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 -58.6336 0) to (20.7288 58.6336 5.10309) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65332 4.44167 5.10309 Created 530 atoms create_atoms CPU = 0.000369072 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65332 4.44167 5.10309 Created 530 atoms create_atoms CPU = 0.000210047 secs 530 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 = 7 40 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 4 atoms, new total = 1056 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 = 7 40 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) = 12.3 | 12.3 | 12.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4424.1278 0 -4424.1278 19725.245 42 0 -4481.6197 0 -4481.6197 3338.2921 Loop time of 1.06347 on 1 procs for 42 steps with 1056 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4424.12776739 -4481.61566897 -4481.61966378 Force two-norm initial, final = 49.9992 0.192672 Force max component initial, final = 11.1576 0.02833 Final line search alpha, max atom move = 1 0.02833 Iterations, force evaluations = 42 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 99.24 Neigh | 0.0030811 | 0.0030811 | 0.0030811 | 0.0 | 0.29 Comm | 0.0029399 | 0.0029399 | 0.0029399 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002105 | | | 0.20 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4951 ave 4951 max 4951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41014 ave 41014 max 41014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82028 ave 82028 max 82028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82028 Ave neighs/atom = 77.678 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.3 | 12.3 | 12.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -4481.6197 0 -4481.6197 3338.2921 12404.668 46 0 -4481.7496 0 -4481.7496 -2768.8103 12449.657 Loop time of 0.080519 on 1 procs for 4 steps with 1056 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 = -4481.61966378 -4481.74630547 -4481.74959267 Force two-norm initial, final = 79.3481 1.2776 Force max component initial, final = 73.211 1.00018 Final line search alpha, max atom move = 0.000137331 0.000137357 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079799 | 0.079799 | 0.079799 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005538 | | | 0.69 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4958 ave 4958 max 4958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41044 ave 41044 max 41044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82088 ave 82088 max 82088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82088 Ave neighs/atom = 77.7348 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 = 7 40 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) = 11.18 | 11.18 | 11.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4481.7496 0 -4481.7496 -2768.8103 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1056 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: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41020 ave 41020 max 41020 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82040 ave 82040 max 82040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82040 Ave neighs/atom = 77.6894 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) = 11.18 | 11.18 | 11.18 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 -4481.7496 -4481.7496 20.800074 117.26728 5.1040585 -2768.8103 -2768.8103 129.15829 -8534.5037 98.914398 2.3497779 305.79743 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1056 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: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4937 ave 4937 max 4937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41020 ave 41020 max 41020 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82040 ave 82040 max 82040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82040 Ave neighs/atom = 77.6894 Neighbor list builds = 0 Dangerous builds = 0 1056 -4481.74959266785 eV 2.34977788624184 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01