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_KimJungLee_2009_FeTiC__SM_531038274471_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.6111 3.6111 3.6111 Created orthogonal box = (0 -54.53 0) to (38.556 54.53 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08779 5.26132 5.10686 Created 916 atoms create_atoms CPU = 0.000684977 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08779 5.26132 5.10686 Created 916 atoms create_atoms CPU = 0.000566006 secs 916 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 33 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 = 1803 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 33 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) = 16.06 | 16.06 | 16.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7574.0411 0 -7574.0411 756.89713 672 0 -7679.4346 0 -7679.4346 -15122.784 Loop time of 61.4464 on 1 procs for 672 steps with 1803 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 = -7574.04106412 -7679.42701379 -7679.43460823 Force two-norm initial, final = 47.3809 0.336021 Force max component initial, final = 8.07927 0.0619163 Final line search alpha, max atom move = 0.494717 0.030631 Iterations, force evaluations = 672 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.159 | 61.159 | 61.159 | 0.0 | 99.53 Neigh | 0.15514 | 0.15514 | 0.15514 | 0.0 | 0.25 Comm | 0.077832 | 0.077832 | 0.077832 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05471 | | | 0.09 Nlocal: 1803 ave 1803 max 1803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8274 ave 8274 max 8274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100949 ave 100949 max 100949 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201898 ave 201898 max 201898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201898 Ave neighs/atom = 111.979 Neighbor list builds = 26 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 : 672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.06 | 16.06 | 16.06 Mbytes Step Temp E_pair E_mol TotEng Press Volume 672 0 -7679.4346 0 -7679.4346 -15122.784 21473.934 698 0 -7690.8454 0 -7690.8454 10164.171 21129.448 Loop time of 1.74888 on 1 procs for 26 steps with 1803 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7679.43460823 -7690.84528275 -7690.84539731 Force two-norm initial, final = 875.051 3.32042 Force max component initial, final = 873.609 2.46396 Final line search alpha, max atom move = 0.0030151 0.00742908 Iterations, force evaluations = 26 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7414 | 1.7414 | 1.7414 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015349 | 0.0015349 | 0.0015349 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005991 | | | 0.34 Nlocal: 1803 ave 1803 max 1803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8271 ave 8271 max 8271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100918 ave 100918 max 100918 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201836 ave 201836 max 201836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201836 Ave neighs/atom = 111.945 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 33 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) = 14.94 | 14.94 | 14.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7690.8454 0 -7690.8454 10164.171 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1803 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: 1803 ave 1803 max 1803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8413 ave 8413 max 8413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101375 ave 101375 max 101375 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202750 ave 202750 max 202750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202750 Ave neighs/atom = 112.451 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) = 14.94 | 14.94 | 14.94 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 -7690.8454 -7690.8454 38.896589 109.06001 4.9809378 10164.171 10164.171 146.05946 30164.225 182.22696 2.2649997 4144.6345 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1803 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: 1803 ave 1803 max 1803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8413 ave 8413 max 8413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101375 ave 101375 max 101375 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202750 ave 202750 max 202750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202750 Ave neighs/atom = 112.451 Neighbor list builds = 0 Dangerous builds = 0 1803 -7690.84539731042 eV 2.26499966088593 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:03