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 = 3.615 3.615 3.615 Created orthogonal box = (0 -36.8695 0) to (31.9268 36.8695 6.26136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73045 5.67168 6.26136 Created 629 atoms create_atoms CPU = 0.000495911 secs 629 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73045 5.67168 6.26136 Created 627 atoms create_atoms CPU = 0.000326157 secs 627 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXEUMgtf/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 = 8 18 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 23 atoms, new total = 1233 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 = 8 18 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) = 7.805 | 7.805 | 7.805 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4299.4659 0 -4299.4659 8361.2653 95 0 -4341.5152 0 -4341.5152 -8242.4242 Loop time of 1.51223 on 1 procs for 95 steps with 1233 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4299.46594568 -4341.51106934 -4341.51524424 Force two-norm initial, final = 57.2638 0.214255 Force max component initial, final = 12.1823 0.0406445 Final line search alpha, max atom move = 0.672692 0.0273413 Iterations, force evaluations = 95 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4902 | 1.4902 | 1.4902 | 0.0 | 98.54 Neigh | 0.0075471 | 0.0075471 | 0.0075471 | 0.0 | 0.50 Comm | 0.0090101 | 0.0090101 | 0.0090101 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005513 | | | 0.36 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122152 ave 122152 max 122152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122152 Ave neighs/atom = 99.0689 Neighbor list builds = 3 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.805 | 7.805 | 7.805 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -4341.5152 0 -4341.5152 -8242.4242 14740.824 99 0 -4341.6517 0 -4341.6517 -2524.7875 14679.45 Loop time of 0.0648642 on 1 procs for 4 steps with 1233 atoms 107.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4341.51524424 -4341.65112182 -4341.65169242 Force two-norm initial, final = 88.0786 0.240995 Force max component initial, final = 72.5065 0.0509149 Final line search alpha, max atom move = 0.00029433 1.49858e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06357 | 0.06357 | 0.06357 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009704 | | | 1.50 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122151 ave 122151 max 122151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122151 Ave neighs/atom = 99.0681 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 = 8 18 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) = 7.436 | 7.436 | 7.436 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4341.6517 0 -4341.6517 -2524.7875 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1233 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: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122211 ave 122211 max 122211 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 = 122211 Ave neighs/atom = 99.1168 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) = 7.436 | 7.436 | 7.436 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 -4341.6517 -4341.6517 31.884362 73.739034 6.2435932 -2524.7875 -2524.7875 -3.1577086 -7571.3444 0.13976972 2.2848835 894.32638 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1233 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: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122211 ave 122211 max 122211 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244422 ave 244422 max 244422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244422 Ave neighs/atom = 198.234 Neighbor list builds = 0 Dangerous builds = 0 1233 -4341.61875825398 eV 2.28488351192228 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01