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 = 3.60434 3.60434 3.60434 Created orthogonal box = (0 -41.4144 0) to (29.2818 41.4144 5.09731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2113 5.64692 5.09731 Created 532 atoms create_atoms CPU = 0.000313044 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2113 5.64692 5.09731 Created 532 atoms create_atoms CPU = 0.000175953 secs 532 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 = 10 28 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 24 atoms, new total = 1040 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 = 10 28 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) = 12.16 | 12.16 | 12.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4375.8461 0 -4375.8461 -4615.7676 412 0 -4418.1143 0 -4418.1143 -28952.475 Loop time of 11.6177 on 1 procs for 412 steps with 1040 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4375.84608564 -4418.11004961 -4418.11428937 Force two-norm initial, final = 19.1559 0.185754 Force max component initial, final = 5.03636 0.0357917 Final line search alpha, max atom move = 1 0.0357917 Iterations, force evaluations = 412 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.549 | 11.549 | 11.549 | 0.0 | 99.41 Neigh | 0.021196 | 0.021196 | 0.021196 | 0.0 | 0.18 Comm | 0.026702 | 0.026702 | 0.026702 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02054 | | | 0.18 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4566 ave 4566 max 4566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34972 ave 34972 max 34972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69944 ave 69944 max 69944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69944 Ave neighs/atom = 67.2538 Neighbor list builds = 8 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 : 412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.17 | 12.17 | 12.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 412 0 -4418.1143 0 -4418.1143 -28952.475 12362.897 431 0 -4423.7337 0 -4423.7337 14700.305 12024.127 Loop time of 0.300391 on 1 procs for 19 steps with 1040 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4418.11428937 -4423.73333712 -4423.73371049 Force two-norm initial, final = 547.529 0.872907 Force max component initial, final = 436.814 0.192859 Final line search alpha, max atom move = 0.000230549 4.44635e-05 Iterations, force evaluations = 19 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29754 | 0.29754 | 0.29754 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002274 | | | 0.76 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4623 ave 4623 max 4623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34978 ave 34978 max 34978 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69956 ave 69956 max 69956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69956 Ave neighs/atom = 67.2654 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 = 10 28 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) = 11.04 | 11.04 | 11.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4423.7337 0 -4423.7337 14700.305 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1040 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 | | 1.192e-06 | | |100.00 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35627 ave 35627 max 35627 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 68.5135 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) = 11.04 | 11.04 | 11.04 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 -4423.7337 -4423.7337 28.992723 82.828717 5.0070693 14700.305 14700.305 -25.444175 44130.417 -4.0582124 2.3552955 2540.121 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1040 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 | | 1.192e-06 | | |100.00 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35627 ave 35627 max 35627 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 68.5135 Neighbor list builds = 0 Dangerous builds = 0 1040 -4423.73371048875 eV 2.35529552736082 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11