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 -34.7394 0) to (17.3683 34.7394 2.85532) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.28589 3.28589 2.85532 Created 149 atoms create_atoms CPU = 0.00019002 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.28589 3.28589 2.85532 Created 149 atoms create_atoms CPU = 4.60148e-05 secs 149 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 20 1 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 = 294 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 20 1 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) = 5.195 | 5.195 | 5.195 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1175.0731 0 -1175.0731 34854.994 68 0 -1205.9948 0 -1205.9948 -4005.2225 Loop time of 0.170866 on 1 procs for 68 steps with 294 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1175.07312512 -1205.9939363 -1205.99484051 Force two-norm initial, final = 97.5703 0.088062 Force max component initial, final = 31.241 0.011018 Final line search alpha, max atom move = 1 0.011018 Iterations, force evaluations = 68 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16581 | 0.16581 | 0.16581 | 0.0 | 97.04 Neigh | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.60 Comm | 0.002851 | 0.002851 | 0.002851 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001175 | | | 0.69 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3961 ave 3961 max 3961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20004 ave 20004 max 20004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20004 Ave neighs/atom = 68.0408 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.197 | 5.197 | 5.197 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -1205.9948 0 -1205.9948 -4005.2225 3445.5922 72 0 -1206.0129 0 -1206.0129 285.95817 3436.991 Loop time of 0.0090661 on 1 procs for 4 steps with 294 atoms 110.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1205.99484051 -1206.01288694 -1206.01293827 Force two-norm initial, final = 15.339 0.107634 Force max component initial, final = 13.7123 0.0159891 Final line search alpha, max atom move = 0.00105583 1.68818e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0085218 | 0.0085218 | 0.0085218 | 0.0 | 94.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004108 | | | 4.53 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3961 ave 3961 max 3961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19995 ave 19995 max 19995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19995 Ave neighs/atom = 68.0102 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 20 1 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) = 5.078 | 5.078 | 5.078 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1206.0129 0 -1206.0129 285.95817 Loop time of 1.19209e-06 on 1 procs for 0 steps with 294 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 | | 1.192e-06 | | |100.00 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3961 ave 3961 max 3961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20015 ave 20015 max 20015 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 = 20015 Ave neighs/atom = 68.0782 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) = 5.078 | 5.078 | 5.078 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 -1206.0129 -1206.0129 17.319793 69.478757 2.8561673 285.95817 285.95817 5.8498145 847.86778 4.1569234 2.3202922 116.62749 Loop time of 9.53674e-07 on 1 procs for 0 steps with 294 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: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3961 ave 3961 max 3961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40030 ave 40030 max 40030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40030 Ave neighs/atom = 136.156 Neighbor list builds = 0 Dangerous builds = 0 294 -1206.01293827055 eV 2.32029222940074 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00