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_Fe__SM_042630680993_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -46.3261 0) to (9.4557 46.3261 6.9835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.29804 4.21121 4.65566 Created 265 atoms create_atoms CPU = 0.000238895 secs 265 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.29804 4.21121 4.65566 Created 265 atoms create_atoms CPU = 8.51154e-05 secs 265 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 = 4 31 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 6 atoms, new total = 524 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 = 4 31 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) = 11.24 | 11.24 | 11.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2201.0195 0 -2201.0195 20265.484 80 0 -2238.6178 0 -2238.6178 -6445.2877 Loop time of 0.879953 on 1 procs for 80 steps with 524 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2201.01949455 -2238.61604572 -2238.6178457 Force two-norm initial, final = 129.821 0.132914 Force max component initial, final = 44.5248 0.0320982 Final line search alpha, max atom move = 1 0.0320982 Iterations, force evaluations = 80 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87138 | 0.87138 | 0.87138 | 0.0 | 99.03 Neigh | 0.0031822 | 0.0031822 | 0.0031822 | 0.0 | 0.36 Comm | 0.0030861 | 0.0030861 | 0.0030861 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002301 | | | 0.26 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3271 ave 3271 max 3271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16894 ave 16894 max 16894 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33788 ave 33788 max 33788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33788 Ave neighs/atom = 64.4809 Neighbor list builds = 2 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.24 | 11.24 | 11.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -2238.6178 0 -2238.6178 -6445.2877 6118.1818 85 0 -2238.6963 0 -2238.6963 -891.2121 6097.4097 Loop time of 0.0304739 on 1 procs for 5 steps with 524 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2238.6178457 -2238.69606755 -2238.69630047 Force two-norm initial, final = 40.5437 0.87405 Force max component initial, final = 39.4784 0.853403 Final line search alpha, max atom move = 0.000458691 0.000391448 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029984 | 0.029984 | 0.029984 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000381 | | | 1.25 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3281 ave 3281 max 3281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16874 ave 16874 max 16874 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33748 ave 33748 max 33748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33748 Ave neighs/atom = 64.4046 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 = 4 31 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) = 10.12 | 10.12 | 10.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2238.6963 0 -2238.6963 -891.2121 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3281 ave 3281 max 3281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16880 ave 16880 max 16880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33760 ave 33760 max 33760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33760 Ave neighs/atom = 64.4275 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) = 10.12 | 10.12 | 10.12 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 -2238.6963 -2238.6963 9.4176991 92.652241 6.9878671 -891.2121 -891.2121 -223.34195 -2425.7725 -24.521884 2.2700942 416.17683 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3281 ave 3281 max 3281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16880 ave 16880 max 16880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33760 ave 33760 max 33760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33760 Ave neighs/atom = 64.4275 Neighbor list builds = 0 Dangerous builds = 0 524 -2238.69630047376 eV 2.2700942493824 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00