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 -37.8256 0) to (13.3724 37.8256 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.86268 4.29804 4.03192 Created 178 atoms create_atoms CPU = 0.000196934 secs 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.86268 4.29804 4.03192 Created 178 atoms create_atoms CPU = 7.51019e-05 secs 178 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 26 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 = 348 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 26 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) = 10.64 | 10.64 | 10.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1476.5033 0 -1476.5033 -693.39058 39 0 -1485.4941 0 -1485.4941 -11076.981 Loop time of 0.271745 on 1 procs for 39 steps with 348 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1476.50325679 -1485.4932135 -1485.49411009 Force two-norm initial, final = 18.6125 0.0859744 Force max component initial, final = 6.73294 0.0123905 Final line search alpha, max atom move = 1 0.0123905 Iterations, force evaluations = 39 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26842 | 0.26842 | 0.26842 | 0.0 | 98.78 Neigh | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.37 Comm | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008893 | | | 0.33 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2716 ave 2716 max 2716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11178 ave 11178 max 11178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22356 ave 22356 max 22356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22356 Ave neighs/atom = 64.2414 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.64 | 10.64 | 10.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -1485.4941 0 -1485.4941 -11076.981 4078.8443 43 0 -1485.5918 0 -1485.5918 -701.38428 4052.8765 Loop time of 0.020123 on 1 procs for 4 steps with 348 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1485.49411009 -1485.59046013 -1485.5918088 Force two-norm initial, final = 43.1225 0.608163 Force max component initial, final = 31.7464 0.504547 Final line search alpha, max atom move = 0.000232938 0.000117528 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019718 | 0.019718 | 0.019718 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003164 | | | 1.57 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2748 ave 2748 max 2748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11174 ave 11174 max 11174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22348 ave 22348 max 22348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22348 Ave neighs/atom = 64.2184 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 26 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) = 9.511 | 9.511 | 9.511 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1485.5918 0 -1485.5918 -701.38428 Loop time of 9.53674e-07 on 1 procs for 0 steps with 348 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: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2748 ave 2748 max 2748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11176 ave 11176 max 11176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22352 ave 22352 max 22352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22352 Ave neighs/atom = 64.2299 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) = 9.511 | 9.511 | 9.511 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 -1485.5918 -1485.5918 13.333328 75.651284 4.0179866 -701.38428 -701.38428 198.87439 -2178.7144 -124.3128 2.2628329 271.95169 Loop time of 9.53674e-07 on 1 procs for 0 steps with 348 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: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2748 ave 2748 max 2748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11176 ave 11176 max 11176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22352 ave 22352 max 22352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22352 Ave neighs/atom = 64.2299 Neighbor list builds = 0 Dangerous builds = 0 348 -1485.59180880067 eV 2.26283293404141 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00