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 = 2.851 2.851 2.851 Created orthogonal box = (0 -56.4497 0) to (34.5665 56.4497 6.98349) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.99749 4.03192 4.65566 Created 1181 atoms create_atoms CPU = 0.000562191 secs 1181 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.99749 4.03192 4.65566 Created 1181 atoms create_atoms CPU = 0.00043416 secs 1181 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 = 11 35 3 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 34 atoms, new total = 2328 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 = 11 35 3 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) = 16.89 | 16.89 | 16.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9825.1192 0 -9825.1192 11416.272 56 0 -9919.0284 0 -9919.0284 -9939.6047 Loop time of 2.22228 on 1 procs for 56 steps with 2328 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 = -9825.11915172 -9919.01877747 -9919.02841408 Force two-norm initial, final = 135.898 0.429641 Force max component initial, final = 27.3331 0.0584481 Final line search alpha, max atom move = 1 0.0584481 Iterations, force evaluations = 56 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2063 | 2.2063 | 2.2063 | 0.0 | 99.28 Neigh | 0.0063019 | 0.0063019 | 0.0063019 | 0.0 | 0.28 Comm | 0.0048406 | 0.0048406 | 0.0048406 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004824 | | | 0.22 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7773 ave 7773 max 7773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127546 ave 127546 max 127546 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255092 ave 255092 max 255092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255092 Ave neighs/atom = 109.576 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.89 | 16.89 | 16.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -9919.0284 0 -9919.0284 -9939.6047 27253.353 60 0 -9919.5978 0 -9919.5978 0.68021043 27090.2 Loop time of 0.151806 on 1 procs for 4 steps with 2328 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9919.02841408 -9919.59514835 -9919.59784787 Force two-norm initial, final = 269.217 5.81992 Force max component initial, final = 195.523 5.75496 Final line search alpha, max atom move = 6.15406e-05 0.000354163 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1504 | 0.1504 | 0.1504 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001133 | | | 0.75 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7773 ave 7773 max 7773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127392 ave 127392 max 127392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254784 ave 254784 max 254784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254784 Ave neighs/atom = 109.443 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 = 11 35 3 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) = 15.76 | 15.76 | 15.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9919.5978 0 -9919.5978 0.68021043 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7782 ave 7782 max 7782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127471 ave 127471 max 127471 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254942 ave 254942 max 254942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254942 Ave neighs/atom = 109.511 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) = 15.76 | 15.76 | 15.76 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 -9919.5978 -9919.5978 34.451535 112.89946 6.9648502 0.68021043 0.68021043 -41.762651 -295.64968 339.45296 2.3128741 1421.5108 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7782 ave 7782 max 7782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127471 ave 127471 max 127471 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254942 ave 254942 max 254942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254942 Ave neighs/atom = 109.511 Neighbor list builds = 0 Dangerous builds = 0 2328 -9919.59784787448 eV 2.31287406367596 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02