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 -80.1899 0) to (49.1036 80.1899 9.92042) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67864 5.72756 6.61361 Created 2358 atoms create_atoms CPU = 0.000692844 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67864 5.72756 6.61361 Created 2358 atoms create_atoms CPU = 0.000571012 secs 2358 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXW7UIfC/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 = 12 39 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 48 atoms, new total = 4668 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 = 12 39 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) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15630.184 0 -15630.184 -1457.6471 25 0 -15654.472 0 -15654.472 -3392.8013 Loop time of 0.707942 on 1 procs for 25 steps with 4668 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15630.1839567 -15654.4572243 -15654.4717016 Force two-norm initial, final = 16.6356 0.268713 Force max component initial, final = 2.64975 0.029126 Final line search alpha, max atom move = 1 0.029126 Iterations, force evaluations = 25 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70055 | 0.70055 | 0.70055 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035748 | 0.0035748 | 0.0035748 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003818 | | | 0.54 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324696 ave 324696 max 324696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324696 Ave neighs/atom = 69.5578 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -15654.472 0 -15654.472 -3392.8013 78125.46 28 0 -15654.757 0 -15654.757 -565.55494 77843.736 Loop time of 0.069344 on 1 procs for 3 steps with 4668 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15654.4717016 -15654.7556795 -15654.7567715 Force two-norm initial, final = 219.892 0.374303 Force max component initial, final = 167.319 0.167516 Final line search alpha, max atom move = 0.000168127 2.8164e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067707 | 0.067707 | 0.067707 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001305 | | | 1.88 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14106 ave 14106 max 14106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325566 ave 325566 max 325566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325566 Ave neighs/atom = 69.7442 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 = 12 39 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) = 14.82 | 14.82 | 14.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15654.757 0 -15654.757 -565.55494 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325632 ave 325632 max 325632 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 = 325632 Ave neighs/atom = 69.7584 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) = 14.82 | 14.82 | 14.82 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 -15654.757 -15654.757 49.03354 160.3797 9.898765 -565.55494 -565.55494 -3.3372912 -1689.8872 -3.4402912 2.5654491 2272.7051 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14155 ave 14155 max 14155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325632 ave 325632 max 325632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 651264 ave 651264 max 651264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 651264 Ave neighs/atom = 139.517 Neighbor list builds = 0 Dangerous builds = 0 4668 -15654.7567687256 eV 2.56544914399971 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00