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 -67.0519 0) to (23.7051 67.0519 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0641 6.23705 5.11238 Created 690 atoms create_atoms CPU = 0.000468016 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0641 6.23705 5.11238 Created 690 atoms create_atoms CPU = 0.000522137 secs 690 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXZVfwyG/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 = 6 33 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 = 1368 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 = 6 33 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) = 7.896 | 7.896 | 7.896 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4812.2195 0 -4812.2195 3533.3305 83 0 -4834.8858 0 -4834.8858 -5752.5642 Loop time of 1.43058 on 1 procs for 83 steps with 1368 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 = -4812.21952519 -4834.88120663 -4834.88583031 Force two-norm initial, final = 37.1983 0.23119 Force max component initial, final = 9.9096 0.0599205 Final line search alpha, max atom move = 1 0.0599205 Iterations, force evaluations = 83 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4122 | 1.4122 | 1.4122 | 0.0 | 98.72 Neigh | 0.0034199 | 0.0034199 | 0.0034199 | 0.0 | 0.24 Comm | 0.009618 | 0.009618 | 0.009618 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005319 | | | 0.37 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9048 ave 9048 max 9048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136406 ave 136406 max 136406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136406 Ave neighs/atom = 99.712 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -4834.8858 0 -4834.8858 -5752.5642 16251.986 85 0 -4834.9319 0 -4834.9319 -2503.9648 16213.762 Loop time of 0.0379009 on 1 procs for 2 steps with 1368 atoms 105.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4834.88583031 -4834.9307325 -4834.93187573 Force two-norm initial, final = 55.262 0.307454 Force max component initial, final = 39.3963 0.147398 Final line search alpha, max atom move = 0.000159135 2.34563e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037083 | 0.037083 | 0.037083 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006073 | | | 1.60 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9072 ave 9072 max 9072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136420 ave 136420 max 136420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136420 Ave neighs/atom = 99.7222 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 = 6 33 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) = 7.528 | 7.528 | 7.528 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4834.9319 0 -4834.9319 -2503.9648 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9072 ave 9072 max 9072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136442 ave 136442 max 136442 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 = 136442 Ave neighs/atom = 99.7383 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) = 7.528 | 7.528 | 7.528 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 -4834.9319 -4834.9319 23.677135 134.10372 5.1063882 -2503.9648 -2503.9648 12.950544 -7510.2967 -14.548223 2.370489 376.70067 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9072 ave 9072 max 9072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136442 ave 136442 max 136442 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272884 ave 272884 max 272884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272884 Ave neighs/atom = 199.477 Neighbor list builds = 0 Dangerous builds = 0 1368 -4834.89533562697 eV 2.37048901616969 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01