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_PascuetFernandez_2015_Al__SM_811588957187_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -55.6823 0) to (15.1537 55.6823 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.49445 6.18648 6.61362 Created 507 atoms create_atoms CPU = 0.000377178 secs 507 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.49445 6.18648 6.61362 Created 507 atoms create_atoms CPU = 0.000247955 secs 507 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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 32 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 14 atoms, new total = 1000 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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 32 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) = 12.02 | 12.02 | 12.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3304.5201 0 -3304.5201 10556.159 123 0 -3348.8708 0 -3348.8708 -751.36041 Loop time of 2.50949 on 1 procs for 123 steps with 1000 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 = -3304.5200569 -3348.86780208 -3348.87078683 Force two-norm initial, final = 65.7846 0.209492 Force max component initial, final = 13.4495 0.032566 Final line search alpha, max atom move = 1 0.032566 Iterations, force evaluations = 123 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4903 | 2.4903 | 2.4903 | 0.0 | 99.24 Neigh | 0.0066133 | 0.0066133 | 0.0066133 | 0.0 | 0.26 Comm | 0.0066192 | 0.0066192 | 0.0066192 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005923 | | | 0.24 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39816 ave 39816 max 39816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79632 ave 79632 max 79632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79632 Ave neighs/atom = 79.632 Neighbor list builds = 2 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 : 123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.04 | 12.04 | 12.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123 0 -3348.8708 0 -3348.8708 -751.36041 16741.595 126 0 -3348.8955 0 -3348.8955 147.55014 16722.061 Loop time of 0.0550201 on 1 procs for 3 steps with 1000 atoms 109.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3348.87078683 -3348.89513263 -3348.89549315 Force two-norm initial, final = 23.6067 1.0433 Force max component initial, final = 23.577 1.00859 Final line search alpha, max atom move = 0.000306331 0.000308963 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054429 | 0.054429 | 0.054429 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004621 | | | 0.84 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4176 ave 4176 max 4176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39157 ave 39157 max 39157 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78314 ave 78314 max 78314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78314 Ave neighs/atom = 78.314 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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 32 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) = 10.91 | 10.91 | 10.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3348.8955 0 -3348.8955 147.55014 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1000 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4181 ave 4181 max 4181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39351 ave 39351 max 39351 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78702 ave 78702 max 78702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78702 Ave neighs/atom = 78.702 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) = 10.91 | 10.91 | 10.91 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 -3348.8955 -3348.8955 15.165753 111.36466 9.9009854 147.55014 147.55014 15.107656 523.98884 -96.446086 2.6083853 444.21187 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1000 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4181 ave 4181 max 4181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39351 ave 39351 max 39351 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78702 ave 78702 max 78702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78702 Ave neighs/atom = 78.702 Neighbor list builds = 0 Dangerous builds = 0 1000 -3348.89549315459 eV 2.60838532875466 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02