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_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -44.8093 0) to (5.17371 44.8093 6.33647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17371 5.97408 6.33647 Created 122 atoms create_atoms CPU = 0.000230074 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17371 5.97408 6.33647 Created 122 atoms create_atoms CPU = 9.67979e-05 secs 122 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 25 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (3) pair eam/fs, perpetual, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Deleted 4 atoms, new total = 240 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 25 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.256 | 5.256 | 5.256 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -948.87468 0 -948.87468 13864.38 116 0 -962.17794 0 -962.17794 1742.2574 Loop time of 0.233841 on 1 procs for 116 steps with 240 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -948.874679624 -962.177087754 -962.177943492 Force two-norm initial, final = 17.7174 0.0922398 Force max component initial, final = 4.59189 0.0185509 Final line search alpha, max atom move = 1 0.0185509 Iterations, force evaluations = 116 227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22642 | 0.22642 | 0.22642 | 0.0 | 96.83 Neigh | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.44 Comm | 0.0046756 | 0.0046756 | 0.0046756 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001709 | | | 0.73 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16792 ave 16792 max 16792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16792 Ave neighs/atom = 69.9667 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 : 116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.257 | 5.257 | 5.257 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116 0 -962.17794 0 -962.17794 1742.2574 2937.9725 137 0 -962.42715 0 -962.42715 -9301.8769 2995.2345 Loop time of 0.0174022 on 1 procs for 21 steps with 240 atoms 114.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -962.177943492 -962.426440639 -962.427153682 Force two-norm initial, final = 28.8735 0.227133 Force max component initial, final = 22.432 0.0759653 Final line search alpha, max atom move = 0.00112443 8.54179e-05 Iterations, force evaluations = 21 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016061 | 0.016061 | 0.016061 | 0.0 | 92.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001001 | | | 5.75 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16828 ave 16828 max 16828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16828 Ave neighs/atom = 70.1167 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 25 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (4) compute pair/local, occasional, copy from (1) 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) = 5.138 | 5.138 | 5.138 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -962.42715 0 -962.42715 -9301.8769 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16440 ave 16440 max 16440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16440 Ave neighs/atom = 68.5 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) = 5.138 | 5.138 | 5.138 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 -962.42715 -962.42715 5.282357 89.618587 6.3271042 -9301.8769 -9301.8769 10.768741 -27909.346 -7.0536051 2.4130131 10.075227 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16440 ave 16440 max 16440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32880 ave 32880 max 32880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32880 Ave neighs/atom = 137 Neighbor list builds = 0 Dangerous builds = 0 240 -962.427153681676 eV 2.41301314885789 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00