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 -36.2902 0) to (8.553 36.2902 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.75167 4.03192 4.03192 Created 109 atoms create_atoms CPU = 0.000156879 secs 109 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.75167 4.03192 4.03192 Created 109 atoms create_atoms CPU = 4.41074e-05 secs 109 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 25 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 4 atoms, new total = 214 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 25 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) = 10.39 | 10.39 | 10.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -891.5316 0 -891.5316 30837.298 48 0 -913.09296 0 -913.09296 -6625.9426 Loop time of 0.250921 on 1 procs for 48 steps with 214 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -891.531600218 -913.092086254 -913.092958824 Force two-norm initial, final = 118.742 0.0826905 Force max component initial, final = 56.1047 0.0247548 Final line search alpha, max atom move = 1 0.0247548 Iterations, force evaluations = 48 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24805 | 0.24805 | 0.24805 | 0.0 | 98.85 Neigh | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.27 Comm | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007741 | | | 0.31 Nlocal: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6866 ave 6866 max 6866 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13732 ave 13732 max 13732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13732 Ave neighs/atom = 64.1682 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.39 | 10.39 | 10.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -913.09296 0 -913.09296 -6625.9426 2502.9352 51 0 -913.1224 0 -913.1224 734.5479 2491.6901 Loop time of 0.0145938 on 1 procs for 3 steps with 214 atoms 137.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -913.092958824 -913.121817943 -913.122402749 Force two-norm initial, final = 18.4407 0.0961572 Force max component initial, final = 13.4714 0.0268478 Final line search alpha, max atom move = 0.000521803 1.40093e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014297 | 0.014297 | 0.014297 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002244 | | | 1.54 Nlocal: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6850 ave 6850 max 6850 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13700 ave 13700 max 13700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13700 Ave neighs/atom = 64.0187 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 25 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) = 9.265 | 9.265 | 9.265 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -913.1224 0 -913.1224 734.5479 Loop time of 2.14577e-06 on 1 procs for 0 steps with 214 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: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6850 ave 6850 max 6850 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13700 ave 13700 max 13700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13700 Ave neighs/atom = 64.0187 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) = 9.265 | 9.265 | 9.265 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 -913.1224 -913.1224 8.5330922 72.580318 4.0231732 734.5479 734.5479 -4.839897 2206.8203 1.6633125 2.2986525 208.90216 Loop time of 9.53674e-07 on 1 procs for 0 steps with 214 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: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6850 ave 6850 max 6850 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13700 ave 13700 max 13700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13700 Ave neighs/atom = 64.0187 Neighbor list builds = 0 Dangerous builds = 0 214 -913.122402749495 eV 2.29865245922761 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00