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 -66.3054 0) to (46.8821 66.3054 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.99733 6.43222 5.72756 Created 1080 atoms create_atoms CPU = 0.000535011 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.99733 6.43222 5.72756 Created 1080 atoms create_atoms CPU = 0.000438929 secs 1080 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 = 14 38 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 32 atoms, new total = 2128 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 = 14 38 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) = 14.79 | 14.79 | 14.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7097.2937 0 -7097.2937 3687.1436 36 0 -7132.4711 0 -7132.4711 -2616.0321 Loop time of 1.3242 on 1 procs for 36 steps with 2128 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7097.29370116 -7132.46458253 -7132.47113997 Force two-norm initial, final = 34.1734 0.321296 Force max component initial, final = 5.59847 0.0164305 Final line search alpha, max atom move = 1 0.0164305 Iterations, force evaluations = 36 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.318 | 1.318 | 1.318 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033114 | 0.0033114 | 0.0033114 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002922 | | | 0.22 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7830 ave 7830 max 7830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82688 ave 82688 max 82688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165376 ave 165376 max 165376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165376 Ave neighs/atom = 77.7143 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -7132.4711 0 -7132.4711 -2616.0321 35608.693 39 0 -7132.5479 0 -7132.5479 -606.20013 35515.633 Loop time of 0.137678 on 1 procs for 3 steps with 2128 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 = -7132.47113997 -7132.54683996 -7132.54789345 Force two-norm initial, final = 75.7978 0.345446 Force max component initial, final = 64.6734 0.036 Final line search alpha, max atom move = 0.000172361 6.205e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13629 | 0.13629 | 0.13629 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00107 | | | 0.78 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7802 ave 7802 max 7802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83680 ave 83680 max 83680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167360 ave 167360 max 167360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167360 Ave neighs/atom = 78.6466 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 = 14 38 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) = 13.69 | 13.69 | 13.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7132.5479 0 -7132.5479 -606.20013 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83856 ave 83856 max 83856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167712 ave 167712 max 167712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167712 Ave neighs/atom = 78.812 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) = 13.69 | 13.69 | 13.69 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 -7132.5479 -7132.5479 46.851948 132.61078 5.7162746 -606.20013 -606.20013 -1.6229816 -1816.9748 -0.0026358484 2.6044633 839.60694 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2128 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 | | 2.146e-06 | | |100.00 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83856 ave 83856 max 83856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167712 ave 167712 max 167712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167712 Ave neighs/atom = 78.812 Neighbor list builds = 0 Dangerous builds = 0 2128 -7132.54789344694 eV 2.604463256997 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01