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 -75.1203 0) to (26.5576 75.1203 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7938 6.98755 5.72756 Created 690 atoms create_atoms CPU = 0.00049305 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7938 6.98755 5.72756 Created 690 atoms create_atoms CPU = 0.000360012 secs 690 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXYkEroo/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 = 7 37 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 = 7 37 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) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4574.4607 0 -4574.4607 904.28591 98 0 -4590.3849 0 -4590.3849 -3192.6218 Loop time of 0.958511 on 1 procs for 98 steps with 1368 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4574.46072563 -4590.38061253 -4590.38492006 Force two-norm initial, final = 14.5691 0.167415 Force max component initial, final = 4.29931 0.0436944 Final line search alpha, max atom move = 1 0.0436944 Iterations, force evaluations = 98 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9396 | 0.9396 | 0.9396 | 0.0 | 98.03 Neigh | 0.0037079 | 0.0037079 | 0.0037079 | 0.0 | 0.39 Comm | 0.0092723 | 0.0092723 | 0.0092723 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005927 | | | 0.62 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7865 ave 7865 max 7865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95538 ave 95538 max 95538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95538 Ave neighs/atom = 69.8377 Neighbor list builds = 2 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 : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.475 | 7.475 | 7.475 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -4590.3849 0 -4590.3849 -3192.6218 22853.104 101 0 -4590.4507 0 -4590.4507 -680.3939 22779.881 Loop time of 0.038502 on 1 procs for 3 steps with 1368 atoms 103.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4590.38492006 -4590.45055288 -4590.4506615 Force two-norm initial, final = 57.5826 0.171286 Force max component initial, final = 42.7454 0.0437752 Final line search alpha, max atom move = 0.00100453 4.39736e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037235 | 0.037235 | 0.037235 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009701 | | | 2.52 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7840 ave 7840 max 7840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95586 ave 95586 max 95586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95586 Ave neighs/atom = 69.8728 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 = 7 37 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) = 7.106 | 7.106 | 7.106 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4590.4507 0 -4590.4507 -680.3939 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: 7848 ave 7848 max 7848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95606 ave 95606 max 95606 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 = 95606 Ave neighs/atom = 69.8874 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) = 7.106 | 7.106 | 7.106 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 -4590.4507 -4590.4507 26.509115 150.24052 5.7196459 -680.3939 -680.3939 0.42979127 -2040.1281 -1.4834457 2.6475656 470.39177 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: 7848 ave 7848 max 7848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95606 ave 95606 max 95606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191212 ave 191212 max 191212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191212 Ave neighs/atom = 139.775 Neighbor list builds = 0 Dangerous builds = 0 1368 -4590.45066069372 eV 2.64756559912322 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01