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 -58.5638 0) to (11.9535 58.5638 8.82828) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.43343 5.32365 5.88552 Created 530 atoms create_atoms CPU = 0.000416994 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.43343 5.32365 5.88552 Created 530 atoms create_atoms CPU = 0.000276089 secs 530 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 = 4 37 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 16 atoms, new total = 1044 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 = 4 37 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) = 12.36 | 12.36 | 12.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4321.6535 0 -4321.6535 -1244.9465 176 0 -4371.8713 0 -4371.8713 -11678.667 Loop time of 5.05087 on 1 procs for 176 steps with 1044 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 = -4321.65347237 -4371.8674837 -4371.8713403 Force two-norm initial, final = 24.7381 0.211693 Force max component initial, final = 6.83357 0.0472444 Final line search alpha, max atom move = 0.888533 0.0419782 Iterations, force evaluations = 176 333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0197 | 5.0197 | 5.0197 | 0.0 | 99.38 Neigh | 0.012046 | 0.012046 | 0.012046 | 0.0 | 0.24 Comm | 0.010623 | 0.010623 | 0.010623 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008552 | | | 0.17 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4925 ave 4925 max 4925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48910 ave 48910 max 48910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97820 ave 97820 max 97820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97820 Ave neighs/atom = 93.6973 Neighbor list builds = 3 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 : 176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.46 | 12.46 | 12.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176 0 -4371.8713 0 -4371.8713 -11678.667 12360.371 206 0 -4377.3516 0 -4377.3516 -12740.979 12358.788 Loop time of 0.414834 on 1 procs for 30 steps with 1044 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4371.8713403 -4377.35047624 -4377.3515651 Force two-norm initial, final = 350.225 2.22378 Force max component initial, final = 270.576 0.697536 Final line search alpha, max atom move = 0.000285313 0.000199016 Iterations, force evaluations = 30 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41025 | 0.41025 | 0.41025 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003659 | | | 0.88 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4954 ave 4954 max 4954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48972 ave 48972 max 48972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97944 ave 97944 max 97944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97944 Ave neighs/atom = 93.8161 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 = 4 37 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) = 11.74 | 11.74 | 11.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4377.3516 0 -4377.3516 -12740.979 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4873 ave 4873 max 4873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50060 ave 50060 max 50060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100120 ave 100120 max 100120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100120 Ave neighs/atom = 95.9004 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) = 11.74 | 11.74 | 11.74 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 -4377.3516 -4377.3516 11.698632 117.12753 9.019487 -12740.979 -12740.979 88.499297 -38232.941 -78.495131 2.3528717 1569.5988 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4873 ave 4873 max 4873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50060 ave 50060 max 50060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100120 ave 100120 max 100120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100120 Ave neighs/atom = 95.9004 Neighbor list builds = 0 Dangerous builds = 0 1044 -4377.35156509664 eV 2.35287170011891 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05