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 -55.433015 0.0000000) to (33.945650 55.433015 8.6222038) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4751049 5.3644853 5.7481359 Created 1488 atoms using lattice units in orthogonal box = (0.0000000 -55.433015 0.0000000) to (33.945650 55.433015 8.6222038) create_atoms CPU = 0.002 seconds 1488 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4751049 5.3644853 5.7481359 Created 1494 atoms using lattice units in orthogonal box = (0.0000000 -55.433015 0.0000000) to (33.945650 55.433015 8.6222038) create_atoms CPU = 0.002 seconds 1494 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXkQ62Lo/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 = 10 31 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 6 atoms, new total = 2976 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 = 10 31 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) = 8.612 | 8.612 | 8.612 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13099.275 0 -13099.275 4856.0261 98 0 -13201.57 0 -13201.57 6122.7208 Loop time of 4.20239 on 1 procs for 98 steps with 2976 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 = -13099.2754980347 -13201.561364639 -13201.5698763547 Force two-norm initial, final = 44.494638 0.29440781 Force max component initial, final = 4.9477075 0.017458869 Final line search alpha, max atom move = 1.0000000 0.017458869 Iterations, force evaluations = 98 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1521 | 4.1521 | 4.1521 | 0.0 | 98.80 Neigh | 0.011378 | 0.011378 | 0.011378 | 0.0 | 0.27 Comm | 0.017571 | 0.017571 | 0.017571 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02134 | | | 0.51 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9728.00 ave 9728 max 9728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208056.0 ave 208056 max 208056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208056 Ave neighs/atom = 69.911290 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 : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.612 | 8.612 | 8.612 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -13201.57 0 -13201.57 6122.7208 32448.97 102 0 -13201.876 0 -13201.876 -21.365453 32560.646 Loop time of 0.154078 on 1 procs for 4 steps with 2976 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 = -13201.5698763547 -13201.8743382639 -13201.8755245221 Force two-norm initial, final = 231.54972 2.8276585 Force max component initial, final = 178.16681 2.6395756 Final line search alpha, max atom move = 6.5061666e-05 0.00017173518 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15071 | 0.15071 | 0.15071 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050314 | 0.00050314 | 0.00050314 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002867 | | | 1.86 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9533.00 ave 9533 max 9533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207762.0 ave 207762 max 207762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207762 Ave neighs/atom = 69.812500 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 = 10 32 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) = 8.242 | 8.242 | 8.242 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13201.876 0 -13201.876 -21.365453 Loop time of 1.757e-06 on 1 procs for 0 steps with 2976 atoms 170.7% 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 | | 1.757e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9557.00 ave 9557 max 9557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207696.0 ave 207696 max 207696 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 = 207696 Ave neighs/atom = 69.790323 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) = 8.242 | 8.242 | 8.242 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 -13201.876 -13201.876 33.990015 111.15537 8.6180939 -21.365453 -21.365453 -130.05249 28.101496 37.854635 2.2110603 900.19372 Loop time of 2.057e-06 on 1 procs for 0 steps with 2976 atoms 243.1% 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 | | 2.057e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9557.00 ave 9557 max 9557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207696.0 ave 207696 max 207696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415392.0 ave 415392 max 415392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415392 Ave neighs/atom = 139.58065 Neighbor list builds = 0 Dangerous builds = 0 2976 -13201.8755245221 eV 2.21106030812899 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04