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 -35.1523 0) to (12.4272 35.1523 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57845 3.69995 4.03192 Created 154 atoms create_atoms CPU = 0.000247955 secs 154 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57845 3.69995 4.03192 Created 154 atoms create_atoms CPU = 7.51019e-05 secs 154 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 = 5 24 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 8 atoms, new total = 300 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 = 5 24 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) = 10.55 | 10.55 | 10.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1273.9837 0 -1273.9837 -1528.1016 30 0 -1279.3972 0 -1279.3972 -12923.42 Loop time of 0.19528 on 1 procs for 30 steps with 300 atoms 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1273.98371211 -1279.39603413 -1279.39723732 Force two-norm initial, final = 10.5505 0.0825431 Force max component initial, final = 3.28102 0.0127886 Final line search alpha, max atom move = 1 0.0127886 Iterations, force evaluations = 30 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19375 | 0.19375 | 0.19375 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006175 | | | 0.32 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2456 ave 2456 max 2456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9602 ave 9602 max 9602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19204 ave 19204 max 19204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19204 Ave neighs/atom = 64.0133 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.55 | 10.55 | 10.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -1279.3972 0 -1279.3972 -12923.42 3522.6585 35 0 -1279.4904 0 -1279.4904 -1834.3406 3498.591 Loop time of 0.0307701 on 1 procs for 5 steps with 300 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1279.39723732 -1279.49043683 -1279.49044255 Force two-norm initial, final = 38.3293 0.123475 Force max component initial, final = 27.5717 0.0502076 Final line search alpha, max atom move = 0.00802664 0.000402998 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030239 | 0.030239 | 0.030239 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004051 | | | 1.32 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2456 ave 2456 max 2456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9660 ave 9660 max 9660 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19320 ave 19320 max 19320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19320 Ave neighs/atom = 64.4 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 = 5 24 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) = 9.424 | 9.424 | 9.424 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1279.4904 0 -1279.4904 -1834.3406 Loop time of 1.19209e-06 on 1 procs for 0 steps with 300 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: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2460 ave 2460 max 2460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9680 ave 9680 max 9680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19360 ave 19360 max 19360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19360 Ave neighs/atom = 64.5333 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) = 9.424 | 9.424 | 9.424 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 -1279.4904 -1279.4904 12.386401 70.304683 4.017573 -1834.3406 -1834.3406 -22.916996 -5498.7179 18.613166 2.3135499 249.48539 Loop time of 2.14577e-06 on 1 procs for 0 steps with 300 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: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2460 ave 2460 max 2460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9680 ave 9680 max 9680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19360 ave 19360 max 19360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19360 Ave neighs/atom = 64.5333 Neighbor list builds = 0 Dangerous builds = 0 300 -1279.49044255242 eV 2.31354989935442 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00