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 -51.4809 0) to (36.3999 51.4809 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70979 4.54211 5.09701 Created 821 atoms create_atoms CPU = 0.000329971 secs 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70979 4.54211 5.09701 Created 821 atoms create_atoms CPU = 0.000216007 secs 821 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 32 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 31 atoms, new total = 1611 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 32 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) = 13.92 | 13.92 | 13.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6663.4287 0 -6663.4287 -2682.92 319 0 -6783.3833 0 -6783.3833 -19562.24 Loop time of 12.5347 on 1 procs for 319 steps with 1611 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 = -6663.42868236 -6783.37696663 -6783.38327803 Force two-norm initial, final = 20.0914 0.318185 Force max component initial, final = 4.14957 0.0894046 Final line search alpha, max atom move = 0.971656 0.0868705 Iterations, force evaluations = 319 577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.448 | 12.448 | 12.448 | 0.0 | 99.31 Neigh | 0.034548 | 0.034548 | 0.034548 | 0.0 | 0.28 Comm | 0.029287 | 0.029287 | 0.029287 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0225 | | | 0.18 Nlocal: 1611 ave 1611 max 1611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77653 ave 77653 max 77653 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155306 ave 155306 max 155306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155306 Ave neighs/atom = 96.4035 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 : 319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.12 | 14.12 | 14.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 319 0 -6783.3833 0 -6783.3833 -19562.24 19102.554 338 0 -6788.9872 0 -6788.9872 5995.0968 18790.678 Loop time of 0.415442 on 1 procs for 19 steps with 1611 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6783.38327803 -6788.98190778 -6788.98717485 Force two-norm initial, final = 619.96 1.77129 Force max component initial, final = 607.938 0.989998 Final line search alpha, max atom move = 7.85929e-05 7.78068e-05 Iterations, force evaluations = 19 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41134 | 0.41134 | 0.41134 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003253 | | | 0.78 Nlocal: 1611 ave 1611 max 1611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77816 ave 77816 max 77816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155632 ave 155632 max 155632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155632 Ave neighs/atom = 96.6058 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 32 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) = 13.03 | 13.03 | 13.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6788.9872 0 -6788.9872 5995.0968 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1611 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: 1611 ave 1611 max 1611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79284 ave 79284 max 79284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158568 ave 158568 max 158568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158568 Ave neighs/atom = 98.4283 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) = 13.03 | 13.03 | 13.03 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 -6788.9872 -6788.9872 36.476916 102.96172 5.0032082 5995.0968 5995.0968 -78.545098 18146.694 -82.858231 2.3158276 4992.0766 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1611 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: 1611 ave 1611 max 1611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79284 ave 79284 max 79284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158568 ave 158568 max 158568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158568 Ave neighs/atom = 98.4283 Neighbor list builds = 0 Dangerous builds = 0 1611 -6788.98717484943 eV 2.3158276414073 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13