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 -35.2678 0) to (11.755 35.2678 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.45735 3.45735 2.851 Created 103 atoms create_atoms CPU = 0.000189066 secs 103 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.45735 3.45735 2.851 Created 103 atoms create_atoms CPU = 3.91006e-05 secs 103 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 24 1 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 = 202 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 24 1 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) = 10.29 | 10.29 | 10.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -849.78499 0 -849.78499 11700.996 47 0 -862.14706 0 -862.14706 -8034.244 Loop time of 0.230292 on 1 procs for 47 steps with 202 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 = -849.784986739 -862.146359726 -862.14705572 Force two-norm initial, final = 42.383 0.0679455 Force max component initial, final = 17.9941 0.0168989 Final line search alpha, max atom move = 1 0.0168989 Iterations, force evaluations = 47 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22756 | 0.22756 | 0.22756 | 0.0 | 98.81 Neigh | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.25 Comm | 0.0013537 | 0.0013537 | 0.0013537 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008051 | | | 0.35 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2188 ave 2188 max 2188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6526 ave 6526 max 6526 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13052 ave 13052 max 13052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13052 Ave neighs/atom = 64.6139 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -862.14706 0 -862.14706 -8034.244 2363.8886 55 0 -862.2255 0 -862.2255 2086.4216 2349.2341 Loop time of 0.0273359 on 1 procs for 8 steps with 202 atoms 109.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -862.14705572 -862.224857814 -862.225504485 Force two-norm initial, final = 24.1913 0.608215 Force max component initial, final = 22.326 0.476872 Final line search alpha, max atom move = 0.000850971 0.000405804 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026752 | 0.026752 | 0.026752 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004447 | | | 1.63 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2408 ave 2408 max 2408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6468 ave 6468 max 6468 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12936 ave 12936 max 12936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12936 Ave neighs/atom = 64.0396 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 24 1 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) = 9.163 | 9.163 | 9.163 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -862.2255 0 -862.2255 2086.4216 Loop time of 1.19209e-06 on 1 procs for 0 steps with 202 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: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2408 ave 2408 max 2408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6482 ave 6482 max 6482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12964 ave 12964 max 12964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12964 Ave neighs/atom = 64.1782 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) = 9.163 | 9.163 | 9.163 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 -862.2255 -862.2255 11.772086 70.535551 2.8292075 2086.4216 2086.4216 325.69957 5699.2893 234.27585 2.3410183 162.8832 Loop time of 9.53674e-07 on 1 procs for 0 steps with 202 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: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2408 ave 2408 max 2408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6482 ave 6482 max 6482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12964 ave 12964 max 12964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12964 Ave neighs/atom = 64.1782 Neighbor list builds = 0 Dangerous builds = 0 202 -862.225504485191 eV 2.34101826773797 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00