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 -44.311765 0.0000000) to (10.444383 44.311765 4.4535000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7474469 5.3711231 4.4535000 Created 132 atoms using lattice units in orthogonal box = (0.0000000 -44.311765 0.0000000) to (10.444383 44.311765 4.4535000) create_atoms CPU = 0.001 seconds 132 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7474469 5.3711231 4.4535000 Created 134 atoms using lattice units in orthogonal box = (0.0000000 -44.311765 0.0000000) to (10.444383 44.311765 4.4535000) create_atoms CPU = 0.001 seconds 134 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 22 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 = 264 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 22 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) = 7.019 | 7.019 | 7.019 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1795.239 0 -1795.239 16815.707 13 0 -1807.3743 0 -1807.3743 15464.824 Loop time of 0.0575086 on 1 procs for 13 steps with 264 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1795.23897482792 -1807.37266114322 -1807.37425350313 Force two-norm initial, final = 21.718356 0.46587319 Force max component initial, final = 5.6352137 0.084769679 Final line search alpha, max atom move = 0.22282142 0.018888500 Iterations, force evaluations = 13 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056222 | 0.056222 | 0.056222 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000526 | | | 0.91 Nlocal: 264.000 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731.00 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21904.0 ave 21904 max 21904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21904 Ave neighs/atom = 82.969697 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.019 | 7.019 | 7.019 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -1807.3743 0 -1807.3743 15464.824 4122.2403 18 0 -1807.515 0 -1807.515 466.81491 4143.1549 Loop time of 0.0163397 on 1 procs for 5 steps with 264 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1807.37425350313 -1807.51399586644 -1807.51499995369 Force two-norm initial, final = 74.084804 2.9275647 Force max component initial, final = 60.967563 2.7701895 Final line search alpha, max atom move = 0.00021029307 0.00058255164 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015411 | 0.015411 | 0.015411 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018618 | 0.00018618 | 0.00018618 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007422 | | | 4.54 Nlocal: 264.000 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731.00 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21634.0 ave 21634 max 21634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21634 Ave neighs/atom = 81.946970 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 22 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) = 6.650 | 6.650 | 6.650 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1807.515 0 -1807.515 466.81491 Loop time of 1.551e-06 on 1 procs for 0 steps with 264 atoms 193.4% 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 | | 1.551e-06 | | |100.00 Nlocal: 264.000 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731.00 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21568.0 ave 21568 max 21568 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 = 21568 Ave neighs/atom = 81.696970 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) = 6.650 | 6.650 | 6.650 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 -1807.515 -1807.515 10.443329 88.980974 4.4585645 466.81491 466.81491 9.2618749 1075.5653 315.61758 2.5437416 188.14093 Loop time of 1.874e-06 on 1 procs for 0 steps with 264 atoms 106.7% 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 | | 1.874e-06 | | |100.00 Nlocal: 264.000 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731.00 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21568.0 ave 21568 max 21568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43136.0 ave 43136 max 43136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43136 Ave neighs/atom = 163.39394 Neighbor list builds = 0 Dangerous builds = 0 264 -1807.51499995369 eV 2.54374162748592 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00