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 -47.962 0) to (16.9558 47.962 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.16576 5.44982 5.11238 Created 360 atoms create_atoms CPU = 0.000268221 secs 360 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.16576 5.44982 5.11238 Created 360 atoms create_atoms CPU = 0.00014019 secs 360 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXlRrqWG/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 = 5 24 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 = 704 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 = 5 24 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) = 7.25 | 7.25 | 7.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2482.1096 0 -2482.1096 6111.2482 39 0 -2488.7626 0 -2488.7626 2215.048 Loop time of 0.27001 on 1 procs for 39 steps with 704 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2482.10957658 -2488.76127373 -2488.76256446 Force two-norm initial, final = 15.1358 0.0848819 Force max component initial, final = 2.5694 0.00706867 Final line search alpha, max atom move = 1 0.00706867 Iterations, force evaluations = 39 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26614 | 0.26614 | 0.26614 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024817 | 0.0024817 | 0.0024817 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001384 | | | 0.51 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70424 ave 70424 max 70424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70424 Ave neighs/atom = 100.034 Neighbor list builds = 0 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.25 | 7.25 | 7.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -2488.7626 0 -2488.7626 2215.048 8315.1479 40 0 -2488.7631 0 -2488.7631 1733.0428 8318.0432 Loop time of 0.00934005 on 1 procs for 1 steps with 704 atoms 107.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2488.76256446 -2488.76256446 -2488.76308597 Force two-norm initial, final = 3.99753 0.619279 Force max component initial, final = 3.6099 0.557467 Final line search alpha, max atom move = 0.000277016 0.000154427 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.009069 | 0.009069 | 0.009069 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001945 | | | 2.08 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70224 ave 70224 max 70224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70224 Ave neighs/atom = 99.75 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 = 5 24 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) = 6.881 | 6.881 | 6.881 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2488.7631 0 -2488.7631 1733.0428 Loop time of 1.19209e-06 on 1 procs for 0 steps with 704 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: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5792 ave 5792 max 5792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70224 ave 70224 max 70224 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 = 70224 Ave neighs/atom = 99.75 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) = 6.881 | 6.881 | 6.881 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 -2488.7631 -2488.7631 16.959851 95.923995 5.112954 1733.0428 1733.0428 49.302945 5257.2138 -107.3884 2.402023 222.07528 Loop time of 9.53674e-07 on 1 procs for 0 steps with 704 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: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5792 ave 5792 max 5792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70224 ave 70224 max 70224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140448 ave 140448 max 140448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140448 Ave neighs/atom = 199.5 Neighbor list builds = 0 Dangerous builds = 0 704 -2488.74428170799 eV 2.40202301105136 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00