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 -59.9385 0) to (48.9363 59.9385 9.92042) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.03324 5.74714 6.61361 Created 1759 atoms create_atoms CPU = 0.000767946 secs 1759 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.03324 5.74714 6.61361 Created 1759 atoms create_atoms CPU = 0.000608206 secs 1759 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXh31nV2/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 = 12 29 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 47 atoms, new total = 3471 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 = 12 29 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) = 8.81 | 8.81 | 8.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11587.562 0 -11587.562 -365.22184 71 0 -11632.33 0 -11632.33 -4040.1098 Loop time of 1.78435 on 1 procs for 71 steps with 3471 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11587.5617341 -11632.3195709 -11632.3300211 Force two-norm initial, final = 25.0853 0.256158 Force max component initial, final = 3.33229 0.0741401 Final line search alpha, max atom move = 1 0.0741401 Iterations, force evaluations = 71 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7607 | 1.7607 | 1.7607 | 0.0 | 98.67 Neigh | 0.0061059 | 0.0061059 | 0.0061059 | 0.0 | 0.34 Comm | 0.0085461 | 0.0085461 | 0.0085461 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009018 | | | 0.51 Nlocal: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10845 ave 10845 max 10845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 241981 ave 241981 max 241981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241981 Ave neighs/atom = 69.7151 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.81 | 8.81 | 8.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -11632.33 0 -11632.33 -4040.1098 58196.489 75 0 -11632.703 0 -11632.703 -266.56161 57915.851 Loop time of 0.0955429 on 1 procs for 4 steps with 3471 atoms 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11632.3300211 -11632.7028795 -11632.702899 Force two-norm initial, final = 217.954 0.305774 Force max component initial, final = 156.98 0.0906238 Final line search alpha, max atom move = 0.00171657 0.000155562 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093469 | 0.093469 | 0.093469 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001669 | | | 1.75 Nlocal: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 241676 ave 241676 max 241676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241676 Ave neighs/atom = 69.6272 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 = 12 29 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) = 8.438 | 8.438 | 8.438 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11632.703 0 -11632.703 -266.56161 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3471 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: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 241741 ave 241741 max 241741 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 = 241741 Ave neighs/atom = 69.6459 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) = 8.438 | 8.438 | 8.438 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 -11632.703 -11632.703 48.822492 119.87699 9.8955892 -266.56161 -266.56161 -1.3941073 -800.79146 2.500731 2.5800407 2294.4378 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3471 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: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 241741 ave 241741 max 241741 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 483482 ave 483482 max 483482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483482 Ave neighs/atom = 139.292 Neighbor list builds = 0 Dangerous builds = 0 3471 -11632.7028969636 eV 2.58004071579743 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02