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 -39.4055 0) to (19.7009 39.4055 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.75539 4.75539 3.65836 Created 233 atoms create_atoms CPU = 0.000190973 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.75539 4.75539 3.65836 Created 233 atoms create_atoms CPU = 5.29289e-05 secs 233 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 22 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 = 462 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 22 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) = 5.228 | 5.228 | 5.228 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1818.7515 0 -1818.7515 15757.322 200 0 -1844.2034 0 -1844.2034 -3405.5705 Loop time of 0.771685 on 1 procs for 200 steps with 462 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 = -1818.75152156 -1844.20173995 -1844.20341986 Force two-norm initial, final = 30.4668 0.123052 Force max component initial, final = 8.36946 0.041609 Final line search alpha, max atom move = 1 0.041609 Iterations, force evaluations = 200 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75691 | 0.75691 | 0.75691 | 0.0 | 98.09 Neigh | 0.0016181 | 0.0016181 | 0.0016181 | 0.0 | 0.21 Comm | 0.0085464 | 0.0085464 | 0.0085464 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004607 | | | 0.60 Nlocal: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3838 ave 3838 max 3838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31635 ave 31635 max 31635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31635 Ave neighs/atom = 68.474 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 : 200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.228 | 5.228 | 5.228 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200 0 -1844.2034 0 -1844.2034 -3405.5705 5680.1438 251 0 -1848.6359 0 -1848.6359 -10950.891 5707.6159 Loop time of 0.113641 on 1 procs for 51 steps with 462 atoms 105.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1844.20341986 -1848.63420487 -1848.63587678 Force two-norm initial, final = 157.038 2.22625 Force max component initial, final = 139.285 1.67597 Final line search alpha, max atom move = 0.000273944 0.000459123 Iterations, force evaluations = 51 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10835 | 0.10835 | 0.10835 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004141 | | | 3.64 Nlocal: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31737 ave 31737 max 31737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31737 Ave neighs/atom = 68.6948 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 22 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) = 5.11 | 5.11 | 5.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1848.6359 0 -1848.6359 -10950.891 Loop time of 9.53674e-07 on 1 procs for 0 steps with 462 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: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3884 ave 3884 max 3884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32030 ave 32030 max 32030 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 = 32030 Ave neighs/atom = 69.329 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) = 5.11 | 5.11 | 5.11 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 -1848.6359 -1848.6359 19.032718 78.810906 3.8051134 -10950.891 -10950.891 -454.50354 -32201.278 -196.89267 2.2412394 362.82984 Loop time of 9.53674e-07 on 1 procs for 0 steps with 462 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: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3884 ave 3884 max 3884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32030 ave 32030 max 32030 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64060 ave 64060 max 64060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64060 Ave neighs/atom = 138.658 Neighbor list builds = 0 Dangerous builds = 0 462 -1848.63587678254 eV 2.24123944705118 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01