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 -44.5842 0) to (14.8602 44.5842 3.60413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.37065 4.37065 3.60413 Created 206 atoms create_atoms CPU = 0.000164032 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.37065 4.37065 3.60413 Created 206 atoms create_atoms CPU = 4.81606e-05 secs 206 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 = 5 28 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 2 atoms, new total = 410 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 = 5 28 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) = 10.89 | 10.89 | 10.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1585.63 0 -1585.63 146589.71 98 0 -1705.8974 0 -1705.8974 16365.447 Loop time of 1.25532 on 1 procs for 98 steps with 410 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.62997844 -1705.89584323 -1705.89739898 Force two-norm initial, final = 175.761 0.171697 Force max component initial, final = 41.7544 0.0499926 Final line search alpha, max atom move = 1 0.0499926 Iterations, force evaluations = 98 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2469 | 1.2469 | 1.2469 | 0.0 | 99.33 Neigh | 0.001405 | 0.001405 | 0.001405 | 0.0 | 0.11 Comm | 0.0043652 | 0.0043652 | 0.0043652 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002617 | | | 0.21 Nlocal: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3970 ave 3970 max 3970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18546 ave 18546 max 18546 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37092 ave 37092 max 37092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37092 Ave neighs/atom = 90.4683 Neighbor list builds = 1 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 : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.91 | 10.91 | 10.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -1705.8974 0 -1705.8974 16365.447 4775.6901 320 0 -1726.9347 0 -1726.9347 -4732.992 4814.2319 Loop time of 1.35212 on 1 procs for 222 steps with 410 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1705.89739898 -1726.93294439 -1726.93466849 Force two-norm initial, final = 279.183 3.61653 Force max component initial, final = 272.358 1.60794 Final line search alpha, max atom move = 0.000308035 0.000495302 Iterations, force evaluations = 222 237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3289 | 1.3289 | 1.3289 | 0.0 | 98.28 Neigh | 0.0013292 | 0.0013292 | 0.0013292 | 0.0 | 0.10 Comm | 0.0049603 | 0.0049603 | 0.0049603 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01691 | | | 1.25 Nlocal: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3210 ave 3210 max 3210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19984 ave 19984 max 19984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39968 ave 39968 max 39968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39968 Ave neighs/atom = 97.4829 Neighbor list builds = 1 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 = 5 28 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) = 9.816 | 9.816 | 9.816 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1726.9347 0 -1726.9347 -4732.992 Loop time of 9.53674e-07 on 1 procs for 0 steps with 410 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: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3234 ave 3234 max 3234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20371 ave 20371 max 20371 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40742 ave 40742 max 40742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40742 Ave neighs/atom = 99.3707 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) = 9.816 | 9.816 | 9.816 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 -1726.9347 -1726.9347 13.828616 89.168427 3.904246 -4732.992 -4732.992 497.97382 -15164.249 467.2995 2.2633838 403.22735 Loop time of 1.90735e-06 on 1 procs for 0 steps with 410 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: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3234 ave 3234 max 3234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20371 ave 20371 max 20371 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40742 ave 40742 max 40742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40742 Ave neighs/atom = 99.3707 Neighbor list builds = 0 Dangerous builds = 0 410 -1726.93466849481 eV 2.26338381051053 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02