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 = 3.60434 3.60434 3.60434 Created orthogonal box = (0 -56.7649 0) to (34.759 56.7649 8.8288) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6063 5.49302 5.88587 Created 1493 atoms create_atoms CPU = 0.000455141 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6063 5.49302 5.88587 Created 1493 atoms create_atoms CPU = 0.000354052 secs 1493 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 = 12 38 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 34 atoms, new total = 2952 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 = 12 38 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) = 16.4 | 16.4 | 16.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12455.623 0 -12455.623 -1330.2427 56 0 -12510.053 0 -12510.053 -11115.194 Loop time of 3.87622 on 1 procs for 56 steps with 2952 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12455.6234006 -12510.0416438 -12510.0527845 Force two-norm initial, final = 36.1518 0.312837 Force max component initial, final = 6.45517 0.0431181 Final line search alpha, max atom move = 1 0.0431181 Iterations, force evaluations = 56 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8561 | 3.8561 | 3.8561 | 0.0 | 99.48 Neigh | 0.0091321 | 0.0091321 | 0.0091321 | 0.0 | 0.24 Comm | 0.0049267 | 0.0049267 | 0.0049267 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006097 | | | 0.16 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7616 ave 7616 max 7616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114262 ave 114262 max 114262 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228524 ave 228524 max 228524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228524 Ave neighs/atom = 77.4133 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.41 | 16.41 | 16.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -12510.053 0 -12510.053 -11115.194 34840.071 60 0 -12510.487 0 -12510.487 -3698.0903 34677.543 Loop time of 0.291686 on 1 procs for 4 steps with 2952 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12510.0527845 -12510.4849994 -12510.4867356 Force two-norm initial, final = 256.011 0.353696 Force max component initial, final = 199.489 0.050526 Final line search alpha, max atom move = 0.000120197 6.07305e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28975 | 0.28975 | 0.28975 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001573 | | | 0.54 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7579 ave 7579 max 7579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114236 ave 114236 max 114236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228472 ave 228472 max 228472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228472 Ave neighs/atom = 77.3957 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 = 12 38 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) = 15.28 | 15.28 | 15.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12510.487 0 -12510.487 -3698.0903 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7611 ave 7611 max 7611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114278 ave 114278 max 114278 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228556 ave 228556 max 228556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228556 Ave neighs/atom = 77.4241 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) = 15.28 | 15.28 | 15.28 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 -12510.487 -12510.487 34.699694 113.52973 8.8026429 -3698.0903 -3698.0903 -1.8338714 -11091.546 -0.89138433 2.3107516 1142.8497 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7611 ave 7611 max 7611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114278 ave 114278 max 114278 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228556 ave 228556 max 228556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228556 Ave neighs/atom = 77.4241 Neighbor list builds = 0 Dangerous builds = 0 2952 -12510.4867355886 eV 2.31075163276639 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04