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 -48.5374 0) to (17.1593 48.5374 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23973 5.51519 5.17371 Created 360 atoms create_atoms CPU = 0.000372887 secs 360 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23973 5.51519 5.17371 Created 360 atoms create_atoms CPU = 0.00022006 secs 360 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 = 5 27 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 16 atoms, new total = 704 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 = 5 27 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) = 5.323 | 5.323 | 5.323 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2751.0426 0 -2751.0426 29303.325 184 0 -2823.8398 0 -2823.8398 -31126.57 Loop time of 0.957243 on 1 procs for 184 steps with 704 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2751.04257764 -2823.83724949 -2823.83977599 Force two-norm initial, final = 56.1271 0.184362 Force max component initial, final = 8.45425 0.0198571 Final line search alpha, max atom move = 1 0.0198571 Iterations, force evaluations = 184 355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93722 | 0.93722 | 0.93722 | 0.0 | 97.91 Neigh | 0.0022891 | 0.0022891 | 0.0022891 | 0.0 | 0.24 Comm | 0.011101 | 0.011101 | 0.011101 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006629 | | | 0.69 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5290 ave 5290 max 5290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48344 ave 48344 max 48344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48344 Ave neighs/atom = 68.6705 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 : 184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.323 | 5.323 | 5.323 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184 0 -2823.8398 0 -2823.8398 -31126.57 8617.9987 205 0 -2825.7235 0 -2825.7235 -10616.318 8452.702 Loop time of 0.074681 on 1 procs for 21 steps with 704 atoms 107.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2823.83977599 -2825.72287197 -2825.72350217 Force two-norm initial, final = 186.673 0.902509 Force max component initial, final = 169.48 0.358233 Final line search alpha, max atom move = 0.00047195 0.000169068 Iterations, force evaluations = 21 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071528 | 0.071528 | 0.071528 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002449 | | | 3.28 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5122 ave 5122 max 5122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48632 ave 48632 max 48632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48632 Ave neighs/atom = 69.0795 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 = 5 27 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) = 5.205 | 5.205 | 5.205 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2825.7235 0 -2825.7235 -10616.318 Loop time of 1.90735e-06 on 1 procs for 0 steps with 704 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: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5285 ave 5285 max 5285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49144 ave 49144 max 49144 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 = 49144 Ave neighs/atom = 69.8068 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) = 5.205 | 5.205 | 5.205 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 -2825.7235 -2825.7235 17.176995 97.074703 5.0692334 -10616.318 -10616.318 -67.971791 -31767.16 -13.822457 2.3355747 1650.8914 Loop time of 2.14577e-06 on 1 procs for 0 steps with 704 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 | | 2.146e-06 | | |100.00 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5285 ave 5285 max 5285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49144 ave 49144 max 49144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98288 ave 98288 max 98288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98288 Ave neighs/atom = 139.614 Neighbor list builds = 0 Dangerous builds = 0 704 -2825.72350216551 eV 2.33557470163615 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01