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 -49.1076 0) to (40.0929 49.1076 9.92042) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72756 5.67864 6.61361 Created 1183 atoms create_atoms CPU = 0.000396013 secs 1183 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72756 5.67864 6.61361 Created 1183 atoms create_atoms CPU = 0.000276089 secs 1183 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX1ij5PW/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 = 10 24 3 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 47 atoms, new total = 2319 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 = 10 24 3 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) = 8.075 | 8.075 | 8.075 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7741.2881 0 -7741.2881 -1908.8797 58 0 -7766.5415 0 -7766.5415 -6931.7688 Loop time of 1.04965 on 1 procs for 58 steps with 2319 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7741.288087 -7766.53484133 -7766.54148076 Force two-norm initial, final = 18.9522 0.213562 Force max component initial, final = 3.42806 0.0625701 Final line search alpha, max atom move = 1 0.0625701 Iterations, force evaluations = 58 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0342 | 1.0342 | 1.0342 | 0.0 | 98.53 Neigh | 0.004674 | 0.004674 | 0.004674 | 0.0 | 0.45 Comm | 0.0055015 | 0.0055015 | 0.0055015 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005291 | | | 0.50 Nlocal: 2319 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8127 ave 8127 max 8127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161212 ave 161212 max 161212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161212 Ave neighs/atom = 69.5179 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.075 | 8.075 | 8.075 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -7766.5415 0 -7766.5415 -6931.7688 39063.979 63 0 -7767.0556 0 -7767.0556 -1547.0095 38795.05 Loop time of 0.089411 on 1 procs for 5 steps with 2319 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7766.54148076 -7767.05517167 -7767.05557678 Force two-norm initial, final = 209.049 0.267715 Force max component initial, final = 155.613 0.0441274 Final line search alpha, max atom move = 0.000385213 1.69984e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08741 | 0.08741 | 0.08741 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001617 | | | 1.81 Nlocal: 2319 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7999 ave 7999 max 7999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161442 ave 161442 max 161442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161442 Ave neighs/atom = 69.6171 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 = 10 24 3 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) = 7.707 | 7.707 | 7.707 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7767.0556 0 -7767.0556 -1547.0095 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2319 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: 2319 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197 ave 8197 max 8197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161500 ave 161500 max 161500 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 = 161500 Ave neighs/atom = 69.6421 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) = 7.707 | 7.707 | 7.707 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 -7767.0556 -7767.0556 39.972768 98.21525 9.881734 -1547.0095 -1547.0095 -1.1307492 -4639.8953 -0.0023223155 2.5702209 1857.4866 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2319 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 | | 1.907e-06 | | |100.00 Nlocal: 2319 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197 ave 8197 max 8197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161500 ave 161500 max 161500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323000 ave 323000 max 323000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323000 Ave neighs/atom = 139.284 Neighbor list builds = 0 Dangerous builds = 0 2319 -7767.05557541348 eV 2.57022086850936 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01