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 -41.514 0) to (20.7556 41.514 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.52453 3.52453 2.851 Created 213 atoms create_atoms CPU = 0.000191927 secs 213 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.52453 3.52453 2.851 Created 213 atoms create_atoms CPU = 6.29425e-05 secs 213 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 28 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 6 atoms, new total = 420 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 28 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) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1774.6806 0 -1774.6806 7332.3229 50 0 -1793.4772 0 -1793.4772 -8296.9699 Loop time of 0.470809 on 1 procs for 50 steps with 420 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 = -1774.68056255 -1793.47600266 -1793.47716955 Force two-norm initial, final = 56.4537 0.0936644 Force max component initial, final = 24.588 0.0198781 Final line search alpha, max atom move = 1 0.0198781 Iterations, force evaluations = 50 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46602 | 0.46602 | 0.46602 | 0.0 | 98.98 Neigh | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.25 Comm | 0.0022542 | 0.0022542 | 0.0022542 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001341 | | | 0.28 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13498 ave 13498 max 13498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26996 ave 26996 max 26996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26996 Ave neighs/atom = 64.2762 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -1793.4772 0 -1793.4772 -8296.9699 4913.1205 57 0 -1793.5983 0 -1793.5983 1416.4141 4883.9135 Loop time of 0.055449 on 1 procs for 7 steps with 420 atoms 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1793.47716955 -1793.59792935 -1793.59833241 Force two-norm initial, final = 47.5346 0.167287 Force max component initial, final = 40.8332 0.0445959 Final line search alpha, max atom move = 0.000320813 1.43069e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0546 | 0.0546 | 0.0546 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006509 | | | 1.17 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13464 ave 13464 max 13464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26928 ave 26928 max 26928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26928 Ave neighs/atom = 64.1143 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 28 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) = 9.585 | 9.585 | 9.585 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1793.5983 0 -1793.5983 1416.4141 Loop time of 9.53674e-07 on 1 procs for 0 steps with 420 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: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13477 ave 13477 max 13477 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26954 ave 26954 max 26954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26954 Ave neighs/atom = 64.1762 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) = 9.585 | 9.585 | 9.585 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 -1793.5983 -1793.5983 20.752998 83.02808 2.8344064 1416.4141 1416.4141 -2.7243162 4250.0985 1.8682203 2.289688 245.2871 Loop time of 9.53674e-07 on 1 procs for 0 steps with 420 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: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13477 ave 13477 max 13477 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26954 ave 26954 max 26954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26954 Ave neighs/atom = 64.1762 Neighbor list builds = 0 Dangerous builds = 0 420 -1793.59833241129 eV 2.28968799982251 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00