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 -46.3261 0) to (16.3777 46.3261 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46666 4.91307 4.03192 Created 266 atoms create_atoms CPU = 0.000259876 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46666 4.91307 4.03192 Created 266 atoms create_atoms CPU = 0.000140905 secs 266 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 29 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 = 524 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 29 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) = 11.33 | 11.33 | 11.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2116.1285 0 -2116.1285 74770.982 53 0 -2231.3964 0 -2231.3964 -4846.1882 Loop time of 0.427108 on 1 procs for 53 steps with 524 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2116.12849525 -2231.39444827 -2231.39644669 Force two-norm initial, final = 341.557 0.197929 Force max component initial, final = 105.725 0.0595823 Final line search alpha, max atom move = 1 0.0595823 Iterations, force evaluations = 53 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42234 | 0.42234 | 0.42234 | 0.0 | 98.88 Neigh | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.31 Comm | 0.0021119 | 0.0021119 | 0.0021119 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001356 | | | 0.32 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28732 ave 28732 max 28732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57464 ave 57464 max 57464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57464 Ave neighs/atom = 109.664 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.33 | 11.33 | 11.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -2231.3964 0 -2231.3964 -4846.1882 6118.1671 55 0 -2231.4007 0 -2231.4007 -3293.7636 6112.4964 Loop time of 0.03022 on 1 procs for 2 steps with 524 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2231.39644669 -2231.40034798 -2231.40067705 Force two-norm initial, final = 10.7538 0.200626 Force max component initial, final = 9.52996 0.0571377 Final line search alpha, max atom move = 0.000596423 3.40782e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029752 | 0.029752 | 0.029752 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003469 | | | 1.15 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28840 ave 28840 max 28840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57680 ave 57680 max 57680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57680 Ave neighs/atom = 110.076 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 = 6 29 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) = 10.21 | 10.21 | 10.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2231.4007 0 -2231.4007 -3293.7636 Loop time of 1.19209e-06 on 1 procs for 0 steps with 524 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 | | 1.192e-06 | | |100.00 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28840 ave 28840 max 28840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57680 ave 57680 max 57680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57680 Ave neighs/atom = 110.076 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) = 10.21 | 10.21 | 10.21 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 -2231.4007 -2231.4007 16.364014 92.652167 4.0315606 -3293.7636 -3293.7636 -0.58888763 -9873.8683 -6.8335414 2.2836759 271.30387 Loop time of 1.19209e-06 on 1 procs for 0 steps with 524 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 | | 1.192e-06 | | |100.00 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28840 ave 28840 max 28840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57680 ave 57680 max 57680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57680 Ave neighs/atom = 110.076 Neighbor list builds = 0 Dangerous builds = 0 524 -2231.40067705288 eV 2.28367590258239 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00