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 -36.7586 0) to (31.8308 36.7586 6.24253) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71322 5.65462 6.24253 Created 628 atoms create_atoms CPU = 0.000296116 secs 628 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71322 5.65462 6.24253 Created 629 atoms create_atoms CPU = 0.000182152 secs 629 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 = 10 23 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 29 atoms, new total = 1228 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 = 10 23 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) = 13.15 | 13.15 | 13.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5045.2758 0 -5045.2758 6432.4861 429 0 -5158.05 0 -5158.05 -20314.504 Loop time of 13.2309 on 1 procs for 429 steps with 1228 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 = -5045.27581221 -5158.04493127 -5158.04996756 Force two-norm initial, final = 75.3481 0.334589 Force max component initial, final = 24.2922 0.164419 Final line search alpha, max atom move = 1 0.164419 Iterations, force evaluations = 429 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.149 | 13.149 | 13.149 | 0.0 | 99.38 Neigh | 0.025729 | 0.025729 | 0.025729 | 0.0 | 0.19 Comm | 0.031756 | 0.031756 | 0.031756 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02483 | | | 0.19 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59548 ave 59548 max 59548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119096 ave 119096 max 119096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119096 Ave neighs/atom = 96.9837 Neighbor list builds = 7 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 : 429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.31 | 13.31 | 13.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 429 0 -5158.05 0 -5158.05 -20314.504 14608.245 447 0 -5161.2516 0 -5161.2516 -6005.3632 14479.896 Loop time of 0.307893 on 1 procs for 18 steps with 1228 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5158.04996756 -5161.24802056 -5161.25161663 Force two-norm initial, final = 347.598 15.8952 Force max component initial, final = 343.127 12.08 Final line search alpha, max atom move = 0.00429665 0.0519034 Iterations, force evaluations = 18 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30468 | 0.30468 | 0.30468 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002575 | | | 0.84 Nlocal: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119092 ave 119092 max 119092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119092 Ave neighs/atom = 96.9805 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 = 10 23 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) = 12.2 | 12.2 | 12.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5161.2516 0 -5161.2516 -6005.3632 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1228 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: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60467 ave 60467 max 60467 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120934 ave 120934 max 120934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120934 Ave neighs/atom = 98.4805 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) = 12.2 | 12.2 | 12.2 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 -5161.2516 -5161.2516 31.286032 73.517298 6.2954302 -6005.3632 -6005.3632 1313.7525 -20457.884 1128.0422 2.2736409 2973.7035 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1228 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: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60467 ave 60467 max 60467 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120934 ave 120934 max 120934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120934 Ave neighs/atom = 98.4805 Neighbor list builds = 0 Dangerous builds = 0 1228 -5161.25161663053 eV 2.27364085619853 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13