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 -53.1192 0) to (37.5581 53.1192 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.98755 6.7938 5.72756 Created 695 atoms create_atoms CPU = 0.000597954 secs 695 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.98755 6.7938 5.72756 Created 695 atoms create_atoms CPU = 0.000486135 secs 695 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXwv0Z0O/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 26 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 30 atoms, new total = 1360 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 26 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) = 7.424 | 7.424 | 7.424 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4540.347 0 -4540.347 656.08921 91 0 -4558.4853 0 -4558.4853 -5332.0631 Loop time of 0.946096 on 1 procs for 91 steps with 1360 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4540.34703295 -4558.48168138 -4558.48529161 Force two-norm initial, final = 17.2038 0.138102 Force max component initial, final = 3.27165 0.0239636 Final line search alpha, max atom move = 1 0.0239636 Iterations, force evaluations = 91 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92737 | 0.92737 | 0.92737 | 0.0 | 98.02 Neigh | 0.005419 | 0.005419 | 0.005419 | 0.0 | 0.57 Comm | 0.0079441 | 0.0079441 | 0.0079441 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005362 | | | 0.57 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94612 ave 94612 max 94612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94612 Ave neighs/atom = 69.5676 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.425 | 7.425 | 7.425 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91 0 -4558.4853 0 -4558.4853 -5332.0631 22853.614 96 0 -4558.6977 0 -4558.6977 -1019.3692 22726.674 Loop time of 0.048207 on 1 procs for 5 steps with 1360 atoms 103.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4558.48529161 -4558.69582514 -4558.69772366 Force two-norm initial, final = 100.513 0.167196 Force max component initial, final = 82.5346 0.0257546 Final line search alpha, max atom move = 0.000160673 4.13807e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046676 | 0.046676 | 0.046676 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001199 | | | 2.49 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94650 ave 94650 max 94650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94650 Ave neighs/atom = 69.5956 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 26 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) = 7.056 | 7.056 | 7.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4558.6977 0 -4558.6977 -1019.3692 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94704 ave 94704 max 94704 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 = 94704 Ave neighs/atom = 69.6353 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) = 7.056 | 7.056 | 7.056 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 -4558.6977 -4558.6977 37.402117 106.23846 5.7194982 -1019.3692 -1019.3692 0.94791556 -3058.9597 -0.095644776 2.6963242 920.48716 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1360 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 | | 1.907e-06 | | |100.00 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94704 ave 94704 max 94704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189408 ave 189408 max 189408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189408 Ave neighs/atom = 139.271 Neighbor list builds = 0 Dangerous builds = 0 1360 -4558.69772286244 eV 2.69632417908519 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01