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 -69.2104 0) to (34.6032 69.2104 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.21418 5.21418 4.04999 Created 586 atoms create_atoms CPU = 0.000233173 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.21418 5.21418 4.04999 Created 586 atoms create_atoms CPU = 0.000128031 secs 586 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXpnP3io/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 = 9 34 1 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 16 atoms, new total = 1156 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 = 9 34 1 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) = 7.37 | 7.37 | 7.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3868.8135 0 -3868.8135 -2156.1214 24 0 -3875.069 0 -3875.069 -4875.9455 Loop time of 0.191987 on 1 procs for 24 steps with 1156 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3868.81346971 -3875.06673188 -3875.06904943 Force two-norm initial, final = 8.11087 0.114508 Force max component initial, final = 2.59073 0.0274502 Final line search alpha, max atom move = 1 0.0274502 Iterations, force evaluations = 24 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18844 | 0.18844 | 0.18844 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022779 | 0.0022779 | 0.0022779 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001267 | | | 0.66 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9332 ave 9332 max 9332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80214 ave 80214 max 80214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80214 Ave neighs/atom = 69.3893 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.37 | 7.37 | 7.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -3875.069 0 -3875.069 -4875.9455 19398.654 28 0 -3875.2078 0 -3875.2078 -891.74568 19300.136 Loop time of 0.0389578 on 1 procs for 4 steps with 1156 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3875.06904943 -3875.20741117 -3875.20780577 Force two-norm initial, final = 76.4316 0.145528 Force max component initial, final = 56.6699 0.0373127 Final line search alpha, max atom move = 0.000590518 2.20338e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037414 | 0.037414 | 0.037414 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001147 | | | 2.94 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80538 ave 80538 max 80538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80538 Ave neighs/atom = 69.6696 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 = 9 34 1 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) = 7.002 | 7.002 | 7.002 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3875.2078 0 -3875.2078 -891.74568 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1156 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: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80564 ave 80564 max 80564 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 = 80564 Ave neighs/atom = 69.692 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) = 7.002 | 7.002 | 7.002 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 -3875.2078 -3875.2078 34.531318 138.42078 4.0378106 -891.74568 -891.74568 -0.91399339 -2674.5103 0.18727238 2.5646082 587.18751 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1156 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: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80564 ave 80564 max 80564 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161128 ave 161128 max 161128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161128 Ave neighs/atom = 139.384 Neighbor list builds = 0 Dangerous builds = 0 1156 -3875.20780509533 eV 2.5646081746283 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00