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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 6.03816 6.03816 6.03816 Created orthogonal box = (0 0 0) to (6.03816 6.03816 6.03816) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (6.03816 6.03816 6.03816) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:98) WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:98) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXjqdRjJ/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 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_198543900691_000#item-citation - pair reaxff command: - fix qeq/reaxff command: 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 = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 27.81 | 27.81 | 27.81 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 8 0 6.03816 0 6.03816 0 6.03816 0.23392825 21211.26 21492.309 21492.309 21492.309 21492.309 4.1132162e-12 -5.4812501e-12 -1.7404093e-12 Loop time of 3.2695e-05 on 1 procs for 0 steps with 8 atoms 79.5% 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 | | 3.27e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2164 ave 2164 max 2164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2164 Ave neighs/atom = 270.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.11637407066377 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 5.633581 5.633581 5.633581 Created orthogonal box = (0 0 0) to (5.633581 5.633581 5.633581) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (5.633581 5.633581 5.633581) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:98) WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:98) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXu3PQFF/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 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 = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 35.46 | 35.46 | 35.46 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 8 0 5.633581 0 5.633581 0 5.633581 0.95234053 30728.993 31136.152 31136.152 31136.152 31136.152 8.479893e-12 1.6511956e-11 2.0690819e-11 Loop time of 9.733e-06 on 1 procs for 0 steps with 8 atoms 143.8% 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 | | 9.733e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2596 Ave neighs/atom = 324.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.206175606023495 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 5.382839 5.382839 5.382839 Created orthogonal box = (0 0 0) to (5.382839 5.382839 5.382839) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (5.382839 5.382839 5.382839) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:98) WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:98) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXCGwzQI/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 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 = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 35.46 | 35.46 | 35.46 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 8 0 5.382839 0 5.382839 0 5.382839 1.2684258 3382.312 3427.1277 3427.1277 3427.1277 3427.1277 -8.7010517e-11 -9.1861024e-11 -9.279637e-11 Loop time of 7.136e-06 on 1 procs for 0 steps with 8 atoms 322.3% 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 | | 7.136e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2820 ave 2820 max 2820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2820 Ave neighs/atom = 352.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.245686266049823 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 5.200662 5.200662 5.200662 Created orthogonal box = (0 0 0) to (5.200662 5.200662 5.200662) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (5.200662 5.200662 5.200662) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:98) WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:98) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXVwpr9I/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 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 = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 44.49 | 44.49 | 44.49 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 8 0 5.200662 0 5.200662 0 5.200662 1.0104393 -66830.602 -67716.108 -67716.108 -67716.108 -67716.108 -1.3563776e-10 -6.3587531e-11 -5.928858e-11 Loop time of 6.716e-06 on 1 procs for 0 steps with 8 atoms 312.7% 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 | | 6.716e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3300 Ave neighs/atom = 412.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.213437952705822 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 5.057492 5.057492 5.057492 Created orthogonal box = (0 0 0) to (5.057492 5.057492 5.057492) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (5.057492 5.057492 5.057492) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:98) WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:98) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXYf8nJJ/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 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 = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 44.49 | 44.49 | 44.49 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 8 0 5.057492 0 5.057492 0 5.057492 0.21087495 -164097 -166271.28 -166271.28 -166271.28 -166271.28 -3.6237673e-11 -4.2230786e-11 5.7189082e-12 Loop time of 1.0945e-05 on 1 procs for 0 steps with 8 atoms 191.9% 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 | | 1.095e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3492 Ave neighs/atom = 436.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.113492408222279 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.939537 4.939537 4.939537 Created orthogonal box = (0 0 0) to (4.939537 4.939537 4.939537) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.939537 4.939537 4.939537) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:98) WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:98) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXcgWlHF/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 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 = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 44.49 | 44.49 | 44.49 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 8 0 4.939537 0 4.939537 0 4.939537 -0.98927863 -268927.11 -272490.39 -272490.39 -272490.39 -272490.39 -1.1402343e-10 -7.0644471e-12 -5.2397262e-11 Loop time of 7.487e-06 on 1 procs for 0 steps with 8 atoms 253.8% 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 | | 7.487e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3684 ave 3684 max 3684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3684 Ave neighs/atom = 460.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0365267888644411 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.83923 4.83923 4.83923 Created orthogonal box = (0 0 0) to (4.83923 4.83923 4.83923) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.83923 4.83923 4.83923) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:98) WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:98) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXFEyz7J/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 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 = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 44.49 | 44.49 | 44.49 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 8 0 4.83923 0 4.83923 0 4.83923 -2.4335294 -367171.53 -372036.55 -372036.55 -372036.55 -372036.55 -3.5296702e-10 -4.0328401e-10 -2.497023e-10 Loop time of 1.716e-05 on 1 procs for 0 steps with 8 atoms 180.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.716e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3876 ave 3876 max 3876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3876 Ave neighs/atom = 484.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.217058132995437 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.751972 4.751972 4.751972 Created orthogonal box = (0 0 0) to (4.751972 4.751972 4.751972) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.751972 4.751972 4.751972) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:98) WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:98) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXZJ8AII/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 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 = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 55.06 | 55.06 | 55.06 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 8 0 4.751972 0 4.751972 0 4.751972 -4.033831 -458016.21 -464084.93 -464084.93 -464084.93 -464084.93 -1.0452687e-10 1.7052227e-11 -8.7552107e-11 Loop time of 8.54e-06 on 1 procs for 0 steps with 8 atoms 245.9% 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 | | 8.54e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4164 ave 4164 max 4164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4164 Ave neighs/atom = 520.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.417095836477484 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.674755 4.674755 4.674755 Created orthogonal box = (0 0 0) to (4.674755 4.674755 4.674755) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.674755 4.674755 4.674755) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:98) WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:98) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXRJ5bTH/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 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 = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 55.06 | 55.06 | 55.06 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 8 0 4.674755 0 4.674755 0 4.674755 -5.6414265 -528925.15 -535933.41 -535933.41 -535933.41 -535933.41 5.0414186e-11 -7.7476761e-11 2.1478009e-11 Loop time of 1.2178e-05 on 1 procs for 0 steps with 8 atoms 180.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.218e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4740 Ave neighs/atom = 592.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.618045270886809 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.605505 4.605505 4.605505 Created orthogonal box = (0 0 0) to (4.605505 4.605505 4.605505) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.605505 4.605505 4.605505) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:98) WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:98) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXcIQAYH/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 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 = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 55.06 | 55.06 | 55.06 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 8 0 4.605505 0 4.605505 0 4.605505 -7.218142 -584680.26 -592427.28 -592427.28 -592427.28 -592427.28 -2.5164833e-10 3.1794441e-11 6.4439217e-11 Loop time of 9.442e-06 on 1 procs for 0 steps with 8 atoms 201.2% 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 | | 9.442e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5028 ave 5028 max 5028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5028 Ave neighs/atom = 628.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.815134712428044 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.54273 4.54273 4.54273 Created orthogonal box = (0 0 0) to (4.54273 4.54273 4.54273) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.54273 4.54273 4.54273) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXglUbWF/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 55.06 | 55.06 | 55.06 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 WARNING: Too many warnings: 110 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 4.54273 0 4.54273 0 4.54273 -8.7301997 -628142.81 -636465.7 -636465.7 -636465.7 -636465.7 2.8727336e-10 1.1829889e-11 8.1248044e-11 Loop time of 8.69e-06 on 1 procs for 0 steps with 8 atoms 218.6% 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 | | 8.69e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5028 ave 5028 max 5028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5028 Ave neighs/atom = 628.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.0041419187409 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.485323 4.485323 4.485323 Created orthogonal box = (0 0 0) to (4.485323 4.485323 4.485323) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.485323 4.485323 4.485323) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXzjsg3G/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 55.06 | 55.06 | 55.06 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 WARNING: Too many warnings: 120 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 4.485323 0 4.485323 0 4.485323 -10.166272 -665962.16 -674786.15 -674786.15 -674786.15 -674786.15 4.2473239e-11 1.0625067e-11 4.3030254e-11 Loop time of 7.608e-06 on 1 procs for 0 steps with 8 atoms 170.9% 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 | | 7.608e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5028 ave 5028 max 5028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5028 Ave neighs/atom = 628.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.18365097870355 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.432436 4.432436 4.432436 Created orthogonal box = (0 0 0) to (4.432436 4.432436 4.432436) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.432436 4.432436 4.432436) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXQUgnLJ/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 55.06 | 55.06 | 55.06 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 WARNING: Too many warnings: 130 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 4.432436 0 4.432436 0 4.432436 -11.520257 -687704.04 -696816.12 -696816.12 -696816.12 -696816.12 -4.803515e-11 -4.1147826e-11 -9.4575357e-11 Loop time of 6.264e-06 on 1 procs for 0 steps with 8 atoms 127.7% 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 | | 6.264e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5220 ave 5220 max 5220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5220 Ave neighs/atom = 652.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.35289913059888 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.383411 4.383411 4.383411 Created orthogonal box = (0 0 0) to (4.383411 4.383411 4.383411) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.383411 4.383411 4.383411) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXjjym0G/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 55.06 | 55.06 | 55.06 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 WARNING: Too many warnings: 140 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 4.383411 0 4.383411 0 4.383411 -12.771597 -697313.68 -706553.09 -706553.09 -706553.09 -706553.09 -9.3944201e-12 -5.4031635e-11 -2.3382626e-11 Loop time of 6.435e-06 on 1 procs for 0 steps with 8 atoms 233.1% 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 | | 6.435e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5220 ave 5220 max 5220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5220 Ave neighs/atom = 652.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.509316583067 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.337722 4.337722 4.337722 Created orthogonal box = (0 0 0) to (4.337722 4.337722 4.337722) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.337722 4.337722 4.337722) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXWbuMLF/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 68.12 | 68.12 | 68.12 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 WARNING: Too many warnings: 150 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 4.337722 0 4.337722 0 4.337722 -13.929245 -707018.06 -716386.05 -716386.05 -716386.05 -716386.05 2.1554759e-10 5.8624581e-11 2.5008177e-11 Loop time of 1.0194e-05 on 1 procs for 0 steps with 8 atoms 157.0% 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 | | 1.019e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5604 ave 5604 max 5604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5604 Ave neighs/atom = 700.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.65402253719814 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.294942 4.294942 4.294942 Created orthogonal box = (0 0 0) to (4.294942 4.294942 4.294942) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.294942 4.294942 4.294942) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX2VHyjK/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 68.12 | 68.12 | 68.12 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 WARNING: Too many warnings: 160 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 4.294942 0 4.294942 0 4.294942 -15.001915 -710172.75 -719582.54 -719582.54 -719582.54 -719582.54 4.3620183e-11 1.9444292e-10 1.1764929e-10 Loop time of 6.455e-06 on 1 procs for 0 steps with 8 atoms 185.9% 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 | | 6.455e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5796 ave 5796 max 5796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5796 Ave neighs/atom = 724.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.78810634759139 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.254724 4.254724 4.254724 Created orthogonal box = (0 0 0) to (4.254724 4.254724 4.254724) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.254724 4.254724 4.254724) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX7XjhTF/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 68.12 | 68.12 | 68.12 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 WARNING: Too many warnings: 170 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 4.254724 0 4.254724 0 4.254724 -15.988239 -702358.46 -711664.71 -711664.71 -711664.71 -711664.71 2.9929599e-10 2.1644728e-11 1.1934274e-10 Loop time of 6.375e-06 on 1 procs for 0 steps with 8 atoms 298.0% 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 | | 6.375e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5796 ave 5796 max 5796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5796 Ave neighs/atom = 724.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.91139680300094 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.216778 4.216778 4.216778 Created orthogonal box = (0 0 0) to (4.216778 4.216778 4.216778) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.216778 4.216778 4.216778) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXlQrHgK/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 68.12 | 68.12 | 68.12 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 WARNING: Too many warnings: 180 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 4.216778 0 4.216778 0 4.216778 -16.883493 -681157.81 -690183.15 -690183.15 -690183.15 -690183.15 -6.242419e-11 1.0779853e-10 1.2223969e-10 Loop time of 6.505e-06 on 1 procs for 0 steps with 8 atoms 230.6% 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 | | 6.505e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5892 ave 5892 max 5892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5892 Ave neighs/atom = 736.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.02330353443632 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.180861 4.180861 4.180861 Created orthogonal box = (0 0 0) to (4.180861 4.180861 4.180861) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.180861 4.180861 4.180861) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXl4cogK/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 68.88 | 68.88 | 68.88 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 WARNING: Too many warnings: 190 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 4.180861 0 4.180861 0 4.180861 -17.681824 -644792.63 -653336.13 -653336.13 -653336.13 -653336.13 2.3944053e-11 -9.0777128e-12 4.7978094e-11 Loop time of 6.505e-06 on 1 procs for 0 steps with 8 atoms 246.0% 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 | | 6.505e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6372 ave 6372 max 6372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6372 Ave neighs/atom = 796.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.12309497195012 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.146768 4.146768 4.146768 Created orthogonal box = (0 0 0) to (4.146768 4.146768 4.146768) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.146768 4.146768 4.146768) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXBakzTG/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 68.88 | 68.88 | 68.88 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 WARNING: Too many warnings: 200 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 4.146768 0 4.146768 0 4.146768 -18.377404 -592485.45 -600335.88 -600335.88 -600335.88 -600335.88 2.4167485e-10 3.3133065e-10 3.9177398e-10 Loop time of 6.425e-06 on 1 procs for 0 steps with 8 atoms 264.6% 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 | | 6.425e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6372 ave 6372 max 6372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6372 Ave neighs/atom = 796.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.21004243851134 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.114321 4.114321 4.114321 Created orthogonal box = (0 0 0) to (4.114321 4.114321 4.114321) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.114321 4.114321 4.114321) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXpMYzSG/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 68.88 | 68.88 | 68.88 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 WARNING: Too many warnings: 210 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 4.114321 0 4.114321 0 4.114321 -18.965933 -525184.19 -532142.88 -532142.88 -532142.88 -532142.88 -2.3439051e-10 3.7039079e-11 -6.9187518e-11 Loop time of 7.408e-06 on 1 procs for 0 steps with 8 atoms 202.5% 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 | | 7.408e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6756 ave 6756 max 6756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6756 Ave neighs/atom = 844.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.2836086373317 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.083369 4.083369 4.083369 Created orthogonal box = (0 0 0) to (4.083369 4.083369 4.083369) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.083369 4.083369 4.083369) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXBcY6DJ/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 68.88 | 68.88 | 68.88 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 WARNING: Too many warnings: 220 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 4.083369 0 4.083369 0 4.083369 -19.446929 -449011.61 -454961.02 -454961.02 -454961.02 -454961.02 2.289928e-10 3.0035072e-10 2.0805385e-10 Loop time of 7.597e-06 on 1 procs for 0 steps with 8 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 | | 7.597e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6756 ave 6756 max 6756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6756 Ave neighs/atom = 844.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.3437330526808 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.05378 4.05378 4.05378 Created orthogonal box = (0 0 0) to (4.05378 4.05378 4.05378) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.05378 4.05378 4.05378) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXzC1n5J/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 68.88 | 68.88 | 68.88 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 WARNING: Too many warnings: 230 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 4.05378 0 4.05378 0 4.05378 -19.839998 -413623.16 -419103.67 -419103.67 -419103.67 -419103.67 -6.1520793e-12 3.5985131e-10 2.3898045e-10 Loop time of 6.515e-06 on 1 procs for 0 steps with 8 atoms 138.1% 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 | | 6.515e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7044 Ave neighs/atom = 880.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.39286674141488 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.02544 4.02544 4.02544 Created orthogonal box = (0 0 0) to (4.02544 4.02544 4.02544) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (4.02544 4.02544 4.02544) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXdsRqMG/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 68.88 | 68.88 | 68.88 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 WARNING: Too many warnings: 240 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 4.02544 0 4.02544 0 4.02544 -20.138571 -37.348831 -37.843703 -37.843703 -37.843703 -37.843703 -1.4288633e-10 -1.694498e-11 -1.5753465e-10 Loop time of 3.5873e-05 on 1 procs for 0 steps with 8 atoms 41.8% 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 | | 3.587e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7044 Ave neighs/atom = 880.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.43018836535747 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.996789 3.996789 3.996789 Created orthogonal box = (0 0 0) to (3.996789 3.996789 3.996789) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.996789 3.996789 3.996789) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX0G9geH/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 83.83 | 83.83 | 83.83 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 WARNING: Too many warnings: 250 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.996789 0 3.996789 0 3.996789 -19.60388 850756.79 862029.32 862029.32 862029.32 862029.32 -4.4987712e-11 9.3394383e-11 1.4994576e-10 Loop time of 6.785e-06 on 1 procs for 0 steps with 8 atoms 162.1% 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 | | 6.785e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7284 ave 7284 max 7284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7284 Ave neighs/atom = 910.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.36335201738562 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.967265 3.967265 3.967265 Created orthogonal box = (0 0 0) to (3.967265 3.967265 3.967265) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.967265 3.967265 3.967265) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX3UqLzH/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 83.83 | 83.83 | 83.83 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 WARNING: Too many warnings: 260 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.967265 0 3.967265 0 3.967265 -18.872056 816838.21 827661.32 827661.32 827661.32 827661.32 6.9656778e-11 6.8247803e-11 7.5439468e-13 Loop time of 6.675e-06 on 1 procs for 0 steps with 8 atoms 149.8% 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 | | 6.675e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7284 ave 7284 max 7284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7284 Ave neighs/atom = 910.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.27187397305004 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.936811 3.936811 3.936811 Created orthogonal box = (0 0 0) to (3.936811 3.936811 3.936811) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.936811 3.936811 3.936811) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXUpOEFH/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 83.83 | 83.83 | 83.83 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 WARNING: Too many warnings: 270 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.936811 0 3.936811 0 3.936811 -18.117913 858734.83 870113.07 870113.07 870113.07 870113.07 6.6378052e-11 6.577713e-11 2.3782472e-11 Loop time of 6.294e-06 on 1 procs for 0 steps with 8 atoms 127.1% 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 | | 6.294e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7508 ave 7508 max 7508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7508 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.17760613273864 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.905368 3.905368 3.905368 Created orthogonal box = (0 0 0) to (3.905368 3.905368 3.905368) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.905368 3.905368 3.905368) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXlVbtsJ/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 83.83 | 83.83 | 83.83 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 WARNING: Too many warnings: 280 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.905368 0 3.905368 0 3.905368 -17.305562 913535.98 925640.33 925640.33 925640.33 925640.33 -1.6753411e-10 -2.6253537e-10 -1.7873072e-10 Loop time of 6.455e-06 on 1 procs for 0 steps with 8 atoms 154.9% 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 | | 6.455e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7508 ave 7508 max 7508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7508 Ave neighs/atom = 938.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.07606215684063 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.872869 3.872869 3.872869 Created orthogonal box = (0 0 0) to (3.872869 3.872869 3.872869) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.872869 3.872869 3.872869) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXge2F0F/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 84.6 | 84.6 | 84.6 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 WARNING: Too many warnings: 290 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.872869 0 3.872869 0 3.872869 -16.425627 974316.76 987226.46 987226.46 987226.46 987226.46 -2.197312e-10 -1.7336968e-10 -1.8221603e-10 Loop time of 6.064e-06 on 1 procs for 0 steps with 8 atoms 197.9% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8084 ave 8084 max 8084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8084 Ave neighs/atom = 1010.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.96607039787463 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.839241 3.839241 3.839241 Created orthogonal box = (0 0 0) to (3.839241 3.839241 3.839241) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.839241 3.839241 3.839241) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXBIJo5F/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 84.6 | 84.6 | 84.6 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 WARNING: Too many warnings: 300 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.839241 0 3.839241 0 3.839241 -15.469912 1041458.3 1055257.6 1055257.6 1055257.6 1055257.6 -7.5611355e-11 -2.8789148e-10 -1.336517e-10 Loop time of 6.345e-06 on 1 procs for 0 steps with 8 atoms 204.9% 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 | | 6.345e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8468 ave 8468 max 8468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8468 Ave neighs/atom = 1058.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.84660600148119 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.804402 3.804402 3.804402 Created orthogonal box = (0 0 0) to (3.804402 3.804402 3.804402) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.804402 3.804402 3.804402) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX7nozhG/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 84.6 | 84.6 | 84.6 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 WARNING: Too many warnings: 310 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.804402 0 3.804402 0 3.804402 -14.429028 1115843.4 1130628.3 1130628.3 1130628.3 1130628.3 -7.2440722e-11 -4.2156938e-10 -4.2911029e-10 Loop time of 9.933e-06 on 1 procs for 0 steps with 8 atoms 271.8% 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 | | 9.933e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8468 ave 8468 max 8468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8468 Ave neighs/atom = 1058.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.71649547678869 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.768262 3.768262 3.768262 Created orthogonal box = (0 0 0) to (3.768262 3.768262 3.768262) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.768262 3.768262 3.768262) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXBdx12F/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 84.6 | 84.6 | 84.6 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 WARNING: Too many warnings: 320 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.768262 0 3.768262 0 3.768262 -13.292107 1198542.4 1214423.1 1214423.1 1214423.1 1214423.1 6.6730441e-11 3.0531843e-10 3.6829171e-10 Loop time of 7.437e-06 on 1 procs for 0 steps with 8 atoms 242.0% 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 | | 7.437e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8660 ave 8660 max 8660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8660 Ave neighs/atom = 1082.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.57438032383842 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.730721 3.730721 3.730721 Created orthogonal box = (0 0 0) to (3.730721 3.730721 3.730721) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.730721 3.730721 3.730721) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXjyaraK/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 85.36 | 85.36 | 85.36 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 WARNING: Too many warnings: 330 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.730721 0 3.730721 0 3.730721 -12.046459 1290856.4 1307960.3 1307960.3 1307960.3 1307960.3 -2.3699432e-10 -1.3928835e-10 -2.5105838e-10 Loop time of 6.646e-06 on 1 procs for 0 steps with 8 atoms 270.8% 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 | | 6.646e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8756 ave 8756 max 8756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8756 Ave neighs/atom = 1094.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.41867434545408 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.691664 3.691664 3.691664 Created orthogonal box = (0 0 0) to (3.691664 3.691664 3.691664) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.691664 3.691664 3.691664) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXG4nbHG/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 103 | 103 | 103 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 WARNING: Too many warnings: 340 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.691664 0 3.691664 0 3.691664 -10.677026 1394414.5 1412890.5 1412890.5 1412890.5 1412890.5 -2.8341282e-10 -2.2153706e-10 -2.5155279e-11 Loop time of 9.612e-06 on 1 procs for 0 steps with 8 atoms 176.9% 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 | | 9.612e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9140 ave 9140 max 9140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9140 Ave neighs/atom = 1142.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.2474951960185 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.650965 3.650965 3.650965 Created orthogonal box = (0 0 0) to (3.650965 3.650965 3.650965) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.650965 3.650965 3.650965) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXn3er2G/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 103 | 103 | 103 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 WARNING: Too many warnings: 350 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.650965 0 3.650965 0 3.650965 -9.1659828 1511300.4 1531325.1 1531325.1 1531325.1 1531325.1 1.0172382e-10 -3.4814287e-10 -5.2172875e-11 Loop time of 6.605e-06 on 1 procs for 0 steps with 8 atoms 151.4% 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 | | 6.605e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9620 ave 9620 max 9620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9620 Ave neighs/atom = 1202.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.05861481269129 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.608479 3.608479 3.608479 Created orthogonal box = (0 0 0) to (3.608479 3.608479 3.608479) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.608479 3.608479 3.608479) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXC2wMvH/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 103 | 103 | 103 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 WARNING: Too many warnings: 360 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.608479 0 3.608479 0 3.608479 -7.4916952 1644287.2 1666074 1666074 1666074 1666074 -1.130163e-10 -5.8933534e-10 -3.8971717e-10 Loop time of 6.265e-06 on 1 procs for 0 steps with 8 atoms 159.6% 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 | | 6.265e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9812 ave 9812 max 9812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9812 Ave neighs/atom = 1226.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.849328865266769 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.564043 3.564043 3.564043 Created orthogonal box = (0 0 0) to (3.564043 3.564043 3.564043) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.564043 3.564043 3.564043) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXMik7UI/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 119.1 | 119.1 | 119.1 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 WARNING: Too many warnings: 370 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.564043 0 3.564043 0 3.564043 -5.6271568 1798345.6 1822173.6 1822173.6 1822173.6 1822173.6 -4.503689e-10 -7.4971851e-10 -4.0053512e-10 Loop time of 6.575e-06 on 1 procs for 0 steps with 8 atoms 212.9% 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 | | 6.575e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10292 ave 10292 max 10292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10292 Ave neighs/atom = 1286.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.616261564251143 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.517467 3.517467 3.517467 Created orthogonal box = (0 0 0) to (3.517467 3.517467 3.517467) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.517467 3.517467 3.517467) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXxyBU4J/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 119.1 | 119.1 | 119.1 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 WARNING: Too many warnings: 380 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.517467 0 3.517467 0 3.517467 -3.5368866 1979776.5 2006008.5 2006008.5 2006008.5 2006008.5 6.6445841e-10 3.8963098e-10 6.7579355e-10 Loop time of 6.034e-06 on 1 procs for 0 steps with 8 atoms 265.2% 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 | | 6.034e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10676 ave 10676 max 10676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10676 Ave neighs/atom = 1334.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.354977784120328 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.468537 3.468537 3.468537 Created orthogonal box = (0 0 0) to (3.468537 3.468537 3.468537) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.468537 3.468537 3.468537) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXcMm7OF/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 119.8 | 119.8 | 119.8 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 WARNING: Too many warnings: 390 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.468537 0 3.468537 0 3.468537 -1.1975604 2173225.7 2202020.9 2202020.9 2202020.9 2202020.9 -7.7106666e-10 -9.5657913e-11 3.9539572e-10 Loop time of 6.245e-06 on 1 procs for 0 steps with 8 atoms 160.1% 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 | | 6.245e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10868 ave 10868 max 10868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10868 Ave neighs/atom = 1358.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0625620051189918 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.417001 3.417001 3.417001 Created orthogonal box = (0 0 0) to (3.417001 3.417001 3.417001) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.417001 3.417001 3.417001) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXRY1R0I/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 144 | 144 | 144 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 WARNING: Too many warnings: 400 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.417001 0 3.417001 0 3.417001 1.469365 2439075.2 2471393 2471393 2471393 2471393 -3.8793395e-10 -1.1241203e-09 -9.9461206e-10 Loop time of 6.144e-06 on 1 procs for 0 steps with 8 atoms 179.0% 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 | | 6.144e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11316 ave 11316 max 11316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11316 Ave neighs/atom = 1414.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.270803663277317 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.362566 3.362566 3.362566 Created orthogonal box = (0 0 0) to (3.362566 3.362566 3.362566) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.362566 3.362566 3.362566) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXkZ618G/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 144.8 | 144.8 | 144.8 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 WARNING: Too many warnings: 410 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.362566 0 3.362566 0 3.362566 4.5611573 2786557.7 2823479.6 2823479.6 2823479.6 2823479.6 6.4313903e-11 2.4465047e-10 3.5794689e-10 Loop time of 6.295e-06 on 1 procs for 0 steps with 8 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12372 ave 12372 max 12372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12372 Ave neighs/atom = 1546.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.657277706486646 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.304886 3.304886 3.304886 Created orthogonal box = (0 0 0) to (3.304886 3.304886 3.304886) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.304886 3.304886 3.304886) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXaVrvUG/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 145.5 | 145.5 | 145.5 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 WARNING: Too many warnings: 420 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.304886 0 3.304886 0 3.304886 8.2214081 3253903.6 3297017.8 3297017.8 3297017.8 3297017.8 -2.9907249e-11 6.5667008e-10 7.8544901e-10 Loop time of 6.505e-06 on 1 procs for 0 steps with 8 atoms 169.1% 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 | | 6.505e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12564 ave 12564 max 12564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12564 Ave neighs/atom = 1570.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.11480904595865 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.24355 3.24355 3.24355 Created orthogonal box = (0 0 0) to (3.24355 3.24355 3.24355) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.24355 3.24355 3.24355) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX65L02I/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.3 | 146.3 | 146.3 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 WARNING: Too many warnings: 430 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.24355 0 3.24355 0 3.24355 12.654621 3878402.5 3929791.3 3929791.3 3929791.3 3929791.3 -1.5862234e-09 -1.641594e-09 -2.0568401e-09 Loop time of 6.405e-06 on 1 procs for 0 steps with 8 atoms 203.0% 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 | | 6.405e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13620 ave 13620 max 13620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13620 Ave neighs/atom = 1702.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.66896067651691 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.178062 3.178062 3.178062 Created orthogonal box = (0 0 0) to (3.178062 3.178062 3.178062) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.178062 3.178062 3.178062) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXV1WvII/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 176.4 | 176.4 | 176.4 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 WARNING: Too many warnings: 440 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.178062 0 3.178062 0 3.178062 18.113654 4667357.7 4729200.2 4729200.2 4729200.2 4729200.2 -1.2789429e-09 -9.2942731e-10 1.8125427e-10 Loop time of 1.2529e-05 on 1 procs for 0 steps with 8 atoms 151.6% 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 | | 1.253e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14868 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 1858.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 2.35133975607771 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.10782 3.10782 3.10782 Created orthogonal box = (0 0 0) to (3.10782 3.10782 3.10782) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.10782 3.10782 3.10782) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXFGRVDH/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 176.4 | 176.4 | 176.4 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 WARNING: Too many warnings: 450 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.10782 0 3.10782 0 3.10782 24.863493 5609748.6 5684077.7 5684077.7 5684077.7 5684077.7 -9.0408998e-10 -1.0389141e-09 -2.1874263e-10 Loop time of 8.66e-06 on 1 procs for 0 steps with 8 atoms 173.2% 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 | | 8.66e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15252 ave 15252 max 15252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15252 Ave neighs/atom = 1906.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 3.19506965124037 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.032078 3.032078 3.032078 Created orthogonal box = (0 0 0) to (3.032078 3.032078 3.032078) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (3.032078 3.032078 3.032078) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX0pElLH/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 271 | 271 | 271 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 WARNING: Too many warnings: 460 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 3.032078 0 3.032078 0 3.032078 33.218118 6767593 6857263.6 6857263.6 6857263.6 6857263.6 -2.2577522e-09 -3.0548892e-09 -1.7348665e-09 Loop time of 6.394e-06 on 1 procs for 0 steps with 8 atoms 187.7% 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 | | 6.394e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16436 ave 16436 max 16436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16436 Ave neighs/atom = 2054.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 4.23939775813978 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.949903 2.949903 2.949903 Created orthogonal box = (0 0 0) to (2.949903 2.949903 2.949903) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.949903 2.949903 2.949903) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXhhXOaG/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 324.6 | 324.6 | 324.6 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 WARNING: Too many warnings: 470 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 2.949903 0 2.949903 0 2.949903 43.642065 8230989.3 8340049.9 8340049.9 8340049.9 8340049.9 -9.7490261e-10 -8.6487377e-10 -1.4703755e-09 Loop time of 1.2469e-05 on 1 procs for 0 steps with 8 atoms 144.4% 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 | | 1.247e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6338 ave 6338 max 6338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18308 ave 18308 max 18308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18308 Ave neighs/atom = 2288.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 5.5423911164177 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.860098 2.860098 2.860098 Created orthogonal box = (0 0 0) to (2.860098 2.860098 2.860098) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.860098 2.860098 2.860098) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX91e6KF/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 326.1 | 326.1 | 326.1 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 WARNING: Too many warnings: 480 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 2.860098 0 2.860098 0 2.860098 56.782046 10119950 10254039 10254039 10254039 10254039 -1.3574631e-09 1.7151318e-09 -2.8338331e-09 Loop time of 8.89e-06 on 1 procs for 0 steps with 8 atoms 157.5% 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 | | 8.89e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6338 ave 6338 max 6338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19748 ave 19748 max 19748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19748 Ave neighs/atom = 2468.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 7.18488877368197 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.761101 2.761101 2.761101 Created orthogonal box = (0 0 0) to (2.761101 2.761101 2.761101) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.761101 2.761101 2.761101) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX3cmSKF/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 388.8 | 388.8 | 388.8 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 WARNING: Too many warnings: 490 vs 100. All future warnings will be suppressed (src/thermo.cpp:465) 0 8 0 2.761101 0 2.761101 0 2.761101 73.594438 12664733 12832541 12832541 12832541 12832541 -3.6347332e-09 -1.8640496e-09 -1.1447588e-09 Loop time of 9.101e-06 on 1 procs for 0 steps with 8 atoms 175.8% 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 | | 9.101e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22436 ave 22436 max 22436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22436 Ave neighs/atom = 2804.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 9.28643784820037 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_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 # For Simulator : LAMMPS LAMMPS # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.650813 2.650813 2.650813 Created orthogonal box = (0 0 0) to (2.650813 2.650813 2.650813) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0 0 0) to (2.650813 2.650813 2.650813) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXVqFMJI/ffield.reax.GR-RDX-2021 with DATE: 2019-11-26 Neighbor list info ... update every 1 steps, delay 10 steps, check yes