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 -38.8213 0) to (19.4088 38.8213 3.60413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.68489 4.68489 3.60413 Created 234 atoms create_atoms CPU = 0.000227928 secs 234 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.68489 4.68489 3.60413 Created 234 atoms create_atoms CPU = 9.39369e-05 secs 234 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 = 6 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 4 atoms, new total = 464 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 = 6 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) = 10.98 | 10.98 | 10.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1818.7712 0 -1818.7712 116885.7 80 0 -1926.8654 0 -1926.8654 10456.638 Loop time of 1.08967 on 1 procs for 80 steps with 464 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1818.77120309 -1926.86364959 -1926.86539028 Force two-norm initial, final = 158.47 0.1948 Force max component initial, final = 44.4782 0.0585689 Final line search alpha, max atom move = 1 0.0585689 Iterations, force evaluations = 80 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0829 | 1.0829 | 1.0829 | 0.0 | 99.38 Neigh | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.11 Comm | 0.0034854 | 0.0034854 | 0.0034854 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002089 | | | 0.19 Nlocal: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4061 ave 4061 max 4061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20462 ave 20462 max 20462 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40924 ave 40924 max 40924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40924 Ave neighs/atom = 88.1983 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -1926.8654 0 -1926.8654 10456.638 5431.2422 418 0 -1951.481 0 -1951.481 -10943.994 5480.9539 Loop time of 2.35276 on 1 procs for 338 steps with 464 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 = -1926.86539028 -1951.47945377 -1951.48095369 Force two-norm initial, final = 229.412 3.09945 Force max component initial, final = 222.049 1.91618 Final line search alpha, max atom move = 0.000267372 0.000512333 Iterations, force evaluations = 338 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3182 | 2.3182 | 2.3182 | 0.0 | 98.53 Neigh | 0.001508 | 0.001508 | 0.001508 | 0.0 | 0.06 Comm | 0.0073953 | 0.0073953 | 0.0073953 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02566 | | | 1.09 Nlocal: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21506 ave 21506 max 21506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43012 ave 43012 max 43012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43012 Ave neighs/atom = 92.6983 Neighbor list builds = 1 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 = 6 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) = 9.918 | 9.918 | 9.918 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1951.481 0 -1951.481 -10943.994 Loop time of 1.90735e-06 on 1 procs for 0 steps with 464 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: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3248 ave 3248 max 3248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23154 ave 23154 max 23154 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46308 ave 46308 max 46308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46308 Ave neighs/atom = 99.8017 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) = 9.918 | 9.918 | 9.918 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 -1951.481 -1951.481 18.007225 77.642516 3.9202139 -10943.994 -10943.994 -519.68206 -31884.923 -427.37805 2.2961213 728.39874 Loop time of 9.53674e-07 on 1 procs for 0 steps with 464 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: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3248 ave 3248 max 3248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23154 ave 23154 max 23154 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46308 ave 46308 max 46308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46308 Ave neighs/atom = 99.8017 Neighbor list builds = 0 Dangerous builds = 0 464 -1951.48095369295 eV 2.29612128995431 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03