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_EtesamiAsadi_2018_Fe__SM_267016608755_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60843 3.60843 3.60843 Created orthogonal box = (0 -69.0369 0) to (39.8564 69.0369 6.24998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.88045 5.28124 6.24998 Created 1466 atoms create_atoms CPU = 0.000832081 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.88045 5.28124 6.24998 Created 1466 atoms create_atoms CPU = 0.000728846 secs 1466 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 = 14 47 3 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 20 atoms, new total = 2912 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 = 14 47 3 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) = 17.16 | 17.16 | 17.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12276.065 0 -12276.065 4388.2438 73 0 -12371.358 0 -12371.358 -7109.0646 Loop time of 4.46562 on 1 procs for 73 steps with 2912 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 = -12276.0647997 -12371.346817 -12371.3578521 Force two-norm initial, final = 57.9748 0.324945 Force max component initial, final = 11.4557 0.0479485 Final line search alpha, max atom move = 1 0.0479485 Iterations, force evaluations = 73 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4442 | 4.4442 | 4.4442 | 0.0 | 99.52 Neigh | 0.0062671 | 0.0062671 | 0.0062671 | 0.0 | 0.14 Comm | 0.0070999 | 0.0070999 | 0.0070999 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008071 | | | 0.18 Nlocal: 2912 ave 2912 max 2912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112450 ave 112450 max 112450 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224900 ave 224900 max 224900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224900 Ave neighs/atom = 77.2321 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.16 | 17.16 | 17.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -12371.358 0 -12371.358 -7109.0646 34394.444 75 0 -12371.46 0 -12371.46 -3376.2145 34317.436 Loop time of 0.136143 on 1 procs for 2 steps with 2912 atoms 102.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12371.3578521 -12371.4585862 -12371.4602127 Force two-norm initial, final = 129.073 1.0854 Force max component initial, final = 93.1633 0.746598 Final line search alpha, max atom move = 8.18088e-05 6.10783e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13519 | 0.13519 | 0.13519 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007615 | | | 0.56 Nlocal: 2912 ave 2912 max 2912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9438 ave 9438 max 9438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112356 ave 112356 max 112356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224712 ave 224712 max 224712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224712 Ave neighs/atom = 77.1676 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 = 14 47 3 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) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12371.46 0 -12371.46 -3376.2145 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2912 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: 2912 ave 2912 max 2912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9438 ave 9438 max 9438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112376 ave 112376 max 112376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224752 ave 224752 max 224752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224752 Ave neighs/atom = 77.1813 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) = 16.03 | 16.03 | 16.03 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 -12371.46 -12371.46 39.812208 138.07384 6.2429111 -3376.2145 -3376.2145 -33.328055 -10130.132 34.816938 2.2976097 1301.5781 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2912 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: 2912 ave 2912 max 2912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9438 ave 9438 max 9438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112376 ave 112376 max 112376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224752 ave 224752 max 224752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224752 Ave neighs/atom = 77.1813 Neighbor list builds = 0 Dangerous builds = 0 2912 -12371.4602126932 eV 2.29760972380996 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04