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 -55.2438 0) to (39.0606 55.2438 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.16747 6.29931 5.17371 Created 916 atoms create_atoms CPU = 0.000560999 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.16747 6.29931 5.17371 Created 916 atoms create_atoms CPU = 0.000414133 secs 916 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 = 11 31 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 = 1824 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 = 11 31 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) = 6.336 | 6.336 | 6.336 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7224.3543 0 -7224.3543 12045.403 431 0 -7354.1734 0 -7354.1734 -58046.136 Loop time of 6.29874 on 1 procs for 431 steps with 1824 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7224.35431611 -7354.1663042 -7354.17337611 Force two-norm initial, final = 69.1326 0.256666 Force max component initial, final = 14.0991 0.0244258 Final line search alpha, max atom move = 1 0.0244258 Iterations, force evaluations = 431 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1828 | 6.1828 | 6.1828 | 0.0 | 98.16 Neigh | 0.024073 | 0.024073 | 0.024073 | 0.0 | 0.38 Comm | 0.05427 | 0.05427 | 0.05427 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0376 | | | 0.60 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9554 ave 9554 max 9554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125394 ave 125394 max 125394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125394 Ave neighs/atom = 68.7467 Neighbor list builds = 8 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 : 431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.336 | 6.336 | 6.336 Mbytes Step Temp E_pair E_mol TotEng Press Volume 431 0 -7354.1734 0 -7354.1734 -58046.136 22328.247 501 0 -7391.4879 0 -7391.4879 -28729.177 22161.627 Loop time of 0.565128 on 1 procs for 70 steps with 1824 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7354.17337611 -7391.48461925 -7391.48794385 Force two-norm initial, final = 1306.02 6.22329 Force max component initial, final = 1305.98 3.62974 Final line search alpha, max atom move = 0.000244131 0.000886134 Iterations, force evaluations = 70 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53832 | 0.53832 | 0.53832 | 0.0 | 95.26 Neigh | 0.006772 | 0.006772 | 0.006772 | 0.0 | 1.20 Comm | 0.0042632 | 0.0042632 | 0.0042632 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01578 | | | 2.79 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8297 ave 8297 max 8297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127098 ave 127098 max 127098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127098 Ave neighs/atom = 69.6809 Neighbor list builds = 2 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 = 11 31 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) = 6.208 | 6.208 | 6.208 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7391.4879 0 -7391.4879 -28729.177 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1824 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: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8311 ave 8311 max 8311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127140 ave 127140 max 127140 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 = 127140 Ave neighs/atom = 69.7039 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) = 6.208 | 6.208 | 6.208 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 -7391.4879 -7391.4879 36.945488 110.48751 5.4290899 -28729.177 -28729.177 152.57661 -86064.743 -275.36552 2.3197489 3153.8173 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1824 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: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8311 ave 8311 max 8311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127140 ave 127140 max 127140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254280 ave 254280 max 254280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254280 Ave neighs/atom = 139.408 Neighbor list builds = 0 Dangerous builds = 0 1824 -7391.4879438481 eV 2.31974889347219 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07