LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) 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 7 Aug 2019 # Lattice spacing in x,y,z = 3.1491 3.1491 3.1491 Created orthogonal box = (0 -31.4941 0) to (4.4535 31.4941 4.4535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4535 3.1491 4.4535 Created 42 atoms create_atoms CPU = 0.000154018 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4535 3.1491 4.4535 Created 42 atoms create_atoms CPU = 2.19345e-05 secs 42 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 2 16 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/newton bin: standard Deleted 4 atoms, new total = 80 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 2 16 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/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -550.42599 0 -550.42599 -292.04343 1 0 -550.42628 0 -550.42628 -293.69862 Loop time of 0.001266 on 1 procs for 1 steps with 80 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -550.425986027 -550.425986027 -550.426277166 Force two-norm initial, final = 0.0937943 0.0291999 Force max component initial, final = 0.0388745 0.0120664 Final line search alpha, max atom move = 1 0.0120664 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.718e-05 | | | 2.15 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1985 ave 1985 max 1985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6720 ave 6720 max 6720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6720 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -550.42628 0 -550.42628 -293.69862 1249.2886 2 0 -550.42628 0 -550.42628 -153.12676 1249.2289 Loop time of 0.00131607 on 1 procs for 1 steps with 80 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -550.426277166 -550.426277166 -550.426280373 Force two-norm initial, final = 0.186687 0.0294297 Force max component initial, final = 0.130383 0.0120463 Final line search alpha, max atom move = 0.00766973 9.23922e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.251e-05 | | | 7.03 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1985 ave 1985 max 1985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6720 ave 6720 max 6720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6720 Ave neighs/atom = 84 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 2 16 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/newton 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) = 6.569 | 6.569 | 6.569 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -550.42628 0 -550.42628 -153.12676 Loop time of 9.53674e-07 on 1 procs for 0 steps with 80 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1985 ave 1985 max 1985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6720 ave 6720 max 6720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6720 Ave neighs/atom = 84 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) = 6.569 | 6.569 | 6.569 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 -550.42628 -550.42628 4.4533935 62.988299 4.4533935 -153.12676 -153.12676 3.611791 -466.60385 3.611791 2.7271427 4.3198761e-05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 80 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1985 ave 1985 max 1985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6720 ave 6720 max 6720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13440 ave 13440 max 13440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13440 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 80 -550.426280372587 eV 2.72714272989339 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00