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 -47.8206 0) to (29.2818 47.8206 8.8288) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.32397 5.43375 5.88587 Created 1072 atoms create_atoms CPU = 0.000518084 secs 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.32397 5.43375 5.88587 Created 1072 atoms create_atoms CPU = 0.000366211 secs 1072 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 = 10 32 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 80 atoms, new total = 2064 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 = 10 32 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) = 14.17 | 14.17 | 14.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8677.7284 0 -8677.7284 -10843.199 53 0 -8749.0471 0 -8749.0471 -34675.721 Loop time of 2.46589 on 1 procs for 53 steps with 2064 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 = -8677.72836414 -8749.04049555 -8749.04705017 Force two-norm initial, final = 9.16124 0.195583 Force max component initial, final = 1.1963 0.0218315 Final line search alpha, max atom move = 1 0.0218315 Iterations, force evaluations = 53 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.446 | 2.446 | 2.446 | 0.0 | 99.19 Neigh | 0.012111 | 0.012111 | 0.012111 | 0.0 | 0.49 Comm | 0.0036101 | 0.0036101 | 0.0036101 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0042 | | | 0.17 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5617 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79738 ave 79738 max 79738 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159476 ave 159476 max 159476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159476 Ave neighs/atom = 77.2655 Neighbor list builds = 2 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.19 | 14.19 | 14.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -8749.0471 0 -8749.0471 -34675.721 24725.505 66 0 -8754.0258 0 -8754.0258 -5733.7869 24261.878 Loop time of 0.376203 on 1 procs for 13 steps with 2064 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8749.04705017 -8754.01980111 -8754.02575965 Force two-norm initial, final = 711.92 7.01199 Force max component initial, final = 552.317 6.53654 Final line search alpha, max atom move = 5.72041e-05 0.000373917 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37327 | 0.37327 | 0.37327 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002418 | | | 0.64 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5615 ave 5615 max 5615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79770 ave 79770 max 79770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159540 ave 159540 max 159540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159540 Ave neighs/atom = 77.2965 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 = 10 32 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) = 13.06 | 13.06 | 13.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8754.0258 0 -8754.0258 -5733.7869 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79916 ave 79916 max 79916 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159832 ave 159832 max 159832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159832 Ave neighs/atom = 77.438 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) = 13.06 | 13.06 | 13.06 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 -8754.0258 -8754.0258 28.923526 95.641249 8.7705725 -5733.7869 -5733.7869 -426.37049 -16610.698 -164.29213 2.4526086 487.90181 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2064 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 | | 1.907e-06 | | |100.00 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79916 ave 79916 max 79916 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159832 ave 159832 max 159832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159832 Ave neighs/atom = 77.438 Neighbor list builds = 0 Dangerous builds = 0 2064 -8754.02575964898 eV 2.45260861776268 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03