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 -30.4432 0) to (21.5246 30.4432 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.90911 4.80637 4.03192 Created 230 atoms create_atoms CPU = 0.000208139 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.90911 4.80637 4.03192 Created 230 atoms create_atoms CPU = 9.29832e-05 secs 230 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 = 7 19 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 6 atoms, new total = 454 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 = 7 19 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) = 11.07 | 11.07 | 11.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1801.5848 0 -1801.5848 104718 54 0 -1931.8058 0 -1931.8058 2664.2923 Loop time of 0.444553 on 1 procs for 54 steps with 454 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1801.58477275 -1931.80434997 -1931.80577721 Force two-norm initial, final = 358.782 0.143595 Force max component initial, final = 134.368 0.0432061 Final line search alpha, max atom move = 1 0.0432061 Iterations, force evaluations = 54 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44145 | 0.44145 | 0.44145 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001292 | | | 0.29 Nlocal: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3094 ave 3094 max 3094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50004 ave 50004 max 50004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50004 Ave neighs/atom = 110.141 Neighbor list builds = 0 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.07 | 11.07 | 11.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -1931.8058 0 -1931.8058 2664.2923 5284.0413 58 0 -1931.857 0 -1931.857 164.98756 5291.5364 Loop time of 0.0326481 on 1 procs for 4 steps with 454 atoms 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1931.80577721 -1931.85663651 -1931.85703293 Force two-norm initial, final = 30.1694 0.859278 Force max component initial, final = 29.4751 0.803844 Final line search alpha, max atom move = 0.000391975 0.000315087 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032151 | 0.032151 | 0.032151 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003824 | | | 1.17 Nlocal: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3070 ave 3070 max 3070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24710 ave 24710 max 24710 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49420 ave 49420 max 49420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49420 Ave neighs/atom = 108.855 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 = 7 19 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) = 9.944 | 9.944 | 9.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1931.857 0 -1931.857 164.98756 Loop time of 9.53674e-07 on 1 procs for 0 steps with 454 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: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3070 ave 3070 max 3070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24674 ave 24674 max 24674 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49348 ave 49348 max 49348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49348 Ave neighs/atom = 108.696 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) = 9.944 | 9.944 | 9.944 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 -1931.857 -1931.857 21.59055 60.886357 4.0252984 164.98756 164.98756 244.13477 192.53991 58.287994 2.2881798 365.91418 Loop time of 1.90735e-06 on 1 procs for 0 steps with 454 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: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3070 ave 3070 max 3070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24674 ave 24674 max 24674 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49348 ave 49348 max 49348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49348 Ave neighs/atom = 108.696 Neighbor list builds = 0 Dangerous builds = 0 454 -1931.85703293292 eV 2.28817983169537 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00