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 -42.0346 0) to (14.8602 42.0346 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.11891 6.18103 5.09701 Created 274 atoms create_atoms CPU = 0.000340939 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.11891 6.18103 5.09701 Created 274 atoms create_atoms CPU = 0.000215054 secs 274 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 = 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 = 540 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 = 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) = 11.3 | 11.3 | 11.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2212.993 0 -2212.993 25474.141 145 0 -2272.9059 0 -2272.9059 -12325.892 Loop time of 2.06239 on 1 procs for 145 steps with 540 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2212.99302414 -2272.9037184 -2272.90588379 Force two-norm initial, final = 80.8782 0.152963 Force max component initial, final = 23.2787 0.0239618 Final line search alpha, max atom move = 1 0.0239618 Iterations, force evaluations = 145 259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0445 | 2.0445 | 2.0445 | 0.0 | 99.13 Neigh | 0.0062571 | 0.0062571 | 0.0062571 | 0.0 | 0.30 Comm | 0.0071273 | 0.0071273 | 0.0071273 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00452 | | | 0.22 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3663 ave 3663 max 3663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24975 ave 24975 max 24975 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49950 ave 49950 max 49950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49950 Ave neighs/atom = 92.5 Neighbor list builds = 4 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 : 145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.34 | 11.34 | 11.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145 0 -2272.9059 0 -2272.9059 -12325.892 6367.618 163 0 -2274.7566 0 -2274.7566 -14193.19 6376.3366 Loop time of 0.161969 on 1 procs for 18 steps with 540 atoms 105.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2272.90588379 -2274.75606812 -2274.75659074 Force two-norm initial, final = 160.566 1.23092 Force max component initial, final = 115.532 0.496614 Final line search alpha, max atom move = 0.000580024 0.000288048 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1598 | 0.1598 | 0.1598 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001713 | | | 1.06 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3659 ave 3659 max 3659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49992 ave 49992 max 49992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49992 Ave neighs/atom = 92.5778 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 = 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) = 10.22 | 10.22 | 10.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2274.7566 0 -2274.7566 -14193.19 Loop time of 1.90735e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25253 ave 25253 max 25253 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50506 ave 50506 max 50506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50506 Ave neighs/atom = 93.5296 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) = 10.22 | 10.22 | 10.22 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 -2274.7566 -2274.7566 14.628367 84.069212 5.1848763 -14193.19 -14193.19 67.769002 -42520.404 -126.93486 2.3610454 1992.7162 Loop time of 2.14577e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25253 ave 25253 max 25253 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50506 ave 50506 max 50506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50506 Ave neighs/atom = 93.5296 Neighbor list builds = 0 Dangerous builds = 0 540 -2274.75659074097 eV 2.36104542769474 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02