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 -43.6838 0) to (53.4971 43.6838 8.8549) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12986 5.38523 5.90327 Created 1755 atoms create_atoms CPU = 0.000484943 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12986 5.38523 5.90327 Created 1755 atoms create_atoms CPU = 0.000370026 secs 1755 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXAxmGvI/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 = 13 22 3 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 18 atoms, new total = 3492 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 = 13 22 3 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) = 9.342 | 9.342 | 9.342 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12162.514 0 -12162.514 18731.319 33 0 -12322.771 0 -12322.771 -64.98289 Loop time of 1.29634 on 1 procs for 33 steps with 3492 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12162.5140919 -12322.7606379 -12322.7713419 Force two-norm initial, final = 115.584 0.307544 Force max component initial, final = 13.9656 0.0254371 Final line search alpha, max atom move = 1 0.0254371 Iterations, force evaluations = 33 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2793 | 1.2793 | 1.2793 | 0.0 | 98.68 Neigh | 0.008539 | 0.008539 | 0.008539 | 0.0 | 0.66 Comm | 0.004257 | 0.004257 | 0.004257 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004261 | | | 0.33 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12341 ave 12341 max 12341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 347498 ave 347498 max 347498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347498 Ave neighs/atom = 99.5126 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.352 | 9.352 | 9.352 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -12322.771 0 -12322.771 -64.98289 41387.064 34 0 -12322.78 0 -12322.78 -325.80167 41394.76 Loop time of 0.0736191 on 1 procs for 1 steps with 3492 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12322.7713419 -12322.7713419 -12322.7802043 Force two-norm initial, final = 24.3954 7.58299 Force max component initial, final = 20.0864 6.22693 Final line search alpha, max atom move = 4.97849e-05 0.000310007 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072744 | 0.072744 | 0.072744 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000669 | | | 0.91 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12330 ave 12330 max 12330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 347747 ave 347747 max 347747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347747 Ave neighs/atom = 99.5839 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 = 13 22 3 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) = 8.983 | 8.983 | 8.983 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12322.78 0 -12322.78 -325.80167 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3492 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: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12329 ave 12329 max 12329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 347700 ave 347700 max 347700 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 = 347700 Ave neighs/atom = 99.5704 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) = 8.983 | 8.983 | 8.983 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 -12322.78 -12322.78 53.475025 87.36763 8.860206 -325.80167 -325.80167 -240.91252 -569.32453 -167.16796 2.3732521 1449.7195 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3492 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: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12329 ave 12329 max 12329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 347700 ave 347700 max 347700 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695400 ave 695400 max 695400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695400 Ave neighs/atom = 199.141 Neighbor list builds = 0 Dangerous builds = 0 3492 -12322.6869308462 eV 2.37325211928054 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01