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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -45.2509 0) to (9.04937 45.2509 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.42962 5.42962 4.047 Created 102 atoms create_atoms CPU = 0.000231981 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.42962 5.42962 4.047 Created 102 atoms create_atoms CPU = 5.79357e-05 secs 102 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 3 26 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 6 atoms, new total = 198 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 3 26 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -657.54202 0 -657.54202 4574.9492 119 0 -663.26295 0 -663.26295 -3410.4964 Loop time of 0.726549 on 1 procs for 119 steps with 198 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 = -657.542023172 -663.262353371 -663.262948072 Force two-norm initial, final = 14.038 0.0690863 Force max component initial, final = 4.2898 0.0165742 Final line search alpha, max atom move = 1 0.0165742 Iterations, force evaluations = 119 231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72148 | 0.72148 | 0.72148 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032446 | 0.0032446 | 0.0032446 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001824 | | | 0.25 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2446 ave 2446 max 2446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8456 ave 8456 max 8456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16912 ave 16912 max 16912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16912 Ave neighs/atom = 85.4141 Neighbor list builds = 0 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 : 119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119 0 -663.26295 0 -663.26295 -3410.4964 3314.4259 122 0 -663.28025 0 -663.28025 -32.533108 3299.9719 Loop time of 0.012948 on 1 procs for 3 steps with 198 atoms 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -663.262948072 -663.279860886 -663.280247672 Force two-norm initial, final = 11.152 0.237907 Force max component initial, final = 8.35643 0.192662 Final line search alpha, max atom move = 0.000713422 0.000137449 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01274 | 0.01274 | 0.01274 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00015 | | | 1.16 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2465 ave 2465 max 2465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8456 ave 8456 max 8456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16912 ave 16912 max 16912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16912 Ave neighs/atom = 85.4141 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 3 26 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) 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) = 9.309 | 9.309 | 9.309 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -663.28025 0 -663.28025 -32.533108 Loop time of 1.19209e-06 on 1 procs for 0 steps with 198 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2470 ave 2470 max 2470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8456 ave 8456 max 8456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16912 ave 16912 max 16912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16912 Ave neighs/atom = 85.4141 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) = 9.309 | 9.309 | 9.309 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 -663.28025 -663.28025 9.031536 90.501755 4.0373056 -32.533108 -32.533108 93.355552 -131.96083 -58.994045 2.4420167 162.49386 Loop time of 1.19209e-06 on 1 procs for 0 steps with 198 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2470 ave 2470 max 2470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8456 ave 8456 max 8456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16912 ave 16912 max 16912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16912 Ave neighs/atom = 85.4141 Neighbor list builds = 0 Dangerous builds = 0 198 -663.280247671898 eV 2.44201674062709 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00