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 -49.780317 0.0000000) to (24.890159 49.780317 3.5200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9824254 3.9824254 3.5200000 Created 400 atoms using lattice units in orthogonal box = (0.0000000 -49.780317 0.0000000) to (24.890159 49.780317 3.5200000) create_atoms CPU = 0.001 seconds 400 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9824254 3.9824254 3.5200000 Created 402 atoms using lattice units in orthogonal box = (0.0000000 -49.780317 0.0000000) to (24.890159 49.780317 3.5200000) create_atoms CPU = 0.001 seconds 402 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXnf9Q2B/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 = 7 28 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 bin: standard Deleted 6 atoms, new total = 796 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 = 7 28 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 bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.220 | 7.220 | 7.220 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3497.5349 0 -3497.5349 234.0544 64 0 -3528.8675 0 -3528.8675 -2735.9031 Loop time of 0.897315 on 1 procs for 64 steps with 796 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3497.53491875411 -3528.86417358246 -3528.86749047608 Force two-norm initial, final = 16.585116 0.19302842 Force max component initial, final = 4.4489411 0.025787799 Final line search alpha, max atom move = 1.0000000 0.025787799 Iterations, force evaluations = 64 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87541 | 0.87541 | 0.87541 | 0.0 | 97.56 Neigh | 0.0040649 | 0.0040649 | 0.0040649 | 0.0 | 0.45 Comm | 0.010733 | 0.010733 | 0.010733 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007111 | | | 0.79 Nlocal: 796.000 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111.00 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55600.0 ave 55600 max 55600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55600 Ave neighs/atom = 69.849246 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.221 | 7.221 | 7.221 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -3528.8675 0 -3528.8675 -2735.9031 8722.8415 69 0 -3528.9484 0 -3528.9484 -458.23732 8711.3245 Loop time of 0.0522307 on 1 procs for 5 steps with 796 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 = -3528.86749047609 -3528.94694187342 -3528.94841468134 Force two-norm initial, final = 37.630084 5.3278289 Force max component initial, final = 37.181577 4.9363957 Final line search alpha, max atom move = 0.00020106173 0.00099252026 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049942 | 0.049942 | 0.049942 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041973 | 0.00041973 | 0.00041973 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001869 | | | 3.58 Nlocal: 796.000 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103.00 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55546.0 ave 55546 max 55546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55546 Ave neighs/atom = 69.781407 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 = 7 28 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 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) = 6.852 | 6.852 | 6.852 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3528.9484 0 -3528.9484 -458.23732 Loop time of 2.194e-06 on 1 procs for 0 steps with 796 atoms 136.7% 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 | | 2.194e-06 | | |100.00 Nlocal: 796.000 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103.00 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55568.0 ave 55568 max 55568 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 = 55568 Ave neighs/atom = 69.809045 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) = 6.852 | 6.852 | 6.852 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 -3528.9484 -3528.9484 24.915349 99.148086 3.5264105 -458.23732 -458.23732 -343.35611 -904.13402 -127.22183 2.2533023 183.58273 Loop time of 2.086e-06 on 1 procs for 0 steps with 796 atoms 239.7% 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 | | 2.086e-06 | | |100.00 Nlocal: 796.000 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103.00 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55568.0 ave 55568 max 55568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111136.0 ave 111136 max 111136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111136 Ave neighs/atom = 139.61809 Neighbor list builds = 0 Dangerous builds = 0 796 -3528.94841468134 eV 2.25330227791673 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01