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 -43.6238 0) to (21.8099 43.6238 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.26446 5.26446 4.04999 Created 233 atoms create_atoms CPU = 0.000247955 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.26446 5.26446 4.04999 Created 233 atoms create_atoms CPU = 7.98702e-05 secs 233 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXnJS537/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 = 6 22 1 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 10 atoms, new total = 456 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 = 6 22 1 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) = 7.081 | 7.081 | 7.081 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1522.3383 0 -1522.3383 -3519.5955 41 0 -1526.3162 0 -1526.3162 -8071.964 Loop time of 0.158745 on 1 procs for 41 steps with 456 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1522.33827402 -1526.31484783 -1526.31622919 Force two-norm initial, final = 6.77275 0.0821605 Force max component initial, final = 2.331 0.0112846 Final line search alpha, max atom move = 1 0.0112846 Iterations, force evaluations = 41 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15566 | 0.15566 | 0.15566 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019615 | 0.0019615 | 0.0019615 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001128 | | | 0.71 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31444 ave 31444 max 31444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31444 Ave neighs/atom = 68.9561 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.081 | 7.081 | 7.081 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -1526.3162 0 -1526.3162 -8071.964 7706.5791 47 0 -1526.4734 0 -1526.4734 -1375.1713 7640.4946 Loop time of 0.019762 on 1 procs for 6 steps with 456 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1526.31622919 -1526.4731182 -1526.47344917 Force two-norm initial, final = 51.1442 0.14409 Force max component initial, final = 37.9919 0.0327921 Final line search alpha, max atom move = 0.00097392 3.19368e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018821 | 0.018821 | 0.018821 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007174 | | | 3.63 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4309 ave 4309 max 4309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31626 ave 31626 max 31626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31626 Ave neighs/atom = 69.3553 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 = 6 22 1 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) = 6.712 | 6.712 | 6.712 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1526.4734 0 -1526.4734 -1375.1713 Loop time of 9.53674e-07 on 1 procs for 0 steps with 456 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4309 ave 4309 max 4309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31632 ave 31632 max 31632 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 = 31632 Ave neighs/atom = 69.3684 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) = 6.712 | 6.712 | 6.712 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 -1526.4734 -1526.4734 21.733838 87.247653 4.0293157 -1375.1713 -1375.1713 -2.6759502 -4124.8992 2.0611602 2.5708695 380.09396 Loop time of 9.53674e-07 on 1 procs for 0 steps with 456 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4309 ave 4309 max 4309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31632 ave 31632 max 31632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63264 ave 63264 max 63264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63264 Ave neighs/atom = 138.737 Neighbor list builds = 0 Dangerous builds = 0 456 -1526.47344890453 eV 2.57086947753764 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00