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 -54.5889 0) to (38.5976 54.5889 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09436 6.22464 5.11238 Created 916 atoms create_atoms CPU = 0.000789881 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09436 6.22464 5.11238 Created 916 atoms create_atoms CPU = 0.000639915 secs 916 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLcqXWj/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 = 10 27 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 16 atoms, new total = 1816 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 = 10 27 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) = 7.997 | 7.997 | 7.997 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6364.9217 0 -6364.9217 9491.1727 33 0 -6414.8902 0 -6414.8902 -2859.5365 Loop time of 0.582927 on 1 procs for 33 steps with 1816 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 = -6364.92173014 -6414.88387194 -6414.89016 Force two-norm initial, final = 64.5943 0.257117 Force max component initial, final = 16.0637 0.026006 Final line search alpha, max atom move = 1 0.026006 Iterations, force evaluations = 33 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57218 | 0.57218 | 0.57218 | 0.0 | 98.16 Neigh | 0.0040598 | 0.0040598 | 0.0040598 | 0.0 | 0.70 Comm | 0.0043318 | 0.0043318 | 0.0043318 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002357 | | | 0.40 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10104 ave 10104 max 10104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181004 ave 181004 max 181004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181004 Ave neighs/atom = 99.6718 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) = 7.997 | 7.997 | 7.997 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -6414.8902 0 -6414.8902 -2859.5365 21543.595 35 0 -6414.9068 0 -6414.9068 -1154.8009 21517.054 Loop time of 0.0551071 on 1 procs for 2 steps with 1816 atoms 108.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6414.89016 -6414.9068177 -6414.90682625 Force two-norm initial, final = 38.2499 0.334232 Force max component initial, final = 27.9776 0.200076 Final line search alpha, max atom move = 0.00374968 0.000750219 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054061 | 0.054061 | 0.054061 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007584 | | | 1.38 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10120 ave 10120 max 10120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181004 ave 181004 max 181004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181004 Ave neighs/atom = 99.6718 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 = 10 27 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) = 7.629 | 7.629 | 7.629 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6414.9068 0 -6414.9068 -1154.8009 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10120 ave 10120 max 10120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181044 ave 181044 max 181044 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 = 181044 Ave neighs/atom = 99.6938 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) = 7.629 | 7.629 | 7.629 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 -6414.9068 -6414.9068 38.572157 109.17781 5.1094544 -1154.8009 -1154.8009 14.88795 -3474.5347 -4.7559849 2.3750358 662.19825 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10120 ave 10120 max 10120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181044 ave 181044 max 181044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362088 ave 362088 max 362088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362088 Ave neighs/atom = 199.388 Neighbor list builds = 0 Dangerous builds = 0 1816 -6414.85831980662 eV 2.37503581364964 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00