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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -51.715 0) to (18.283 51.715 4.03804) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.90519 4.41445 4.03804 Created 330 atoms create_atoms CPU = 0.000365019 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.90519 4.41445 4.03804 Created 330 atoms create_atoms CPU = 0.000215054 secs 330 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 = 6 29 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 8 atoms, new total = 652 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 = 6 29 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) = 5.311 | 5.311 | 5.311 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2660.0662 0 -2660.0662 7413.576 55 0 -2678.3143 0 -2678.3143 -4308.0449 Loop time of 0.234426 on 1 procs for 55 steps with 652 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2660.06622567 -2678.31176948 -2678.31426691 Force two-norm initial, final = 48.6553 0.167854 Force max component initial, final = 15.5324 0.0418473 Final line search alpha, max atom move = 1 0.0418473 Iterations, force evaluations = 55 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22987 | 0.22987 | 0.22987 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030489 | 0.0030489 | 0.0030489 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001503 | | | 0.64 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6068 ave 6068 max 6068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44174 ave 44174 max 44174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44174 Ave neighs/atom = 67.7515 Neighbor list builds = 0 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.311 | 5.311 | 5.311 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -2678.3143 0 -2678.3143 -4308.0449 7635.9712 58 0 -2678.3411 0 -2678.3411 -422.39224 7618.9411 Loop time of 0.0184219 on 1 procs for 3 steps with 652 atoms 108.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2678.31426691 -2678.34081033 -2678.34105344 Force two-norm initial, final = 31.0691 0.172062 Force max component initial, final = 26.6943 0.0417478 Final line search alpha, max atom move = 0.000451527 1.88503e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017644 | 0.017644 | 0.017644 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005758 | | | 3.13 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6068 ave 6068 max 6068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44348 ave 44348 max 44348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44348 Ave neighs/atom = 68.0184 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 = 6 29 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) = 5.193 | 5.193 | 5.193 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2678.3411 0 -2678.3411 -422.39224 Loop time of 9.53674e-07 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6068 ave 6068 max 6068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44372 ave 44372 max 44372 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 = 44372 Ave neighs/atom = 68.0552 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) = 5.193 | 5.193 | 5.193 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 -2678.3411 -2678.3411 18.272813 103.42997 4.0312786 -422.39224 -422.39224 -2.9247109 -1265.2075 0.95550431 2.254265 325.97233 Loop time of 9.53674e-07 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6068 ave 6068 max 6068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44372 ave 44372 max 44372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88744 ave 88744 max 88744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88744 Ave neighs/atom = 136.11 Neighbor list builds = 0 Dangerous builds = 0 652 -2678.34105343563 eV 2.25426499417528 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00