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_Fe__SM_267016608755_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60843 3.60843 3.60843 Created orthogonal box = (0 -39.532 0) to (8.06869 39.532 8.83881) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.84122 5.27045 5.89254 Created 242 atoms create_atoms CPU = 0.000274181 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.84122 5.27045 5.89254 Created 242 atoms create_atoms CPU = 0.000138998 secs 242 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 = 3 27 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 12 atoms, new total = 472 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 = 3 27 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) = 10.98 | 10.98 | 10.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1985.6141 0 -1985.6141 -5289.7217 64 0 -1999.9216 0 -1999.9216 -21049.911 Loop time of 0.715472 on 1 procs for 64 steps with 472 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1985.61407484 -1999.91990153 -1999.92161068 Force two-norm initial, final = 14.5268 0.150016 Force max component initial, final = 4.48207 0.0343411 Final line search alpha, max atom move = 1 0.0343411 Iterations, force evaluations = 64 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71051 | 0.71051 | 0.71051 | 0.0 | 99.31 Neigh | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.19 Comm | 0.002002 | 0.002002 | 0.002002 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001625 | | | 0.23 Nlocal: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2760 ave 2760 max 2760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18162 ave 18162 max 18162 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36324 ave 36324 max 36324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36324 Ave neighs/atom = 76.9576 Neighbor list builds = 1 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -1999.9216 0 -1999.9216 -21049.911 5638.6534 70 0 -2000.15 0 -2000.15 -7394.12 5591.2476 Loop time of 0.0444722 on 1 procs for 6 steps with 472 atoms 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.92161068 -2000.14975825 -2000.15004743 Force two-norm initial, final = 75.9811 0.207111 Force max component initial, final = 55.121 0.0346813 Final line search alpha, max atom move = 0.00077739 2.69609e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043921 | 0.043921 | 0.043921 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004237 | | | 0.95 Nlocal: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2730 ave 2730 max 2730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18160 ave 18160 max 18160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36320 ave 36320 max 36320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36320 Ave neighs/atom = 76.9492 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 = 3 27 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) = 9.86 | 9.86 | 9.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2000.15 0 -2000.15 -7394.12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 472 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: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2732 ave 2732 max 2732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18190 ave 18190 max 18190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36380 ave 36380 max 36380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36380 Ave neighs/atom = 77.0763 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) = 9.86 | 9.86 | 9.86 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 -2000.15 -2000.15 8.0299537 79.063936 8.8067822 -7394.12 -7394.12 2.6317383 -22177.144 -7.8473935 2.2780104 316.2126 Loop time of 2.14577e-06 on 1 procs for 0 steps with 472 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: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2732 ave 2732 max 2732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18190 ave 18190 max 18190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36380 ave 36380 max 36380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36380 Ave neighs/atom = 77.0763 Neighbor list builds = 0 Dangerous builds = 0 472 -2000.1500474336 eV 2.2780104346782 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00