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 -41.649201 0.0000000) to (51.009646 41.649201 8.6222038) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8296738 5.3548973 5.7481359 Created 1667 atoms using lattice units in orthogonal box = (0.0000000 -41.649201 0.0000000) to (51.009646 41.649201 8.6222038) create_atoms CPU = 0.003 seconds 1667 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8296738 5.3548973 5.7481359 Created 1691 atoms using lattice units in orthogonal box = (0.0000000 -41.649201 0.0000000) to (51.009646 41.649201 8.6222038) create_atoms CPU = 0.002 seconds 1691 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXOhwgWD/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 = 15 24 3 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 0 atoms, new total = 3358 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 = 15 24 3 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) = 8.674 | 8.674 | 8.674 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14720.128 0 -14720.128 8562.6547 111 0 -14874.719 0 -14874.719 5865.175 Loop time of 4.37596 on 1 procs for 111 steps with 3358 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14720.1284110219 -14874.7073268997 -14874.7194329259 Force two-norm initial, final = 51.323943 0.38711696 Force max component initial, final = 4.5198225 0.052517024 Final line search alpha, max atom move = 1.0000000 0.052517024 Iterations, force evaluations = 111 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2189 | 4.2189 | 4.2189 | 0.0 | 96.41 Neigh | 0.10706 | 0.10706 | 0.10706 | 0.0 | 2.45 Comm | 0.019893 | 0.019893 | 0.019893 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03013 | | | 0.69 Nlocal: 3358.00 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9933.00 ave 9933 max 9933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234481.0 ave 234481 max 234481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234481 Ave neighs/atom = 69.827576 Neighbor list builds = 8 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 : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.674 | 8.674 | 8.674 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -14874.719 0 -14874.719 5865.175 36635.934 117 0 -14875.361 0 -14875.361 -4.6856429 36757.827 Loop time of 0.252968 on 1 procs for 6 steps with 3358 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 = -14874.7194329259 -14875.3610860125 -14875.3612992017 Force two-norm initial, final = 302.09455 0.91681395 Force max component initial, final = 291.73864 0.54249026 Final line search alpha, max atom move = 0.00018485775 0.00010028353 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24722 | 0.24722 | 0.24722 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075907 | 0.00075907 | 0.00075907 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00499 | | | 1.97 Nlocal: 3358.00 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9931.00 ave 9931 max 9931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234458.0 ave 234458 max 234458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234458 Ave neighs/atom = 69.820727 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 = 15 24 3 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) = 8.304 | 8.304 | 8.304 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14875.361 0 -14875.361 -4.6856429 Loop time of 2.441e-06 on 1 procs for 0 steps with 3358 atoms 204.8% 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 | | 2.441e-06 | | |100.00 Nlocal: 3358.00 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9951.00 ave 9951 max 9951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234376.0 ave 234376 max 234376 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 = 234376 Ave neighs/atom = 69.796307 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) = 8.304 | 8.304 | 8.304 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 -14875.361 -14875.361 50.978285 83.688607 8.6158529 -4.6856429 -4.6856429 17.697762 -8.1263917 -23.628299 2.1912676 1634.3275 Loop time of 2.669e-06 on 1 procs for 0 steps with 3358 atoms 262.3% 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 | | 2.669e-06 | | |100.00 Nlocal: 3358.00 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9951.00 ave 9951 max 9951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234376.0 ave 234376 max 234376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468752.0 ave 468752 max 468752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468752 Ave neighs/atom = 139.59261 Neighbor list builds = 0 Dangerous builds = 0 3358 -14875.3612992017 eV 2.19126763089632 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05