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 -54.4248 0) to (38.4816 54.4248 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.07604 6.20592 5.09701 Created 916 atoms create_atoms CPU = 0.000781059 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.07604 6.20592 5.09701 Created 916 atoms create_atoms CPU = 0.000593185 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 34 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 24 atoms, new total = 1808 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 = 12 34 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) = 14.33 | 14.33 | 14.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7450.5006 0 -7450.5006 12193.536 335 0 -7615.7045 0 -7615.7045 -14328.592 Loop time of 15.5988 on 1 procs for 335 steps with 1808 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 = -7450.50057686 -7615.69842443 -7615.70453647 Force two-norm initial, final = 126.457 0.279921 Force max component initial, final = 20.5654 0.0741658 Final line search alpha, max atom move = 1 0.0741658 Iterations, force evaluations = 335 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.489 | 15.489 | 15.489 | 0.0 | 99.30 Neigh | 0.04792 | 0.04792 | 0.04792 | 0.0 | 0.31 Comm | 0.035025 | 0.035025 | 0.035025 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02633 | | | 0.17 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85350 ave 85350 max 85350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170700 ave 170700 max 170700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170700 Ave neighs/atom = 94.4137 Neighbor list builds = 8 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 : 335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.51 | 14.51 | 14.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 335 0 -7615.7045 0 -7615.7045 -14328.592 21349.832 340 0 -7616.0509 0 -7616.0509 -13838.676 21346.762 Loop time of 0.183544 on 1 procs for 5 steps with 1808 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7615.70453647 -7616.05081888 -7616.05093774 Force two-norm initial, final = 131.181 0.667836 Force max component initial, final = 104.868 0.356333 Final line search alpha, max atom move = 0.000596262 0.000212468 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18193 | 0.18193 | 0.18193 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001249 | | | 0.68 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7845 ave 7845 max 7845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85438 ave 85438 max 85438 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170876 ave 170876 max 170876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170876 Ave neighs/atom = 94.5111 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 = 12 34 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) = 13.4 | 13.4 | 13.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7616.0509 0 -7616.0509 -13838.676 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7840 ave 7840 max 7840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85782 ave 85782 max 85782 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171564 ave 171564 max 171564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171564 Ave neighs/atom = 94.8916 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) = 13.4 | 13.4 | 13.4 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 -7616.0509 -7616.0509 38.33423 108.84951 5.1158617 -13838.676 -13838.676 26.642096 -41558.423 15.751903 2.347768 5112.6901 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7840 ave 7840 max 7840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85782 ave 85782 max 85782 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171564 ave 171564 max 171564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171564 Ave neighs/atom = 94.8916 Neighbor list builds = 0 Dangerous builds = 0 1808 -7616.05093774243 eV 2.34776799281135 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15