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 -59.4826 0) to (21.0288 59.4826 5.72332) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.45192 6.60872 5.72332 Created 434 atoms create_atoms CPU = 0.000408888 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.45192 6.60872 5.72332 Created 434 atoms create_atoms CPU = 0.00027895 secs 434 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 = 6 34 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 12 atoms, new total = 856 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 = 6 34 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) = 11.99 | 11.99 | 11.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2845.4456 0 -2845.4456 3999.1135 51 0 -2867.2843 0 -2867.2843 -3720.4714 Loop time of 1.36968 on 1 procs for 51 steps with 856 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2845.44562832 -2867.28144251 -2867.28430532 Force two-norm initial, final = 27.3689 0.154247 Force max component initial, final = 8.4529 0.0242846 Final line search alpha, max atom move = 1 0.0242846 Iterations, force evaluations = 51 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3617 | 1.3617 | 1.3617 | 0.0 | 99.42 Neigh | 0.0027611 | 0.0027611 | 0.0027611 | 0.0 | 0.20 Comm | 0.0030608 | 0.0030608 | 0.0030608 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002167 | | | 0.16 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36510 ave 36510 max 36510 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73020 ave 73020 max 73020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73020 Ave neighs/atom = 85.3037 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.99 | 11.99 | 11.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -2867.2843 0 -2867.2843 -3720.4714 14318.014 54 0 -2867.3423 0 -2867.3423 -680.20367 14262.105 Loop time of 0.0773671 on 1 procs for 3 steps with 856 atoms 103.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2867.28430532 -2867.340443 -2867.3422615 Force two-norm initial, final = 41.5417 2.99135 Force max component initial, final = 33.684 2.9849 Final line search alpha, max atom move = 0.000159683 0.000476638 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076761 | 0.076761 | 0.076761 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004678 | | | 0.60 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36536 ave 36536 max 36536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73072 ave 73072 max 73072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73072 Ave neighs/atom = 85.3645 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 = 6 34 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) = 10.86 | 10.86 | 10.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2867.3423 0 -2867.3423 -680.20367 Loop time of 1.19209e-06 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36552 ave 36552 max 36552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73104 ave 73104 max 73104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73104 Ave neighs/atom = 85.4019 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) = 10.86 | 10.86 | 10.86 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 -2867.3423 -2867.3423 21.000859 118.9651 5.7085655 -680.20367 -680.20367 334.87231 -2363.694 -11.789318 2.4904068 663.37926 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4349 ave 4349 max 4349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36552 ave 36552 max 36552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73104 ave 73104 max 73104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73104 Ave neighs/atom = 85.4019 Neighbor list builds = 0 Dangerous builds = 0 856 -2867.34226150224 eV 2.49040682422601 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01