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 -51.733223 0.0000000) to (18.290456 51.733223 4.9780317) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7419702 5.7481359 4.9780317 Created 432 atoms using lattice units in orthogonal box = (0.0000000 -51.733223 0.0000000) to (18.290456 51.733223 4.9780317) create_atoms CPU = 0.004 seconds 432 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7419702 5.7481359 4.9780317 Created 434 atoms using lattice units in orthogonal box = (0.0000000 -51.733223 0.0000000) to (18.290456 51.733223 4.9780317) create_atoms CPU = 0.003 seconds 434 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXPqzw6s/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 = 6 29 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 4 atoms, new total = 862 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 = 6 29 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) = 7.272 | 7.272 | 7.272 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3780.6792 0 -3780.6792 3521.1451 72 0 -3819.5454 0 -3819.5454 5919.5665 Loop time of 2.30709 on 1 procs for 72 steps with 862 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3780.67921108159 -3819.54195568012 -3819.54535851631 Force two-norm initial, final = 21.672054 0.19839040 Force max component initial, final = 5.2097602 0.038311287 Final line search alpha, max atom move = 1.0000000 0.038311287 Iterations, force evaluations = 72 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2524 | 2.2524 | 2.2524 | 0.0 | 97.63 Neigh | 0.015166 | 0.015166 | 0.015166 | 0.0 | 0.66 Comm | 0.02155 | 0.02155 | 0.02155 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01795 | | | 0.78 Nlocal: 862.000 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6084.00 ave 6084 max 6084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60092.0 ave 60092 max 60092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60092 Ave neighs/atom = 69.712297 Neighbor list builds = 2 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.272 | 7.272 | 7.272 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -3819.5454 0 -3819.5454 5919.5665 9420.6688 76 0 -3819.6513 0 -3819.6513 39.983427 9451.9433 Loop time of 0.113827 on 1 procs for 4 steps with 862 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3819.54535851631 -3819.65072647226 -3819.65125634332 Force two-norm initial, final = 71.115791 0.84904311 Force max component initial, final = 62.880450 0.77986952 Final line search alpha, max atom move = 0.00023012729 0.00017946926 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10875 | 0.10875 | 0.10875 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004022 | | | 3.53 Nlocal: 862.000 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6064.00 ave 6064 max 6064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60054.0 ave 60054 max 60054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60054 Ave neighs/atom = 69.668213 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 = 6 29 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) = 6.903 | 6.903 | 6.903 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3819.6513 0 -3819.6513 39.983427 Loop time of 7.848e-06 on 1 procs for 0 steps with 862 atoms 165.6% 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 | | 7.848e-06 | | |100.00 Nlocal: 862.000 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6068.00 ave 6068 max 6068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60028.0 ave 60028 max 60028 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 = 60028 Ave neighs/atom = 69.638051 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) = 6.903 | 6.903 | 6.903 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 -3819.6513 -3819.6513 18.30622 103.77634 4.975355 39.983427 39.983427 -32.102738 132.58977 19.463247 2.2129408 401.70663 Loop time of 6.876e-06 on 1 procs for 0 steps with 862 atoms 305.4% 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 | | 6.876e-06 | | |100.00 Nlocal: 862.000 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6068.00 ave 6068 max 6068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60028.0 ave 60028 max 60028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120056.0 ave 120056 max 120056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120056 Ave neighs/atom = 139.27610 Neighbor list builds = 0 Dangerous builds = 0 862 -3819.65125634332 eV 2.21294078767307 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02