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_MEAM_EtesamiAsadi_2018_Ni__SM_333792531460_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -63.3635 0) to (44.8023 63.3635 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08426 5.86667 4.97803 Created 1299 atoms create_atoms CPU = 0.00106788 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08426 5.86667 4.97803 Created 1299 atoms create_atoms CPU = 0.000946045 secs 1299 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 15 43 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 15 atoms, new total = 2583 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 15 43 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 16.41 | 16.41 | 16.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11396.259 0 -11396.259 12166.343 57 0 -11465.781 0 -11465.781 -198.65613 Loop time of 2.73274 on 1 procs for 57 steps with 2583 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11396.2592471 -11465.7697461 -11465.7810134 Force two-norm initial, final = 76.5274 0.360479 Force max component initial, final = 18.041 0.108502 Final line search alpha, max atom move = 0.663157 0.0719539 Iterations, force evaluations = 57 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7002 | 2.7002 | 2.7002 | 0.0 | 98.81 Neigh | 0.020259 | 0.020259 | 0.020259 | 0.0 | 0.74 Comm | 0.0065863 | 0.0065863 | 0.0065863 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005702 | | | 0.21 Nlocal: 2583 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9929 ave 9929 max 9929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100619 ave 100619 max 100619 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201238 ave 201238 max 201238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201238 Ave neighs/atom = 77.9086 Neighbor list builds = 3 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.41 | 16.41 | 16.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -11465.781 0 -11465.781 -198.65613 28263.577 58 0 -11465.781 0 -11465.781 -424.26906 28266.967 Loop time of 0.077173 on 1 procs for 1 steps with 2583 atoms 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11465.7810134 -11465.7810134 -11465.78141 Force two-norm initial, final = 6.93045 2.23188 Force max component initial, final = 6.91407 2.20204 Final line search alpha, max atom move = 0.000144633 0.000318487 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076568 | 0.076568 | 0.076568 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004549 | | | 0.59 Nlocal: 2583 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9929 ave 9929 max 9929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100567 ave 100567 max 100567 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201134 ave 201134 max 201134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201134 Ave neighs/atom = 77.8684 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 15 43 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) 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) = 15.29 | 15.29 | 15.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11465.781 0 -11465.781 -424.26906 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2583 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: 2583 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9929 ave 9929 max 9929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100567 ave 100567 max 100567 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201134 ave 201134 max 201134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201134 Ave neighs/atom = 77.8684 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) = 15.29 | 15.29 | 15.29 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 -11465.781 -11465.781 44.802517 126.72704 4.9786031 -424.26906 -424.26906 -124.81264 -1150.6413 2.6467788 2.2990326 1253.4332 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2583 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: 2583 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9929 ave 9929 max 9929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100567 ave 100567 max 100567 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201134 ave 201134 max 201134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201134 Ave neighs/atom = 77.8684 Neighbor list builds = 0 Dangerous builds = 0 2583 -11465.7814100457 eV 2.2990325624556 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02