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 -44.359 0) to (36.216 44.359 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17371 5.12953 5.97408 Created 1184 atoms create_atoms CPU = 0.000352144 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17371 5.12953 5.97408 Created 1184 atoms create_atoms CPU = 0.000241041 secs 1184 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 = 10 25 3 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 48 atoms, new total = 2320 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 = 10 25 3 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) = 6.339 | 6.339 | 6.339 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9190.9372 0 -9190.9372 -648.0929 305 0 -9291.9042 0 -9291.9042 -64966.043 Loop time of 5.66752 on 1 procs for 305 steps with 2320 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 = -9190.93724106 -9291.89495204 -9291.90423267 Force two-norm initial, final = 36.1372 0.320566 Force max component initial, final = 6.92534 0.0241934 Final line search alpha, max atom move = 1 0.0241934 Iterations, force evaluations = 305 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5973 | 5.5973 | 5.5973 | 0.0 | 98.76 Neigh | 0.012904 | 0.012904 | 0.012904 | 0.0 | 0.23 Comm | 0.027941 | 0.027941 | 0.027941 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02936 | | | 0.52 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7626 ave 7626 max 7626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157640 ave 157640 max 157640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157640 Ave neighs/atom = 67.9483 Neighbor list builds = 3 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 : 305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.341 | 6.341 | 6.341 Mbytes Step Temp E_pair E_mol TotEng Press Volume 305 0 -9291.9042 0 -9291.9042 -64966.043 28792.155 334 0 -9327.4989 0 -9327.4989 -517.97709 27330.414 Loop time of 0.361293 on 1 procs for 29 steps with 2320 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9291.90423267 -9327.49415381 -9327.49889365 Force two-norm initial, final = 1868.86 7.30329 Force max component initial, final = 1342.85 2.97612 Final line search alpha, max atom move = 7.50797e-05 0.000223446 Iterations, force evaluations = 29 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35245 | 0.35245 | 0.35245 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015035 | 0.0015035 | 0.0015035 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007339 | | | 2.03 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157590 ave 157590 max 157590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157590 Ave neighs/atom = 67.9267 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 = 10 25 3 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) = 6.223 | 6.223 | 6.223 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9327.4989 0 -9327.4989 -517.97709 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7803 ave 7803 max 7803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163942 ave 163942 max 163942 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 = 163942 Ave neighs/atom = 70.6647 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) = 6.223 | 6.223 | 6.223 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 -9327.4989 -9327.4989 35.368138 88.717948 8.7100877 -517.97709 -517.97709 -170.38324 -1468.5751 85.027051 2.2607243 8468.5453 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7803 ave 7803 max 7803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163942 ave 163942 max 163942 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327884 ave 327884 max 327884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327884 Ave neighs/atom = 141.329 Neighbor list builds = 0 Dangerous builds = 0 2320 -9327.49889364753 eV 2.2607242744063 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06