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 -49.6062 0) to (7.0148 49.6062 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0148 6.61361 5.72756 Created 122 atoms create_atoms CPU = 0.000208855 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0148 6.61361 5.72756 Created 122 atoms create_atoms CPU = 0.000102043 secs 122 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXb6UnaB/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 = 2 24 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 4 atoms, new total = 240 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 = 2 24 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) = 7.06 | 7.06 | 7.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -798.02488 0 -798.02488 7789.1052 21 0 -804.56351 0 -804.56351 3377.9668 Loop time of 0.027442 on 1 procs for 21 steps with 240 atoms 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -798.024883719 -804.562844691 -804.56351398 Force two-norm initial, final = 11.4409 0.061866 Force max component initial, final = 3.662 0.0111781 Final line search alpha, max atom move = 1 0.0111781 Iterations, force evaluations = 21 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026632 | 0.026632 | 0.026632 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 2.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002453 | | | 0.89 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3520 ave 3520 max 3520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16820 ave 16820 max 16820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16820 Ave neighs/atom = 70.0833 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.06 | 7.06 | 7.06 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -804.56351 0 -804.56351 3377.9668 3986.117 23 0 -804.56889 0 -804.56889 1631.5044 3995.0169 Loop time of 0.00325799 on 1 procs for 2 steps with 240 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -804.56351398 -804.568376737 -804.568886798 Force two-norm initial, final = 6.62437 0.765478 Force max component initial, final = 5.64992 0.757478 Final line search alpha, max atom move = 0.000549254 0.000416048 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030563 | 0.0030563 | 0.0030563 | 0.0 | 93.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00014 | | | 4.30 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16744 ave 16744 max 16744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16744 Ave neighs/atom = 69.7667 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 = 2 24 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) = 6.691 | 6.691 | 6.691 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -804.56889 0 -804.56889 1631.5044 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16736 ave 16736 max 16736 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 = 16736 Ave neighs/atom = 69.7333 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) = 6.691 | 6.691 | 6.691 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 -804.56889 -804.56889 7.0195678 99.212302 5.7364435 1631.5044 1631.5044 -303.98833 5161.9858 36.515836 2.7293897 158.18502 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16736 ave 16736 max 16736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33472 ave 33472 max 33472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33472 Ave neighs/atom = 139.467 Neighbor list builds = 0 Dangerous builds = 0 240 -804.568886656464 eV 2.72938970934222 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00