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_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60413 3.60413 3.60413 Created orthogonal box = (0 -64.8779 0) to (45.8731 64.8779 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.22968 6.00688 5.09701 Created 1298 atoms create_atoms CPU = 0.000663996 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.22968 6.00688 5.09701 Created 1298 atoms create_atoms CPU = 0.000540018 secs 1298 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 40 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 22 atoms, new total = 2574 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 40 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) = 16.72 | 16.72 | 16.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10635.91 0 -10635.91 10293.139 880 0 -10879.245 0 -10879.245 -13802.65 Loop time of 54.4253 on 1 procs for 880 steps with 2574 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 = -10635.9104819 -10879.2362478 -10879.2446369 Force two-norm initial, final = 103.199 0.330616 Force max component initial, final = 27.8294 0.0840087 Final line search alpha, max atom move = 1 0.0840087 Iterations, force evaluations = 880 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.097 | 54.097 | 54.097 | 0.0 | 99.40 Neigh | 0.11575 | 0.11575 | 0.11575 | 0.0 | 0.21 Comm | 0.12202 | 0.12202 | 0.12202 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09095 | | | 0.17 Nlocal: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10334 ave 10334 max 10334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126750 ave 126750 max 126750 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253500 ave 253500 max 253500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253500 Ave neighs/atom = 98.4848 Neighbor list builds = 14 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 : 880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.11 | 17.11 | 17.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 880 0 -10879.245 0 -10879.245 -13802.65 30338.911 904 0 -10893.16 0 -10893.16 7899.7215 29899.732 Loop time of 0.892702 on 1 procs for 24 steps with 2574 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10879.2446369 -10893.1599197 -10893.1599971 Force two-norm initial, final = 1141.79 2.35221 Force max component initial, final = 1134.87 1.1736 Final line search alpha, max atom move = 0.000751014 0.000881386 Iterations, force evaluations = 24 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88387 | 0.88387 | 0.88387 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001776 | 0.001776 | 0.001776 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007056 | | | 0.79 Nlocal: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10332 ave 10332 max 10332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127591 ave 127591 max 127591 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255182 ave 255182 max 255182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255182 Ave neighs/atom = 99.1383 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 40 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) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10893.16 0 -10893.16 7899.7215 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2574 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 | | 1.907e-06 | | |100.00 Nlocal: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10527 ave 10527 max 10527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130162 ave 130162 max 130162 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260324 ave 260324 max 260324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260324 Ave neighs/atom = 101.136 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) = 16.03 | 16.03 | 16.03 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 -10893.16 -10893.16 46.26864 129.75584 4.9802786 7899.7215 7899.7215 -63.429358 23821.039 -58.444847 2.3213799 9270.4292 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2574 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: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10527 ave 10527 max 10527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130162 ave 130162 max 130162 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260324 ave 260324 max 260324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260324 Ave neighs/atom = 101.136 Neighbor list builds = 0 Dangerous builds = 0 2574 -10893.1599970989 eV 2.32137988691552 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:55