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_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -28.5129 0) to (14.255 28.5129 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9914 3.9914 2.851 Created 101 atoms create_atoms CPU = 0.000187874 secs 101 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9914 3.9914 2.851 Created 101 atoms create_atoms CPU = 4.1008e-05 secs 101 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 ghost atom cutoff = 6 binsize = 3, bins = 5 20 1 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 4 atoms, new total = 198 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 ghost atom cutoff = 6 binsize = 3, bins = 5 20 1 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) = 10.26 | 10.26 | 10.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -832.08792 0 -832.08792 12082.6 30 0 -844.40259 0 -844.40259 -9887.9535 Loop time of 0.150176 on 1 procs for 30 steps with 198 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 = -832.087919361 -844.401860204 -844.402585882 Force two-norm initial, final = 38.1779 0.0857346 Force max component initial, final = 16.1823 0.0297341 Final line search alpha, max atom move = 1 0.0297341 Iterations, force evaluations = 30 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14897 | 0.14897 | 0.14897 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004768 | | | 0.32 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2032 ave 2032 max 2032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6389 ave 6389 max 6389 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12778 ave 12778 max 12778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12778 Ave neighs/atom = 64.5354 Neighbor list builds = 0 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -844.40259 0 -844.40259 -9887.9535 2317.5822 40 0 -844.52031 0 -844.52031 729.3795 2302.3266 Loop time of 0.0352492 on 1 procs for 10 steps with 198 atoms 113.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -844.402585882 -844.519601789 -844.520308634 Force two-norm initial, final = 26.1296 0.169411 Force max component initial, final = 25.6368 0.0425858 Final line search alpha, max atom move = 0.000793149 3.37769e-05 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034559 | 0.034559 | 0.034559 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005312 | | | 1.51 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6426 ave 6426 max 6426 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12852 ave 12852 max 12852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12852 Ave neighs/atom = 64.9091 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 ghost atom cutoff = 6 binsize = 3, bins = 5 20 1 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) = 9.136 | 9.136 | 9.136 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -844.52031 0 -844.52031 729.3795 Loop time of 9.53674e-07 on 1 procs for 0 steps with 198 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6432 ave 6432 max 6432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12864 Ave neighs/atom = 64.9697 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) = 9.136 | 9.136 | 9.136 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 -844.52031 -844.52031 14.299747 57.025705 2.8233707 729.3795 729.3795 22.373154 2136.4173 29.348028 2.2868851 119.9147 Loop time of 2.14577e-06 on 1 procs for 0 steps with 198 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6432 ave 6432 max 6432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12864 ave 12864 max 12864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12864 Ave neighs/atom = 64.9697 Neighbor list builds = 0 Dangerous builds = 0 198 -844.520308633843 eV 2.28688509009938 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00