 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48894.0 ave 48894 max 48894 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97788.0 ave 97788 max 97788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97788 Ave neighs/atom = 162.98000 Neighbor list builds = 0 Dangerous builds = 0 600 -4100.67433934202 eV 2.44809727393063 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00