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_AsadiZaeemNouranian_2015_Ni__SM_078420412697_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52139 3.52139 3.52139 Created orthogonal box = (0 -52.1154 0) to (42.5491 52.1154 8.62561) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.24578 4.99703 5.75041 Created 1759 atoms create_atoms CPU = 0.000525951 secs 1759 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.24578 4.99703 5.75041 Created 1759 atoms create_atoms CPU = 0.00039196 secs 1759 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 35 3 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 47 atoms, new total = 3471 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 35 3 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) = 17.28 | 17.28 | 17.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15344.299 0 -15344.299 463.8664 35 0 -15384.161 0 -15384.161 -6998.9315 Loop time of 2.94749 on 1 procs for 35 steps with 3471 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15344.2989636 -15384.1486387 -15384.1612304 Force two-norm initial, final = 49.1545 0.438908 Force max component initial, final = 7.47713 0.0805413 Final line search alpha, max atom move = 1 0.0805413 Iterations, force evaluations = 35 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9384 | 2.9384 | 2.9384 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040505 | 0.0040505 | 0.0040505 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005051 | | | 0.17 Nlocal: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134504 ave 134504 max 134504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269008 ave 269008 max 269008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269008 Ave neighs/atom = 77.5016 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.29 | 17.29 | 17.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -15384.161 0 -15384.161 -6998.9315 38253.968 38 0 -15384.445 0 -15384.445 -948.5157 38128.019 Loop time of 0.253779 on 1 procs for 3 steps with 3471 atoms 102.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15384.1612304 -15384.4427076 -15384.4448548 Force two-norm initial, final = 238.332 0.511023 Force max component initial, final = 182.622 0.0931477 Final line search alpha, max atom move = 9.08551e-05 8.46294e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25217 | 0.25217 | 0.25217 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001323 | | | 0.52 Nlocal: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8497 ave 8497 max 8497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134805 ave 134805 max 134805 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269610 ave 269610 max 269610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269610 Ave neighs/atom = 77.675 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 35 3 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) = 16.17 | 16.17 | 16.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15384.445 0 -15384.445 -948.5157 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3471 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: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8497 ave 8497 max 8497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134828 ave 134828 max 134828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269656 ave 269656 max 269656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269656 Ave neighs/atom = 77.6883 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) = 16.17 | 16.17 | 16.17 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 -15384.445 -15384.445 42.460643 104.23072 8.6151319 -948.5157 -948.5157 -0.69488825 -2843.9998 -0.85239101 2.2248983 1677.6492 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3471 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 | | 2.146e-06 | | |100.00 Nlocal: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8497 ave 8497 max 8497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134828 ave 134828 max 134828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269656 ave 269656 max 269656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269656 Ave neighs/atom = 77.6883 Neighbor list builds = 0 Dangerous builds = 0 3471 -15384.4448548351 eV 2.22489827188862 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03