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 -28.8402 0) to (20.3911 28.8402 4.03804) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.59843 4.52351 4.03804 Created 206 atoms create_atoms CPU = 0.000246048 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.59843 4.52351 4.03804 Created 206 atoms create_atoms CPU = 0.000103951 secs 206 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 16 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 = 404 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 16 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) = 5.215 | 5.215 | 5.215 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1608.4764 0 -1608.4764 34781.541 66 0 -1652.6509 0 -1652.6509 -7217.2018 Loop time of 0.179576 on 1 procs for 66 steps with 404 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1608.47636134 -1652.64971071 -1652.65093779 Force two-norm initial, final = 145.725 0.124849 Force max component initial, final = 48.8502 0.0357951 Final line search alpha, max atom move = 1 0.0357951 Iterations, force evaluations = 66 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17484 | 0.17484 | 0.17484 | 0.0 | 97.36 Neigh | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.47 Comm | 0.0026205 | 0.0026205 | 0.0026205 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001272 | | | 0.71 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3926 ave 3926 max 3926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27590 ave 27590 max 27590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27590 Ave neighs/atom = 68.2921 Neighbor list builds = 1 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.215 | 5.215 | 5.215 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -1652.6509 0 -1652.6509 -7217.2018 4749.4096 69 0 -1652.6835 0 -1652.6835 -1573.5071 4733.8264 Loop time of 0.00813198 on 1 procs for 3 steps with 404 atoms 123.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1652.65093779 -1652.68340189 -1652.68351822 Force two-norm initial, final = 28.1424 0.160272 Force max component initial, final = 20.5643 0.0445718 Final line search alpha, max atom move = 0.00142109 6.33404e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00772 | 0.00772 | 0.00772 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000308 | | | 3.79 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3911 ave 3911 max 3911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27620 ave 27620 max 27620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27620 Ave neighs/atom = 68.3663 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 16 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) = 5.097 | 5.097 | 5.097 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1652.6835 0 -1652.6835 -1573.5071 Loop time of 9.53674e-07 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3926 ave 3926 max 3926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27670 ave 27670 max 27670 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 = 27670 Ave neighs/atom = 68.4901 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) = 5.097 | 5.097 | 5.097 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 -1652.6835 -1652.6835 20.354455 57.68044 4.032035 -1573.5071 -1573.5071 5.5029153 -4718.3717 -7.6526396 2.236336 393.46691 Loop time of 9.53674e-07 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3926 ave 3926 max 3926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27670 ave 27670 max 27670 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55340 ave 55340 max 55340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55340 Ave neighs/atom = 136.98 Neighbor list builds = 0 Dangerous builds = 0 404 -1652.68351822177 eV 2.23633598488382 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00