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_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.04999 4.04999 4.04999 Created orthogonal box = (0 -51.5521 0) to (36.45 51.5521 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.74999 7.00035 5.72756 Created 650 atoms create_atoms CPU = 0.000401974 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.74999 7.00035 5.72756 Created 650 atoms create_atoms CPU = 0.000276089 secs 650 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXijI6YI/AlCu.adp with DATE: 2011-06-20 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 25 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 20 atoms, new total = 1280 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.383 | 7.383 | 7.383 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4274.7191 0 -4274.7191 -968.16111 50 0 -4292.5808 0 -4292.5808 -7890.2431 Loop time of 0.36426 on 1 procs for 50 steps with 1280 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4274.71909706 -4292.57763888 -4292.58078285 Force two-norm initial, final = 12.0603 0.131913 Force max component initial, final = 2.50323 0.0239608 Final line search alpha, max atom move = 1 0.0239608 Iterations, force evaluations = 50 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35605 | 0.35605 | 0.35605 | 0.0 | 97.75 Neigh | 0.002259 | 0.002259 | 0.002259 | 0.0 | 0.62 Comm | 0.0034189 | 0.0034189 | 0.0034189 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002527 | | | 0.69 Nlocal: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6791 ave 6791 max 6791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89176 ave 89176 max 89176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89176 Ave neighs/atom = 69.6688 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.383 | 7.383 | 7.383 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -4292.5808 0 -4292.5808 -7890.2431 21524.965 55 0 -4292.9014 0 -4292.9014 -2177.1297 21367.27 Loop time of 0.0465369 on 1 procs for 5 steps with 1280 atoms 107.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4292.58078285 -4292.90138491 -4292.90139697 Force two-norm initial, final = 123.182 0.154971 Force max component initial, final = 88.4164 0.0432586 Final line search alpha, max atom move = 0.00360191 0.000155813 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045081 | 0.045081 | 0.045081 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001139 | | | 2.45 Nlocal: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6843 ave 6843 max 6843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89328 ave 89328 max 89328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89328 Ave neighs/atom = 69.7875 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) 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) = 7.015 | 7.015 | 7.015 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4292.9014 0 -4292.9014 -2177.1297 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1280 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: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6850 ave 6850 max 6850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89382 ave 89382 max 89382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89382 Ave neighs/atom = 69.8297 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) = 7.015 | 7.015 | 7.015 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 -4292.9014 -4292.9014 36.312053 103.10413 5.7071879 -2177.1297 -2177.1297 3.2313773 -6532.2216 -2.3987596 2.6465696 616.86516 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1280 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: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6850 ave 6850 max 6850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89382 ave 89382 max 89382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178764 ave 178764 max 178764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178764 Ave neighs/atom = 139.659 Neighbor list builds = 0 Dangerous builds = 0 1280 -4292.90139622155 eV 2.64656963377487 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00