LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -43.397474 0.0000000) to (15.343324 43.397474 4.9780317) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6528037 4.5681552 4.9780317 Created 304 atoms using lattice units in orthogonal box = (0.0000000 -43.397474 0.0000000) to (15.343324 43.397474 4.9780317) create_atoms CPU = 0.003 seconds 304 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6528037 4.5681552 4.9780317 Created 306 atoms using lattice units in orthogonal box = (0.0000000 -43.397474 0.0000000) to (15.343324 43.397474 4.9780317) create_atoms CPU = 0.002 seconds 306 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXN2LmTb/Ni.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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 5 25 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 bin: standard Deleted 2 atoms, new total = 608 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_477692857359_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 5 25 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 bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.170 | 7.170 | 7.170 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2662.2818 0 -2662.2818 7509.4123 57 0 -2694.4112 0 -2694.4112 9886.2549 Loop time of 1.19 on 1 procs for 57 steps with 608 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2662.28175759855 -2694.40845860348 -2694.41115039099 Force two-norm initial, final = 21.694184 0.17990351 Force max component initial, final = 4.5719357 0.025383089 Final line search alpha, max atom move = 1.0000000 0.025383089 Iterations, force evaluations = 57 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1633 | 1.1633 | 1.1633 | 0.0 | 97.75 Neigh | 0.0050115 | 0.0050115 | 0.0050115 | 0.0 | 0.42 Comm | 0.011931 | 0.011931 | 0.011931 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009788 | | | 0.82 Nlocal: 608.000 ave 608 max 608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544.00 ave 4544 max 4544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42302.0 ave 42302 max 42302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42302 Ave neighs/atom = 69.575658 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.170 | 7.170 | 7.170 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -2694.4112 0 -2694.4112 9886.2549 6629.3595 63 0 -2694.5828 0 -2694.5828 -11.389017 6666.0287 Loop time of 0.103491 on 1 procs for 6 steps with 608 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2694.41115039099 -2694.58222651068 -2694.58276092326 Force two-norm initial, final = 76.177144 0.48141215 Force max component initial, final = 57.247961 0.33258949 Final line search alpha, max atom move = 0.00019562046 6.5061311e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099538 | 0.099538 | 0.099538 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087823 | 0.00087823 | 0.00087823 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003075 | | | 2.97 Nlocal: 608.000 ave 608 max 608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544.00 ave 4544 max 4544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42336.0 ave 42336 max 42336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42336 Ave neighs/atom = 69.631579 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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 5 25 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 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) = 6.798 | 6.798 | 6.798 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2694.5828 0 -2694.5828 -11.389017 Loop time of 6.645e-06 on 1 procs for 0 steps with 608 atoms 150.5% 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 | | 6.645e-06 | | |100.00 Nlocal: 608.000 ave 608 max 608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544.00 ave 4544 max 4544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42304.0 ave 42304 max 42304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42304 Ave neighs/atom = 69.578947 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) = 6.798 | 6.798 | 6.798 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 -2694.5828 -2694.5828 15.325605 87.248899 4.9852805 -11.389017 -11.389017 56.372143 -10.485083 -80.054112 2.314775 379.34066 Loop time of 7.016e-06 on 1 procs for 0 steps with 608 atoms 270.8% 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 | | 7.016e-06 | | |100.00 Nlocal: 608.000 ave 608 max 608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544.00 ave 4544 max 4544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42304.0 ave 42304 max 42304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84608.0 ave 84608 max 84608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84608 Ave neighs/atom = 139.15789 Neighbor list builds = 0 Dangerous builds = 0 608 -2694.58276092326 eV 2.31477497040487 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01