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 -47.8888 0) to (58.6466 47.8888 9.91308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.70247 6.15661 6.60872 Created 1685 atoms create_atoms CPU = 0.00050807 secs 1685 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.70247 6.15661 6.60872 Created 1685 atoms create_atoms CPU = 0.000407934 secs 1685 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 = 17 27 3 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 58 atoms, new total = 3312 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 = 17 27 3 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) = 17.26 | 17.26 | 17.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11030.379 0 -11030.379 558.98491 76 0 -11085.769 0 -11085.769 -4645.2151 Loop time of 7.49685 on 1 procs for 76 steps with 3312 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11030.3788325 -11085.7594706 -11085.7694546 Force two-norm initial, final = 25.2673 0.319731 Force max component initial, final = 2.63825 0.053568 Final line search alpha, max atom move = 1 0.053568 Iterations, force evaluations = 76 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4721 | 7.4721 | 7.4721 | 0.0 | 99.67 Neigh | 0.0079451 | 0.0079451 | 0.0079451 | 0.0 | 0.11 Comm | 0.0075107 | 0.0075107 | 0.0075107 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009275 | | | 0.12 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8085 ave 8085 max 8085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140780 ave 140780 max 140780 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281560 ave 281560 max 281560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281560 Ave neighs/atom = 85.0121 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.26 | 17.26 | 17.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -11085.769 0 -11085.769 -4645.2151 55682.081 80 0 -11086.373 0 -11086.373 220.53687 55330.536 Loop time of 0.314594 on 1 procs for 4 steps with 3312 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11085.7694546 -11086.3702095 -11086.3731218 Force two-norm initial, final = 268.707 1.41137 Force max component initial, final = 192.519 1.01348 Final line search alpha, max atom move = 6.85943e-05 6.95191e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31307 | 0.31307 | 0.31307 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001232 | | | 0.39 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140898 ave 140898 max 140898 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281796 ave 281796 max 281796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281796 Ave neighs/atom = 85.0833 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 = 17 27 3 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) = 16.14 | 16.14 | 16.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11086.373 0 -11086.373 220.53687 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140995 ave 140995 max 140995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281990 ave 281990 max 281990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281990 Ave neighs/atom = 85.1419 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) = 16.14 | 16.14 | 16.14 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 -11086.373 -11086.373 58.465792 95.777583 9.8809606 220.53687 220.53687 29.256374 657.81967 -25.465441 2.3996693 3281.0797 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140995 ave 140995 max 140995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281990 ave 281990 max 281990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281990 Ave neighs/atom = 85.1419 Neighbor list builds = 0 Dangerous builds = 0 3312 -11086.373121771 eV 2.39966930441629 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08