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 -38.6012 0) to (27.2926 38.6012 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.22464 6.09436 5.11238 Created 458 atoms create_atoms CPU = 0.000488043 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.22464 6.09436 5.11238 Created 458 atoms create_atoms CPU = 0.000329018 secs 458 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqODpX6/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 = 7 19 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 12 atoms, new total = 904 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 = 7 19 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) = 7.284 | 7.284 | 7.284 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3153.0992 0 -3153.0992 11859.205 61 0 -3188.3443 0 -3188.3443 -7288.3591 Loop time of 0.605038 on 1 procs for 61 steps with 904 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3153.09917336 -3188.3411502 -3188.34430936 Force two-norm initial, final = 51.2294 0.185825 Force max component initial, final = 15.4614 0.0393496 Final line search alpha, max atom move = 1 0.0393496 Iterations, force evaluations = 61 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5958 | 0.5958 | 0.5958 | 0.0 | 98.47 Neigh | 0.0022149 | 0.0022149 | 0.0022149 | 0.0 | 0.37 Comm | 0.004436 | 0.004436 | 0.004436 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002585 | | | 0.43 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6545 ave 6545 max 6545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89850 ave 89850 max 89850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89850 Ave neighs/atom = 99.3916 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.285 | 7.285 | 7.285 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -3188.3443 0 -3188.3443 -7288.3591 10772.093 64 0 -3188.3946 0 -3188.3946 -3572.3745 10743.06 Loop time of 0.0240459 on 1 procs for 3 steps with 904 atoms 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3188.34430936 -3188.39283068 -3188.39459514 Force two-norm initial, final = 43.9745 1.398 Force max component initial, final = 38.4361 1.15287 Final line search alpha, max atom move = 0.000200448 0.00023109 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023387 | 0.023387 | 0.023387 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004976 | | | 2.07 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6557 ave 6557 max 6557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89874 ave 89874 max 89874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89874 Ave neighs/atom = 99.4181 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 = 7 19 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) = 6.916 | 6.916 | 6.916 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3188.3946 0 -3188.3946 -3572.3745 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6557 ave 6557 max 6557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89938 ave 89938 max 89938 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 = 89938 Ave neighs/atom = 99.4889 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) = 6.916 | 6.916 | 6.916 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 -3188.3946 -3188.3946 27.282654 77.202486 5.1004686 -3572.3745 -3572.3745 -114.37104 -10431.219 -171.53332 2.3811951 783.8834 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6557 ave 6557 max 6557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89938 ave 89938 max 89938 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179876 ave 179876 max 179876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179876 Ave neighs/atom = 198.978 Neighbor list builds = 0 Dangerous builds = 0 904 -3188.37044876132 eV 2.38119507172375 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00