LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 5.08875 5.08875 5.08875 Created orthogonal box = (0 0 0) to (5.08875 5.08875 5.08875) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (5.08875 5.08875 5.08875) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. 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_474015477315_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: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 2 2 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.583 | 7.583 | 7.583 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 5.08875 0 5.08875 0 5.08875 -2.3488918 -26615.887 -26615.887 -26615.887 -26615.887 -26615.887 -6.7492769e-13 -1.3498554e-12 -1.3498554e-12 Loop time of 8.59e-06 on 1 procs for 0 steps with 2 atoms 221.2% 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 | | 8.59e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26 Ave neighs/atom = 13 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.17444590080797 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.747785 4.747785 4.747785 Created orthogonal box = (0 0 0) to (4.747785 4.747785 4.747785) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.747785 4.747785 4.747785) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 2 2 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.583 | 7.583 | 7.583 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.747785 0 4.747785 0 4.747785 -4.8121625 -194016.11 -194016.11 -194016.11 -194016.11 -194016.11 0 0 0 Loop time of 5.984e-06 on 1 procs for 0 steps with 2 atoms 100.3% 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 | | 5.984e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50 ave 50 max 50 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50 Ave neighs/atom = 25 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.40608125048029 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.536468 4.536468 4.536468 Created orthogonal box = (0 0 0) to (4.536468 4.536468 4.536468) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.536468 4.536468 4.536468) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 2 2 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.583 | 7.583 | 7.583 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.536468 0 4.536468 0 4.536468 -6.0642217 -105151.64 -105151.64 -105151.64 -105151.64 -105151.64 3.8106322e-12 7.6212643e-12 7.6212643e-12 Loop time of 6.845e-06 on 1 procs for 0 steps with 2 atoms 131.5% 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 | | 6.845e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.03211086449341 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.382936 4.382936 4.382936 Created orthogonal box = (0 0 0) to (4.382936 4.382936 4.382936) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.382936 4.382936 4.382936) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 2 2 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.583 | 7.583 | 7.583 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.382936 0 4.382936 0 4.382936 -6.6188157 -96529.402 -96529.402 -96529.402 -96529.402 -96529.402 0 0 0 Loop time of 6.745e-06 on 1 procs for 0 steps with 2 atoms 118.6% 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 | | 6.745e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.30940785791897 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.262278 4.262278 4.262278 Created orthogonal box = (0 0 0) to (4.262278 4.262278 4.262278) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.262278 4.262278 4.262278) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 2 2 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.583 | 7.583 | 7.583 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.262278 0 4.262278 0 4.262278 -7.1026424 -138714.56 -138714.56 -138714.56 -138714.56 -138714.56 -1.4357383e-13 7.1786915e-13 1.5793121e-12 Loop time of 6.596e-06 on 1 procs for 0 steps with 2 atoms 106.1% 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 | | 6.596e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.55132118548309 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.162869 4.162869 4.162869 Created orthogonal box = (0 0 0) to (4.162869 4.162869 4.162869) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.162869 4.162869 4.162869) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 2 2 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.583 | 7.583 | 7.583 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.162869 0 4.162869 0 4.162869 -7.6086709 -166453.21 -166453.21 -166453.21 -166453.21 -166453.21 -3.08214e-12 -1.54107e-11 -1.4177844e-11 Loop time of 6.074e-06 on 1 procs for 0 steps with 2 atoms 197.6% 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 | | 6.074e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.80433544006996 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.078334 4.078334 4.078334 Created orthogonal box = (0 0 0) to (4.078334 4.078334 4.078334) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.078334 4.078334 4.078334) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.078334 0 4.078334 0 4.078334 -8.0729787 -174133.96 -174133.96 -174133.96 -174133.96 -174133.96 6.5555967e-13 1.1144514e-11 9.833395e-12 Loop time of 8.27e-06 on 1 procs for 0 steps with 2 atoms 568.3% 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 | | 8.27e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.03648934614329 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.004796 4.004796 4.004796 Created orthogonal box = (0 0 0) to (4.004796 4.004796 4.004796) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (4.004796 4.004796 4.004796) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.004796 0 4.004796 0 4.004796 -8.452629 -161132.85 -161132.85 -161132.85 -161132.85 -161132.85 -2.5962749e-11 -2.5270409e-11 -2.5962749e-11 Loop time of 6.205e-06 on 1 procs for 0 steps with 2 atoms 225.6% 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 | | 6.205e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.22631450691642 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.93972 3.93972 3.93972 Created orthogonal box = (0 0 0) to (3.93972 3.93972 3.93972) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.93972 3.93972 3.93972) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.93972 0 3.93972 0 3.93972 -8.7446808 -142023.78 -142023.78 -142023.78 -142023.78 -142023.78 -3.3452021e-11 -3.0543149e-11 -3.1270367e-11 Loop time of 6.355e-06 on 1 procs for 0 steps with 2 atoms 94.4% 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 | | 6.355e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.37234040742613 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.881358 3.881358 3.881358 Created orthogonal box = (0 0 0) to (3.881358 3.881358 3.881358) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.881358 3.881358 3.881358) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.881358 0 3.881358 0 3.881358 -8.9695724 -129330.14 -129330.14 -129330.14 -129330.14 -129330.14 1.4830101e-11 -7.6051799e-13 -3.8025899e-13 Loop time of 6.355e-06 on 1 procs for 0 steps with 2 atoms 204.6% 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 | | 6.355e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.48478618694173 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.828454 3.828454 3.828454 Created orthogonal box = (0 0 0) to (3.828454 3.828454 3.828454) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.828454 3.828454 3.828454) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.828454 0 3.828454 0 3.828454 -9.1580815 -127882.09 -127882.09 -127882.09 -127882.09 -127882.09 -6.7361108e-12 -4.9034924e-12 -6.3893992e-12 Loop time of 6.335e-06 on 1 procs for 0 steps with 2 atoms 268.4% 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 | | 6.335e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.57904074677202 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.780073 3.780073 3.780073 Created orthogonal box = (0 0 0) to (3.780073 3.780073 3.780073) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.780073 3.780073 3.780073) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.780073 0 3.780073 0 3.780073 -9.327462 -131102.84 -131102.84 -131102.84 -131102.84 -131102.84 1.6877725e-11 4.52817e-12 3.4990405e-12 Loop time of 6.225e-06 on 1 procs for 0 steps with 2 atoms 96.4% 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 | | 6.225e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.66373098668756 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.735502 3.735502 3.735502 Created orthogonal box = (0 0 0) to (3.735502 3.735502 3.735502) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.735502 3.735502 3.735502) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.735502 0 3.735502 0 3.735502 -9.4850052 -137197.97 -137197.97 -137197.97 -137197.97 -137197.97 1.5502917e-11 4.6655382e-12 3.3858477e-12 Loop time of 6.085e-06 on 1 procs for 0 steps with 2 atoms 115.0% 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 | | 6.085e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88 ave 88 max 88 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88 Ave neighs/atom = 44 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.74250257698376 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.694186 3.694186 3.694186 Created orthogonal box = (0 0 0) to (3.694186 3.694186 3.694186) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.694186 3.694186 3.694186) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.694186 0 3.694186 0 3.694186 -9.6476456 -167481.43 -167481.43 -167481.43 -167481.43 -167481.43 -1.9846633e-12 -7.9386532e-12 -1.0584871e-11 Loop time of 6.455e-06 on 1 procs for 0 steps with 2 atoms 0.0% 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 | | 6.455e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88 ave 88 max 88 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88 Ave neighs/atom = 44 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.82382278242368 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.65568 3.65568 3.65568 Created orthogonal box = (0 0 0) to (3.65568 3.65568 3.65568) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.65568 3.65568 3.65568) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.65568 0 3.65568 0 3.65568 -9.8214569 -187795.23 -187795.23 -187795.23 -187795.23 -187795.23 -7.2819227e-12 -8.192163e-12 -7.2819227e-12 Loop time of 6.655e-06 on 1 procs for 0 steps with 2 atoms 210.4% 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 | | 6.655e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.91072845120168 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.619627 3.619627 3.619627 Created orthogonal box = (0 0 0) to (3.619627 3.619627 3.619627) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.619627 3.619627 3.619627) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.619627 0 3.619627 0 3.619627 -9.9944927 -198265.12 -198265.12 -198265.12 -198265.12 -198265.12 1.8754226e-12 -1.8754226e-11 -1.8754226e-12 Loop time of 5.964e-06 on 1 procs for 0 steps with 2 atoms 100.6% 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 | | 5.964e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.99724636393306 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.585733 3.585733 3.585733 Created orthogonal box = (0 0 0) to (3.585733 3.585733 3.585733) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.585733 3.585733 3.585733) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.585733 0 3.585733 0 3.585733 -10.158859 -199089.08 -199089.08 -199089.08 -199089.08 -199089.08 -1.9291089e-12 -1.9291089e-12 -5.7873267e-12 Loop time of 6.124e-06 on 1 procs for 0 steps with 2 atoms 98.0% 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 | | 6.124e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.07942941713065 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.553753 3.553753 3.553753 Created orthogonal box = (0 0 0) to (3.553753 3.553753 3.553753) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.553753 3.553753 3.553753) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.553753 0 3.553753 0 3.553753 -10.309484 -195411.89 -195411.89 -195411.89 -195411.89 -195411.89 1.0403709e-11 -1.9816588e-11 -3.3688199e-11 Loop time of 6.325e-06 on 1 procs for 0 steps with 2 atoms 110.7% 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 | | 6.325e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.1547417524929 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.523484 3.523484 3.523484 Created orthogonal box = (0 0 0) to (3.523484 3.523484 3.523484) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.523484 3.523484 3.523484) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.523484 0 3.523484 0 3.523484 -10.444034 -181775.09 -181775.09 -181775.09 -181775.09 -181775.09 3.0497549e-12 8.1326798e-12 1.016585e-12 Loop time of 5.873e-06 on 1 procs for 0 steps with 2 atoms 119.2% 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 | | 5.873e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.2220172206737 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.494751 3.494751 3.494751 Created orthogonal box = (0 0 0) to (3.494751 3.494751 3.494751) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.494751 3.494751 3.494751) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.494751 0 3.494751 0 3.494751 -10.557412 -158914.39 -158914.39 -158914.39 -158914.39 -158914.39 1.4586125e-11 1.4586125e-11 2.1879187e-11 Loop time of 5.984e-06 on 1 procs for 0 steps with 2 atoms 200.5% 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 | | 5.984e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.27870585853315 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.467405 3.467405 3.467405 Created orthogonal box = (0 0 0) to (3.467405 3.467405 3.467405) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.467405 3.467405 3.467405) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.467405 0 3.467405 0 3.467405 -10.646876 -127898.33 -127898.33 -127898.33 -127898.33 -127898.33 2.6667782e-12 -6.4002676e-12 -4.8002007e-12 Loop time of 6.304e-06 on 1 procs for 0 steps with 2 atoms 111.0% 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 | | 6.304e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.32343791693895 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.44132 3.44132 3.44132 Created orthogonal box = (0 0 0) to (3.44132 3.44132 3.44132) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.44132 3.44132 3.44132) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.44132 0 3.44132 0 3.44132 -10.710917 -90500.849 -90500.849 -90500.849 -90500.849 -90500.849 1.7731227e-11 -1.3093829e-11 3.2734573e-12 Loop time of 6.104e-06 on 1 procs for 0 steps with 2 atoms 114.7% 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 | | 6.104e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.35545851537455 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.416384 3.416384 3.416384 Created orthogonal box = (0 0 0) to (3.416384 3.416384 3.416384) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.416384 3.416384 3.416384) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.416384 0 3.416384 0 3.416384 -10.749174 -47602.991 -47602.991 -47602.991 -47602.991 -47602.991 3.7220468e-11 9.0611627e-12 2.0352765e-11 Loop time of 6.395e-06 on 1 procs for 0 steps with 2 atoms 109.5% 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 | | 6.395e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.37458677060435 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.3925 3.3925 3.3925 Created orthogonal box = (0 0 0) to (3.3925 3.3925 3.3925) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.3925 3.3925 3.3925) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.3925 0 3.3925 0 3.3925 -10.761809 8.0113036 8.0113036 8.0113036 8.0113036 8.0113036 -3.7015565e-12 7.9725833e-12 7.9725833e-12 Loop time of 6.405e-06 on 1 procs for 0 steps with 2 atoms 187.4% 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 | | 6.405e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.3809045276332 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.368354 3.368354 3.368354 Created orthogonal box = (0 0 0) to (3.368354 3.368354 3.368354) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.368354 3.368354 3.368354) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.368354 0 3.368354 0 3.368354 -10.748382 52485.866 52485.866 52485.866 52485.866 52485.866 5.8180496e-12 -1.6872344e-11 2.3272198e-12 Loop time of 6.314e-06 on 1 procs for 0 steps with 2 atoms 110.9% 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 | | 6.314e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.374191087649 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.343472 3.343472 3.343472 Created orthogonal box = (0 0 0) to (3.343472 3.343472 3.343472) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.343472 3.343472 3.343472) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.343472 0 3.343472 0 3.343472 -10.706371 107880.95 107880.95 107880.95 107880.95 107880.95 -3.5693471e-12 -3.5693471e-12 -9.5182588e-12 Loop time of 6.265e-06 on 1 procs for 0 steps with 2 atoms 95.8% 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 | | 6.265e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.35318562328205 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.317806 3.317806 3.317806 Created orthogonal box = (0 0 0) to (3.317806 3.317806 3.317806) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.317806 3.317806 3.317806) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.317806 0 3.317806 0 3.317806 -10.6336 165183.92 165183.92 165183.92 165183.92 165183.92 -7.8535741e-11 3.044021e-11 3.4093035e-11 Loop time of 6.305e-06 on 1 procs for 0 steps with 2 atoms 95.2% 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 | | 6.305e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.3167998259131 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.291307 3.291307 3.291307 Created orthogonal box = (0 0 0) to (3.291307 3.291307 3.291307) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.291307 3.291307 3.291307) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.291307 0 3.291307 0 3.291307 -10.528216 223889.42 223889.42 223889.42 223889.42 223889.42 -1.102262e-10 -1.5590693e-10 -5.487924e-11 Loop time of 6.224e-06 on 1 procs for 0 steps with 2 atoms 112.5% 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 | | 6.224e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.2641077867532 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.263918 3.263918 3.263918 Created orthogonal box = (0 0 0) to (3.263918 3.263918 3.263918) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.263918 3.263918 3.263918) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.263918 0 3.263918 0 3.263918 -10.38831 284064.17 284064.17 284064.17 284064.17 284064.17 1.3428645e-11 2.9415126e-11 -1.3428645e-10 Loop time of 6.685e-06 on 1 procs for 0 steps with 2 atoms 119.7% 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 | | 6.685e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.19415478506805 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.235578 3.235578 3.235578 Created orthogonal box = (0 0 0) to (3.235578 3.235578 3.235578) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.235578 3.235578 3.235578) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.235578 0 3.235578 0 3.235578 -10.211033 350806.2 350806.2 350806.2 350806.2 350806.2 2.2022545e-10 3.0063563e-10 3.0063563e-10 Loop time of 6.314e-06 on 1 procs for 0 steps with 2 atoms 174.2% 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 | | 6.314e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -5.1055167452725 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.206217 3.206217 3.206217 Created orthogonal box = (0 0 0) to (3.206217 3.206217 3.206217) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.206217 3.206217 3.206217) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.206217 0 3.206217 0 3.206217 -9.9875984 436305.22 436305.22 436305.22 436305.22 436305.22 -2.4285909e-11 -1.025405e-10 -1.0793737e-11 Loop time of 6.085e-06 on 1 procs for 0 steps with 2 atoms 115.0% 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 | | 6.085e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.99379920905076 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.17576 3.17576 3.17576 Created orthogonal box = (0 0 0) to (3.17576 3.17576 3.17576) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.17576 3.17576 3.17576) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.17576 0 3.17576 0 3.17576 -9.7019964 553655.91 553655.91 553655.91 553655.91 553655.91 -5.4842175e-11 -1.3051049e-10 -1.1801481e-10 Loop time of 6.104e-06 on 1 procs for 0 steps with 2 atoms 196.6% 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 | | 6.104e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.85099818412261 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.144121 3.144121 3.144121 Created orthogonal box = (0 0 0) to (3.144121 3.144121 3.144121) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.144121 3.144121 3.144121) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.144121 0 3.144121 0 3.144121 -9.3285293 716267.56 716267.56 716267.56 716267.56 716267.56 -4.292241e-11 -1.7168964e-11 -2.0030458e-11 Loop time of 6.295e-06 on 1 procs for 0 steps with 2 atoms 0.0% 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 | | 6.295e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.66426465596611 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.111205 3.111205 3.111205 Created orthogonal box = (0 0 0) to (3.111205 3.111205 3.111205) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.111205 3.111205 3.111205) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.111205 0 3.111205 0 3.111205 -8.8352268 929570.72 929570.72 929570.72 929570.72 929570.72 -4.1345928e-11 7.9738575e-11 1.4175747e-10 Loop time of 6.465e-06 on 1 procs for 0 steps with 2 atoms 108.3% 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 | | 6.465e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.41761338252404 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.076906 3.076906 3.076906 Created orthogonal box = (0 0 0) to (3.076906 3.076906 3.076906) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.076906 3.076906 3.076906) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.076906 0 3.076906 0 3.076906 -8.1804337 1212994.9 1212994.9 1212994.9 1212994.9 1212994.9 6.2398719e-10 4.8239744e-10 4.3049392e-10 Loop time of 6.495e-06 on 1 procs for 0 steps with 2 atoms 107.8% 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 | | 6.495e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.09021682912388 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.0411 3.0411 3.0411 Created orthogonal box = (0 0 0) to (3.0411 3.0411 3.0411) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.0411 3.0411 3.0411) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.0411 0 3.0411 0 3.0411 -7.2941811 1644488.1 1644488.1 1644488.1 1644488.1 1644488.1 6.16642e-11 4.1109466e-11 -5.0596266e-11 Loop time of 6.084e-06 on 1 procs for 0 steps with 2 atoms 98.6% 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 | | 6.084e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.64709054152912 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.00365 3.00365 3.00365 Created orthogonal box = (0 0 0) to (3.00365 3.00365 3.00365) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (3.00365 3.00365 3.00365) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.00365 0 3.00365 0 3.00365 -6.0539894 2230185.7 2230185.7 2230185.7 2230185.7 2230185.7 3.0194681e-10 -1.3128122e-11 3.2820305e-12 Loop time of 6.195e-06 on 1 procs for 0 steps with 2 atoms 96.9% 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 | | 6.195e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.02699467585526 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.964398 2.964398 2.964398 Created orthogonal box = (0 0 0) to (2.964398 2.964398 2.964398) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.964398 2.964398 2.964398) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.964398 0 2.964398 0 2.964398 -4.4582868 2539663.7 2539663.7 2539663.7 2539663.7 2539663.7 -1.0797211e-10 -4.0286827e-10 -5.0358534e-10 Loop time of 6.625e-06 on 1 procs for 0 steps with 2 atoms 105.7% 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 | | 6.625e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.22914341391775 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.923162 2.923162 2.923162 Created orthogonal box = (0 0 0) to (2.923162 2.923162 2.923162) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.923162 2.923162 2.923162) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.923162 0 2.923162 0 2.923162 -2.7883304 2663454.2 2663454.2 2663454.2 2663454.2 2663454.2 1.6495925e-10 1.304096e-10 1.2996452e-10 Loop time of 6.054e-06 on 1 procs for 0 steps with 2 atoms 99.1% 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 | | 6.054e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.39416518754245 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.879729 2.879729 2.879729 Created orthogonal box = (0 0 0) to (2.879729 2.879729 2.879729) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.879729 2.879729 2.879729) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.879729 0 2.879729 0 2.879729 -1.4649937 1199875.8 1199875.8 1199875.8 1199875.8 1199875.8 -1.6945217e-10 -3.4449067e-10 -2.532472e-10 Loop time of 6.575e-06 on 1 procs for 0 steps with 2 atoms 197.7% 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 | | 6.575e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180 ave 180 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180 Ave neighs/atom = 90 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.7324968734144 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.833853 2.833853 2.833853 Created orthogonal box = (0 0 0) to (2.833853 2.833853 2.833853) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.833853 2.833853 2.833853) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.833853 0 2.833853 0 2.833853 -0.6185475 1181677.5 1181677.5 1181677.5 1181677.5 1181677.5 1.756174e-10 1.7928118e-10 3.3169462e-10 Loop time of 6.054e-06 on 1 procs for 0 steps with 2 atoms 214.7% 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 | | 6.054e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180 ave 180 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180 Ave neighs/atom = 90 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.309273751962921 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.785242 2.785242 2.785242 Created orthogonal box = (0 0 0) to (2.785242 2.785242 2.785242) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.785242 2.785242 2.785242) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.785242 0 2.785242 0 2.785242 0.1733169 1033678.9 1033678.9 1033678.9 1033678.9 1033678.9 5.4025786e-11 6.1743756e-11 2.9019565e-10 Loop time of 6.345e-06 on 1 procs for 0 steps with 2 atoms 110.3% 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 | | 6.345e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180 ave 180 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180 Ave neighs/atom = 90 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.0866584489619795 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.73355 2.73355 2.73355 Created orthogonal box = (0 0 0) to (2.73355 2.73355 2.73355) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.73355 2.73355 2.73355) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.73355 0 2.73355 0 2.73355 0.90893943 1020879.1 1020879.1 1020879.1 1020879.1 1020879.1 4.898488e-12 -1.5784017e-10 -2.9826349e-10 Loop time of 6.274e-06 on 1 procs for 0 steps with 2 atoms 0.0% 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 | | 6.274e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228 Ave neighs/atom = 114 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.454469713977606 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.678359 2.678359 2.678359 Created orthogonal box = (0 0 0) to (2.678359 2.678359 2.678359) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.678359 2.678359 2.678359) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.662 | 7.662 | 7.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.678359 0 2.678359 0 2.678359 1.8834907 1690431.1 1690431.1 1690431.1 1690431.1 1690431.1 7.2877323e-10 2.4302085e-11 -6.2953972e-10 Loop time of 6.115e-06 on 1 procs for 0 steps with 2 atoms 114.5% 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 | | 6.115e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258 Ave neighs/atom = 129 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.941745352248615 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.619162 2.619162 2.619162 Created orthogonal box = (0 0 0) to (2.619162 2.619162 2.619162) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.619162 2.619162 2.619162) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.662 | 7.662 | 7.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.619162 0 2.619162 0 2.619162 3.7332505 3222964.2 3222964.2 3222964.2 3222964.2 3222964.2 -1.4973692e-10 -1.9057426e-10 -4.8509811e-10 Loop time of 6.375e-06 on 1 procs for 0 steps with 2 atoms 188.2% 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 | | 6.375e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258 Ave neighs/atom = 129 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.86662524045161 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.555329 2.555329 2.555329 Created orthogonal box = (0 0 0) to (2.555329 2.555329 2.555329) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.555329 2.555329 2.555329) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.662 | 7.662 | 7.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.555329 0 2.555329 0 2.555329 7.2310942 5607823.7 5607823.7 5607823.7 5607823.7 5607823.7 6.3963374e-10 1.4924787e-10 8.5284499e-11 Loop time of 6.064e-06 on 1 procs for 0 steps with 2 atoms 98.9% 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 | | 6.064e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282 ave 282 max 282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282 Ave neighs/atom = 141 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 3.61554710624709 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.486075 2.486075 2.486075 Created orthogonal box = (0 0 0) to (2.486075 2.486075 2.486075) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.486075 2.486075 2.486075) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.662 | 7.662 | 7.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.486075 0 2.486075 0 2.486075 12.96913 8366164.5 8366164.5 8366164.5 8366164.5 8366164.5 1.4542999e-10 1.2307284e-09 2.2805738e-09 Loop time of 6.024e-06 on 1 procs for 0 steps with 2 atoms 116.2% 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 | | 6.024e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 153 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 6.4845651678665 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.410391 2.410391 2.410391 Created orthogonal box = (0 0 0) to (2.410391 2.410391 2.410391) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.410391 2.410391 2.410391) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.662 | 7.662 | 7.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.410391 0 2.410391 0 2.410391 21.574092 12077002 12077002 12077002 12077002 12077002 5.6204537e-10 -4.089912e-09 -3.0547324e-09 Loop time of 6.194e-06 on 1 procs for 0 steps with 2 atoms 145.3% 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 | | 6.194e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330 ave 330 max 330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330 Ave neighs/atom = 165 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 10.7870458224425 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.326959 2.326959 2.326959 Created orthogonal box = (0 0 0) to (2.326959 2.326959 2.326959) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.326959 2.326959 2.326959) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.673 | 7.673 | 7.673 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.326959 0 2.326959 0 2.326959 36.444144 26589135 26589135 26589135 26589135 26589135 1.0588042e-10 -5.2904917e-09 -1.032687e-08 Loop time of 6.365e-06 on 1 procs for 0 steps with 2 atoms 110.0% 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 | | 6.365e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338 ave 338 max 338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338 Ave neighs/atom = 169 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 18.2220720369419 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.234012 2.234012 2.234012 Created orthogonal box = (0 0 0) to (2.234012 2.234012 2.234012) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.234012 2.234012 2.234012) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.673 | 7.673 | 7.673 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.234012 0 2.234012 0 2.234012 76.550627 61165838 61165838 61165838 61165838 61165838 3.1787942e-09 -9.370862e-09 3.3762225e-09 Loop time of 6.244e-06 on 1 procs for 0 steps with 2 atoms 96.1% 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 | | 6.244e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410 Ave neighs/atom = 205 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 38.2753132582993 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.129096 2.129096 2.129096 Created orthogonal box = (0 0 0) to (2.129096 2.129096 2.129096) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.129096 2.129096 2.129096) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.673 | 7.673 | 7.673 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.129096 0 2.129096 0 2.129096 165.31736 1.4065181e+08 1.4065181e+08 1.4065181e+08 1.4065181e+08 1.4065181e+08 1.3276802e-08 1.1924471e-08 4.1652713e-09 Loop time of 6.365e-06 on 1 procs for 0 steps with 2 atoms 188.5% 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 | | 6.365e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530 Ave neighs/atom = 265 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 82.658679143894 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.008666 2.008666 2.008666 Created orthogonal box = (0 0 0) to (2.008666 2.008666 2.008666) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.008666 2.008666 2.008666) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.725 | 7.725 | 7.725 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.008666 0 2.008666 0 2.008666 392.34116 3.7472758e+08 3.7472758e+08 3.7472758e+08 3.7472758e+08 3.7472758e+08 2.8129264e-08 -4.6118495e-08 1.1012471e-08 Loop time of 9.642e-06 on 1 procs for 0 steps with 2 atoms 134.8% 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 | | 9.642e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536 Ave neighs/atom = 268 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 196.170578846569 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 1.867324 1.867324 1.867324 Created orthogonal box = (0 0 0) to (1.867324 1.867324 1.867324) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (1.867324 1.867324 1.867324) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.725 | 7.725 | 7.725 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.867324 0 1.867324 0 1.867324 1099.0635 1.2118224e+09 1.2118224e+09 1.2118224e+09 1.2118224e+09 1.2118224e+09 6.1962443e-09 1.4256655e-07 1.9580064e-07 Loop time of 7.517e-06 on 1 procs for 0 steps with 2 atoms 172.9% 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 | | 7.517e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724 ave 724 max 724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724 Ave neighs/atom = 362 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 549.531750710885 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 1.69625 1.69625 1.69625 Created orthogonal box = (0 0 0) to (1.69625 1.69625 1.69625) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (1.69625 1.69625 1.69625) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 8.1954454 ghost atom cutoff = 8.1954454 binsize = 4.0977227, bins = 1 1 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 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:970) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.739 | 7.739 | 7.739 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.69625 0 1.69625 0 1.69625 3735.2537 4.9458839e+09 4.9458839e+09 4.9458839e+09 4.9458839e+09 4.9458839e+09 7.544e-07 3.5375947e-07 8.2774094e-07 Loop time of 7.748e-06 on 1 procs for 0 steps with 2 atoms 232.3% 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 | | 7.748e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 940 ave 940 max 940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940 Ave neighs/atom = 470 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1867.62683446906 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Total wall time: 0:00:05