LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 6.0069300 6.0069300 6.0069300 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.0069300 6.0069300 6.0069300) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.0069300 6.0069300 6.0069300) 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:97) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXI25P6u/ffield.reax.ZnOH with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) 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_449472104549_001#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 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 reax/c, 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, ghost 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) = 27.69 | 27.69 | 27.69 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 6.00693 0 6.00693 0 6.00693 3.0693099 65017.413 65878.894 65878.894 65878.894 65878.894 2.3324685e-11 1.2426202e-11 1.1197946e-11 Loop time of 1.663e-06 on 1 procs for 0 steps with 8 atoms 120.3% 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 | | 1.663e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2164.00 ave 2164 max 2164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2164 Ave neighs/atom = 270.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.492306317391392 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 5.6044430 5.6044430 5.6044430 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.6044430 5.6044430 5.6044430) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.6044430 5.6044430 5.6044430) 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:97) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXg0Scxw/ffield.reax.ZnOH with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) 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 reax/c, 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, ghost 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) = 35.34 | 35.34 | 35.34 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 5.604443 0 5.604443 0 5.604443 4.5041739 45118.106 45715.921 45715.921 45715.921 45715.921 -2.4699151e-11 -6.3868096e-12 3.3205907e-12 Loop time of 7.32e-07 on 1 procs for 0 steps with 8 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158.00 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2596.00 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2596 Ave neighs/atom = 324.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.67166431427683 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 5.3549980 5.3549980 5.3549980 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.3549980 5.3549980 5.3549980) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.3549980 5.3549980 5.3549980) 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:97) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXdyxzFu/ffield.reax.ZnOH with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) 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 reax/c, 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, ghost 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) = 35.34 | 35.34 | 35.34 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 5.354998 0 5.354998 0 5.354998 4.8390759 -6467.0933 -6552.7823 -6552.7823 -6552.7823 -6552.7823 -7.0953781e-11 -7.044919e-11 -7.9207719e-11 Loop time of 5.21e-07 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 | | 5.21e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158.00 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3012.00 ave 3012 max 3012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3012 Ave neighs/atom = 376.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.713527061384226 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 5.1737630 5.1737630 5.1737630 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.1737630 5.1737630 5.1737630) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.1737630 5.1737630 5.1737630) 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:97) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXPFa2by/ffield.reax.ZnOH with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) 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 reax/c, 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, ghost 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) = 44.37 | 44.37 | 44.37 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 5.173763 0 5.173763 0 5.173763 4.4858639 -71764.718 -72715.601 -72715.601 -72715.601 -72715.601 -8.2729772e-11 -7.8974031e-11 -6.6774414e-11 Loop time of 6.41e-07 on 1 procs for 0 steps with 8 atoms 312.0% 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 | | 6.41e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522.00 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3300.00 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3300 Ave neighs/atom = 412.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.669375557177385 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 5.0313340 5.0313340 5.0313340 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.0313340 5.0313340 5.0313340) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.0313340 5.0313340 5.0313340) 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:97) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXAmz36x/ffield.reax.ZnOH with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) 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 reax/c, 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, ghost 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) = 44.37 | 44.37 | 44.37 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 5.031334 0 5.031334 0 5.031334 3.770175 -132845.52 -134605.73 -134605.73 -134605.73 -134605.73 -4.2029725e-11 1.9232654e-11 -6.8111352e-12 Loop time of 6.02e-07 on 1 procs for 0 steps with 8 atoms 166.1% 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 | | 6.02e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522.00 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3684.00 ave 3684 max 3684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3684 Ave neighs/atom = 460.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.579914449839937 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.9139890 4.9139890 4.9139890 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.9139890 4.9139890 4.9139890) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.9139890 4.9139890 4.9139890) 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:97) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXot43kv/ffield.reax.ZnOH with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) 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 reax/c, 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, ghost 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) = 44.37 | 44.37 | 44.37 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 4.913989 0 4.913989 0 4.913989 2.9019004 -182196.77 -184610.87 -184610.87 -184610.87 -184610.87 -8.2027736e-11 -4.6458209e-11 -2.9128643e-11 Loop time of 7.62e-07 on 1 procs for 0 steps with 8 atoms 262.5% 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 | | 7.62e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522.00 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3684.00 ave 3684 max 3684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3684 Ave neighs/atom = 460.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.471380125202896 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.8142010 4.8142010 4.8142010 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.8142010 4.8142010 4.8142010) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.8142010 4.8142010 4.8142010) 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:97) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXZewmCu/ffield.reax.ZnOH with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) 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 reax/c, 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, ghost 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) = 44.37 | 44.37 | 44.37 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 4.814201 0 4.814201 0 4.814201 0.75124906 -361966.27 -366762.32 -366762.32 -366762.32 -366762.32 -1.7252489e-10 -1.4883101e-10 -1.2350302e-10 Loop time of 8.41e-07 on 1 procs for 0 steps with 8 atoms 237.8% 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 | | 8.41e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522.00 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4164.00 ave 4164 max 4164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4164 Ave neighs/atom = 520.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.202548707033729 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.7273950 4.7273950 4.7273950 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.7273950 4.7273950 4.7273950) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.7273950 4.7273950 4.7273950) 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:97) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXpx83Oy/ffield.reax.ZnOH with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) 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 reax/c, 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, ghost 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) = 54.94 | 54.94 | 54.94 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 4.727395 0 4.727395 0 4.727395 -0.73608844 -430446.93 -436150.35 -436150.35 -436150.35 -436150.35 -5.0892934e-11 -1.4893388e-10 -9.1102933e-11 Loop time of 6.71e-07 on 1 procs for 0 steps with 8 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954.00 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4164.00 ave 4164 max 4164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4164 Ave neighs/atom = 520.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.0166315198475229 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.6505770 4.6505770 4.6505770 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.6505770 4.6505770 4.6505770) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.6505770 4.6505770 4.6505770) 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:97) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXTg5Wvw/ffield.reax.ZnOH with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) 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 reax/c, 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, ghost 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) = 54.94 | 54.94 | 54.94 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 4.650577 0 4.650577 0 4.650577 -2.1982901 -480247.52 -486610.8 -486610.8 -486610.8 -486610.8 -1.3904054e-10 -1.5893407e-10 -2.9493594e-11 Loop time of 8.31e-07 on 1 procs for 0 steps with 8 atoms 240.7% 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 | | 8.31e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954.00 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4740.00 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4740 Ave neighs/atom = 592.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.1661436920859 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.5816850 4.5816850 4.5816850 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5816850 4.5816850 4.5816850) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5816850 4.5816850 4.5816850) 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:97) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXFaAE2y/ffield.reax.ZnOH with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) 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 reax/c, 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, ghost 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) = 54.94 | 54.94 | 54.94 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 4.581685 0 4.581685 0 4.581685 -3.583135 -512028.12 -518812.5 -518812.5 -518812.5 -518812.5 -1.4719144e-10 -1.3856366e-10 -7.6825488e-11 Loop time of 9.51e-07 on 1 procs for 0 steps with 8 atoms 210.3% 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 | | 9.51e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954.00 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5028.00 ave 5028 max 5028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5028 Ave neighs/atom = 628.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.339249305532107 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.5192340 4.5192340 4.5192340 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5192340 4.5192340 4.5192340) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5192340 4.5192340 4.5192340) 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:97) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXw7Ak3x/ffield.reax.ZnOH with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) 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 reax/c, 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, ghost 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) = 54.94 | 54.94 | 54.94 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 4.519234 0 4.519234 0 4.519234 -4.8613165 -527718.45 -534710.72 -534710.72 -534710.72 -534710.72 2.1590079e-10 1.0998192e-10 1.2464873e-10 Loop time of 7.71e-07 on 1 procs for 0 steps with 8 atoms 259.4% 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 | | 7.71e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954.00 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5028.00 ave 5028 max 5028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5028 Ave neighs/atom = 628.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.499021983255934 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.4621240 4.4621240 4.4621240 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.4621240 4.4621240 4.4621240) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.4621240 4.4621240 4.4621240) 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:97) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXhRfiiw/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 54.95 | 54.95 | 54.95 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: 108 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 4.462124 0 4.462124 0 4.462124 -6.0189711 -529922.97 -536944.45 -536944.45 -536944.45 -536944.45 -3.3013616e-10 -3.5775002e-10 -2.5738323e-10 Loop time of 8.12e-07 on 1 procs for 0 steps with 8 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954.00 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5220.00 ave 5220 max 5220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5220 Ave neighs/atom = 652.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.643728816294784 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.4095110 4.4095110 4.4095110 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.4095110 4.4095110 4.4095110) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.4095110 4.4095110 4.4095110) 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-XXXXXXmUeFUv/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 54.95 | 54.95 | 54.95 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: 117 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 4.409511 0 4.409511 0 4.409511 -7.0531512 -521381.41 -528289.72 -528289.72 -528289.72 -528289.72 -1.4358027e-10 -1.836837e-10 -5.3208802e-11 Loop time of 6.71e-07 on 1 procs for 0 steps with 8 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1954.00 ave 1954 max 1954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5220.00 ave 5220 max 5220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5220 Ave neighs/atom = 652.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.773001329240611 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.3607400 4.3607400 4.3607400 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3607400 4.3607400 4.3607400) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3607400 4.3607400 4.3607400) 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-XXXXXXSJ5I9y/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 68.01 | 68.01 | 68.01 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: 126 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 4.36074 0 4.36074 0 4.36074 -7.9668684 -504043.24 -510721.82 -510721.82 -510721.82 -510721.82 1.8511529e-10 4.1884295e-10 3.8657251e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 8 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462.00 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5604.00 ave 5604 max 5604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5604 Ave neighs/atom = 700.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.887215978598623 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.3152860 4.3152860 4.3152860 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3152860 4.3152860 4.3152860) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3152860 4.3152860 4.3152860) 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-XXXXXX36jKDw/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 68.02 | 68.02 | 68.02 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: 135 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 4.315286 0 4.315286 0 4.315286 -8.7660424 -479346.17 -485697.51 -485697.51 -485697.51 -485697.51 1.7515854e-10 3.6963322e-10 2.2554798e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 8 atoms 434.2% 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 | | 6.91e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462.00 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5796.00 ave 5796 max 5796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5796 Ave neighs/atom = 724.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.987112728077113 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.2727280 4.2727280 4.2727280 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2727280 4.2727280 4.2727280) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2727280 4.2727280 4.2727280) 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-XXXXXXNNghKu/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 68.02 | 68.02 | 68.02 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: 144 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 4.272728 0 4.272728 0 4.272728 -9.4576348 -448274.75 -454214.39 -454214.39 -454214.39 -454214.39 1.4809849e-10 -1.1384844e-10 -1.0126303e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 8 atoms 289.4% 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 | | 6.91e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462.00 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5796.00 ave 5796 max 5796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5796 Ave neighs/atom = 724.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.07356177545049 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.2327180 4.2327180 4.2327180 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2327180 4.2327180 4.2327180) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2327180 4.2327180 4.2327180) 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-XXXXXXJFceTu/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 68.02 | 68.02 | 68.02 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: 153 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 4.232718 0 4.232718 0 4.232718 -10.048721 -411386.45 -416837.32 -416837.32 -416837.32 -416837.32 -2.6284407e-10 1.1810784e-10 1.0103237e-10 Loop time of 7.81e-07 on 1 procs for 0 steps with 8 atoms 256.1% 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 | | 7.81e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462.00 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5892.00 ave 5892 max 5892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5892 Ave neighs/atom = 736.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.14744754051332 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.1949690 4.1949690 4.1949690 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1949690 4.1949690 4.1949690) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1949690 4.1949690 4.1949690) 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-XXXXXXnqkPMu/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 68.02 | 68.02 | 68.02 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: 162 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 4.194969 0 4.194969 0 4.194969 -10.545797 -368890.56 -373778.36 -373778.36 -373778.36 -373778.36 8.7322497e-11 3.4669983e-11 -2.085918e-10 Loop time of 7.61e-07 on 1 procs for 0 steps with 8 atoms 394.2% 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 | | 7.61e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462.00 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5892.00 ave 5892 max 5892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5892 Ave neighs/atom = 736.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.2095820519225 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.1592380 4.1592380 4.1592380 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1592380 4.1592380 4.1592380) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1592380 4.1592380 4.1592380) 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-XXXXXXOPNavy/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 68.79 | 68.79 | 68.79 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: 171 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 4.159238 0 4.159238 0 4.159238 -10.954557 -320735.95 -324985.7 -324985.7 -324985.7 -324985.7 5.3748302e-11 3.9726785e-11 2.4864999e-10 Loop time of 9.51e-07 on 1 procs for 0 steps with 8 atoms 210.3% 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 | | 9.51e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462.00 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6372.00 ave 6372 max 6372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6372 Ave neighs/atom = 796.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.26067701463432 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.1253200 4.1253200 4.1253200 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1253200 4.1253200 4.1253200) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1253200 4.1253200 4.1253200) 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-XXXXXXVeRqdx/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 68.79 | 68.79 | 68.79 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:422) 0 8 0 4.12532 0 4.12532 0 4.12532 -11.279765 -266707.92 -270241.8 -270241.8 -270241.8 -270241.8 1.5166434e-10 -1.0157094e-10 2.7918536e-10 Loop time of 1.082e-06 on 1 procs for 0 steps with 8 atoms 277.3% 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 | | 1.082e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462.00 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6372.00 ave 6372 max 6372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6372 Ave neighs/atom = 796.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.30132799449359 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0930410 4.0930410 4.0930410 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0930410 4.0930410 4.0930410) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0930410 4.0930410 4.0930410) 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-XXXXXXTBpD8u/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 68.80 | 68.80 | 68.80 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: 189 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 4.093041 0 4.093041 0 4.093041 -11.525322 -206522.28 -209258.7 -209258.7 -209258.7 -209258.7 -2.6908894e-10 -4.9027929e-10 -4.5064374e-10 Loop time of 7.12e-07 on 1 procs for 0 steps with 8 atoms 421.3% 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 | | 7.12e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462.00 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6756.00 ave 6756 max 6756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6756 Ave neighs/atom = 844.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.33202265289352 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0622490 4.0622490 4.0622490 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0622490 4.0622490 4.0622490) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0622490 4.0622490 4.0622490) 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-XXXXXXHR3V3w/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 68.81 | 68.81 | 68.81 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 WARNING: Too many warnings: 198 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 4.062249 0 4.062249 0 4.062249 -11.694451 -139965.68 -141820.23 -141820.23 -141820.23 -141820.23 -1.1042295e-12 -1.5786297e-10 1.8947447e-10 Loop time of 1.252e-06 on 1 procs for 0 steps with 8 atoms 319.5% 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 | | 1.252e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462.00 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7044.00 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7044 Ave neighs/atom = 880.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.35316384785844 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0328140 4.0328140 4.0328140 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0328140 4.0328140 4.0328140) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0328140 4.0328140 4.0328140) 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-XXXXXX6BEQbw/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 68.81 | 68.81 | 68.81 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 WARNING: Too many warnings: 207 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 4.032814 0 4.032814 0 4.032814 -11.790139 -67827.953 -68726.674 -68726.674 -68726.674 -68726.674 -5.9645029e-11 -2.211108e-10 -1.719446e-10 Loop time of 9.22e-07 on 1 procs for 0 steps with 8 atoms 325.4% 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 | | 9.22e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462.00 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7044.00 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7044 Ave neighs/atom = 880.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.36512479711849 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0046200 4.0046200 4.0046200 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0046200 4.0046200 4.0046200) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0046200 4.0046200 4.0046200) 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-XXXXXX9sMSnv/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 68.81 | 68.81 | 68.81 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 WARNING: Too many warnings: 216 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 4.00462 0 4.00462 0 4.00462 -11.818391 -3.6996989 -3.74872 -3.74872 -3.74872 -3.74872 1.6585364e-10 3.748803e-10 2.9512843e-10 Loop time of 9.52e-07 on 1 procs for 0 steps with 8 atoms 315.1% 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 | | 9.52e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2462.00 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7044.00 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7044 Ave neighs/atom = 880.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.36865624725515 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.9761170 3.9761170 3.9761170 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9761170 3.9761170 3.9761170) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9761170 3.9761170 3.9761170) 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-XXXXXXqPwH8w/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 83.77 | 83.77 | 83.77 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: 225 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.976117 0 3.976117 0 3.976117 -11.807665 4946.2183 5011.7557 5011.7557 5011.7557 5011.7557 4.9057752e-11 1.0785857e-10 -5.923303e-11 Loop time of 7.12e-07 on 1 procs for 0 steps with 8 atoms 421.3% 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 | | 7.12e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052.00 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7284.00 ave 7284 max 7284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7284 Ave neighs/atom = 910.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.36731548938585 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.9467450 3.9467450 3.9467450 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9467450 3.9467450 3.9467450) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9467450 3.9467450 3.9467450) 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-XXXXXXclKnev/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 83.77 | 83.77 | 83.77 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: 234 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.946745 0 3.946745 0 3.946745 -11.726529 492623.36 499150.62 499150.62 499150.62 499150.62 -8.3767444e-11 2.1138397e-10 2.0531708e-10 Loop time of 3.366e-06 on 1 procs for 0 steps with 8 atoms 148.5% 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 | | 3.366e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052.00 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7508.00 ave 7508 max 7508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7508 Ave neighs/atom = 938.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.35717349466051 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.9164490 3.9164490 3.9164490 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9164490 3.9164490 3.9164490) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9164490 3.9164490 3.9164490) 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-XXXXXXqRfP3y/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 83.77 | 83.77 | 83.77 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: 243 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.916449 0 3.916449 0 3.916449 -10.468072 1932141.5 1957742.3 1957742.3 1957742.3 1957742.3 1.1780935e-10 3.8807139e-10 5.0247945e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 8 atoms 416.1% 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 | | 7.21e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052.00 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7508.00 ave 7508 max 7508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7508 Ave neighs/atom = 938.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.1998664327995 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8851690 3.8851690 3.8851690 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8851690 3.8851690 3.8851690) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8851690 3.8851690 3.8851690) 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-XXXXXXQ5Xpfv/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 84.55 | 84.55 | 84.55 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: 252 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.885169 0 3.885169 0 3.885169 -8.7384882 1899046.5 1924208.8 1924208.8 1924208.8 1924208.8 2.417282e-10 1.9733407e-10 3.453474e-10 Loop time of 6.92e-07 on 1 procs for 0 steps with 8 atoms 289.0% 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 | | 6.92e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052.00 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8084.00 ave 8084 max 8084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8084 Ave neighs/atom = 1010.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.983668454226949 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8528380 3.8528380 3.8528380 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8528380 3.8528380 3.8528380) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8528380 3.8528380 3.8528380) 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-XXXXXXLoXHQx/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 84.56 | 84.56 | 84.56 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: 261 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.852838 0 3.852838 0 3.852838 -6.9693953 1964523.5 1990553.4 1990553.4 1990553.4 1990553.4 -4.1034247e-11 3.8054184e-10 4.2126979e-10 Loop time of 8.22e-07 on 1 procs for 0 steps with 8 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052.00 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8468.00 ave 8468 max 8468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8468 Ave neighs/atom = 1058.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.762531831609832 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8193840 3.8193840 3.8193840 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8193840 3.8193840 3.8193840) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8193840 3.8193840 3.8193840) 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-XXXXXXYHnxIu/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 84.56 | 84.56 | 84.56 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:422) 0 8 0 3.819384 0 3.819384 0 3.819384 -5.0887047 2064579.6 2091935.3 2091935.3 2091935.3 2091935.3 5.800876e-11 -2.2511665e-10 -3.4054311e-10 Loop time of 8.12e-07 on 1 procs for 0 steps with 8 atoms 369.5% 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 | | 8.12e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052.00 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8468.00 ave 8468 max 8468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8468 Ave neighs/atom = 1058.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.527445508539008 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.7847250 3.7847250 3.7847250 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7847250 3.7847250 3.7847250) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7847250 3.7847250 3.7847250) 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-XXXXXXGqGIfy/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 84.56 | 84.56 | 84.56 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: 279 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.784725 0 3.784725 0 3.784725 -3.0739556 2175774.7 2204603.7 2204603.7 2204603.7 2204603.7 1.9078481e-10 1.236035e-10 4.6693005e-11 Loop time of 7.82e-07 on 1 procs for 0 steps with 8 atoms 511.5% 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 | | 7.82e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052.00 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8660.00 ave 8660 max 8660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8660 Ave neighs/atom = 1082.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.275601869186397 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.7487720 3.7487720 3.7487720 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7487720 3.7487720 3.7487720) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7487720 3.7487720 3.7487720) 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-XXXXXXh4n4Vw/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 85.33 | 85.33 | 85.33 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: 288 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.748772 0 3.748772 0 3.748772 -0.91015381 2297038.7 2327474.5 2327474.5 2327474.5 2327474.5 1.2931196e-10 -7.389887e-11 3.6726013e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 8 atoms 428.0% 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 | | 7.01e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052.00 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8756.00 ave 8756 max 8756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8756 Ave neighs/atom = 1094.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00512665172080201 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.7114250 3.7114250 3.7114250 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7114250 3.7114250 3.7114250) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7114250 3.7114250 3.7114250) 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-XXXXXX9JdWmy/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 85.33 | 85.33 | 85.33 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: 297 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.711425 0 3.711425 0 3.711425 1.4188722 2429173.8 2461360.4 2461360.4 2461360.4 2461360.4 4.3890965e-11 6.1620811e-10 7.4912096e-10 Loop time of 9.52e-07 on 1 procs for 0 steps with 8 atoms 315.1% 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 | | 9.52e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052.00 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8756.00 ave 8756 max 8756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8756 Ave neighs/atom = 1094.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.28600160436193 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6725700 3.6725700 3.6725700 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6725700 3.6725700 3.6725700) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6725700 3.6725700 3.6725700) 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-XXXXXXcuAjYv/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 103.0 | 103.0 | 103.0 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: 306 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.67257 0 3.67257 0 3.67257 3.9314247 2573335 2607431.7 2607431.7 2607431.7 2607431.7 -4.6844071e-10 -3.8899824e-10 -3.6299777e-10 Loop time of 8.52e-07 on 1 procs for 0 steps with 8 atoms 352.1% 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 | | 8.52e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728.00 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9140.00 ave 9140 max 9140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9140 Ave neighs/atom = 1142.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.600070666024807 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6320820 3.6320820 3.6320820 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6320820 3.6320820 3.6320820) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6320820 3.6320820 3.6320820) 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-XXXXXXoEJBKu/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 118.3 | 118.3 | 118.3 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: 315 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.632082 0 3.632082 0 3.632082 6.7016381 2807913.9 2845118.8 2845118.8 2845118.8 2845118.8 2.9588928e-10 -3.7497248e-10 -1.5346537e-10 Loop time of 8.91e-07 on 1 procs for 0 steps with 8 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728.00 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9620.00 ave 9620 max 9620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9620 Ave neighs/atom = 1202.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.946347340697348 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5898160 3.5898160 3.5898160 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5898160 3.5898160 3.5898160) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5898160 3.5898160 3.5898160) 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-XXXXXXkskncv/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 118.3 | 118.3 | 118.3 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: 324 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.589816 0 3.589816 0 3.589816 9.7484674 3025115.5 3065198.2 3065198.2 3065198.2 3065198.2 7.7183425e-10 1.1590166e-09 1.0957252e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 8 atoms 273.2% 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 | | 7.32e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728.00 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9812.00 ave 9812 max 9812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9812 Ave neighs/atom = 1226.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.32720099648669 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5456090 3.5456090 3.5456090 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5456090 3.5456090 3.5456090) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5456090 3.5456090 3.5456090) 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-XXXXXX1k1B9v/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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: 333 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.545609 0 3.545609 0 3.545609 13.112265 3283647.6 3327155.9 3327155.9 3327155.9 3327155.9 6.0127725e-10 1.8533229e-11 -3.3988126e-10 Loop time of 9.92e-07 on 1 procs for 0 steps with 8 atoms 302.4% 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 | | 9.92e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728.00 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10292.0 ave 10292 max 10292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10292 Ave neighs/atom = 1286.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.74767566338863 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.4992750 3.4992750 3.4992750 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4992750 3.4992750 3.4992750) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4992750 3.4992750 3.4992750) 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-XXXXXXngxRWx/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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: 342 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.499275 0 3.499275 0 3.499275 16.890791 3750325.8 3800017.7 3800017.7 3800017.7 3800017.7 -7.400675e-10 -2.048868e-10 -2.1753914e-10 Loop time of 9.11e-07 on 1 procs for 0 steps with 8 atoms 329.3% 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 | | 9.11e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728.00 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10868.0 ave 10868 max 10868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10868 Ave neighs/atom = 1358.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 2.2199914848741 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.4505980 3.4505980 3.4505980 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4505980 3.4505980 3.4505980) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4505980 3.4505980 3.4505980) 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-XXXXXXVJXDsy/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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: 351 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.450598 0 3.450598 0 3.450598 21.303415 4167015 4222227.9 4222227.9 4222227.9 4222227.9 2.2195703e-11 3.3566403e-10 2.4140675e-10 Loop time of 8.22e-07 on 1 procs for 0 steps with 8 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3728.00 ave 3728 max 3728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10932.0 ave 10932 max 10932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10932 Ave neighs/atom = 1366.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 2.77156942513575 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.3993280 3.3993280 3.3993280 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3993280 3.3993280 3.3993280) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3993280 3.3993280 3.3993280) 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-XXXXXXBdERtv/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 144.0 | 144.0 | 144.0 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:422) 0 8 0 3.399328 0 3.399328 0 3.399328 26.323361 4642328.4 4703839.2 4703839.2 4703839.2 4703839.2 3.5664336e-10 -1.2338658e-10 -8.3524016e-10 Loop time of 9.32e-07 on 1 procs for 0 steps with 8 atoms 214.6% 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 | | 9.32e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496.00 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11316.0 ave 11316 max 11316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11316 Ave neighs/atom = 1414.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 3.39906270090689 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.3451740 3.3451740 3.3451740 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3451740 3.3451740 3.3451740) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3451740 3.3451740 3.3451740) 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-XXXXXXBbZZ4w/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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: 369 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.345174 0 3.345174 0 3.345174 32.067919 5205243.3 5274212.7 5274212.7 5274212.7 5274212.7 4.4965028e-11 -1.166286e-09 -2.7044058e-09 Loop time of 9.12e-07 on 1 procs for 0 steps with 8 atoms 328.9% 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 | | 9.12e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496.00 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12372.0 ave 12372 max 12372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12372 Ave neighs/atom = 1546.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 4.11713246475978 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.2877930 3.2877930 3.2877930 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2877930 3.2877930 3.2877930) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2877930 3.2877930 3.2877930) 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-XXXXXXoPYVyv/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 145.6 | 145.6 | 145.6 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: 378 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.287793 0 3.287793 0 3.287793 38.698907 5891802.2 5969868.5 5969868.5 5969868.5 5969868.5 1.7642985e-10 1.5506834e-09 1.5922594e-09 Loop time of 6.92e-07 on 1 procs for 0 steps with 8 atoms 433.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496.00 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12852.0 ave 12852 max 12852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12852 Ave neighs/atom = 1606.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 4.94600591679974 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.2267740 3.2267740 3.2267740 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2267740 3.2267740 3.2267740) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2267740 3.2267740 3.2267740) 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-XXXXXX067A3u/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 147.1 | 147.1 | 147.1 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: 387 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.226774 0 3.226774 0 3.226774 46.450778 6763829 6853449.7 6853449.7 6853449.7 6853449.7 -3.5278493e-09 -3.250763e-09 -1.8746846e-09 Loop time of 7.81e-07 on 1 procs for 0 steps with 8 atoms 384.1% 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 | | 7.81e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496.00 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14004.0 ave 14004 max 14004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14004 Ave neighs/atom = 1750.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 5.91498976516993 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1616250 3.1616250 3.1616250 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1616250 3.1616250 3.1616250) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1616250 3.1616250 3.1616250) 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-XXXXXX3TMOxw/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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: 396 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.161625 0 3.161625 0 3.161625 55.67278 7909209.8 8014006.8 8014006.8 8014006.8 8014006.8 3.8900914e-09 3.7544257e-09 3.9555896e-09 Loop time of 8.32e-07 on 1 procs for 0 steps with 8 atoms 360.6% 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 | | 8.32e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364.00 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14868.0 ave 14868 max 14868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14868 Ave neighs/atom = 1858.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 7.06774005561028 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.0917460 3.0917460 3.0917460 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0917460 3.0917460 3.0917460) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0917460 3.0917460 3.0917460) 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-XXXXXX62DyQw/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 269.5 | 269.5 | 269.5 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: 405 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.091746 0 3.091746 0 3.091746 66.93832 9592045.6 9719140.2 9719140.2 9719140.2 9719140.2 1.3531735e-09 -2.3971496e-09 -4.2225776e-09 Loop time of 1.192e-06 on 1 procs for 0 steps with 8 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364.00 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15252.0 ave 15252 max 15252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15252 Ave neighs/atom = 1906.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 8.47593254559423 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.0163960 3.0163960 3.0163960 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0163960 3.0163960 3.0163960) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0163960 3.0163960 3.0163960) 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-XXXXXX0XJzly/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 271.8 | 271.8 | 271.8 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: 414 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 3.016396 0 3.016396 0 3.016396 81.18176 11692462 11847387 11847387 11847387 11847387 -4.1193659e-09 4.4501269e-10 5.1763363e-09 Loop time of 9.62e-07 on 1 procs for 0 steps with 8 atoms 415.8% 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 | | 9.62e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364.00 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17108.0 ave 17108 max 17108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17108 Ave neighs/atom = 2138.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 10.2563626195166 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.9346460 2.9346460 2.9346460 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9346460 2.9346460 2.9346460) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9346460 2.9346460 2.9346460) 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-XXXXXX1KwZCy/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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: 423 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 2.934646 0 2.934646 0 2.934646 98.908613 14228989 14417523 14417523 14417523 14417523 5.5349141e-10 2.6403447e-09 6.1689389e-09 Loop time of 9.71e-07 on 1 procs for 0 steps with 8 atoms 309.0% 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 | | 9.71e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6338.00 ave 6338 max 6338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18500.0 ave 18500 max 18500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18500 Ave neighs/atom = 2312.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 12.4722192533324 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8453050 2.8453050 2.8453050 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8453050 2.8453050 2.8453050) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8453050 2.8453050 2.8453050) 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-XXXXXX2cs9Pv/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 326.9 | 326.9 | 326.9 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: 432 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 2.845305 0 2.845305 0 2.845305 121.35594 17642230 17875989 17875989 17875989 17875989 7.3926323e-10 3.0883455e-09 4.0513185e-09 Loop time of 9.32e-07 on 1 procs for 0 steps with 8 atoms 429.2% 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 | | 9.32e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6338.00 ave 6338 max 6338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20036.0 ave 20036 max 20036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20036 Ave neighs/atom = 2504.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 15.2781355537224 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.7468200 2.7468200 2.7468200 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7468200 2.7468200 2.7468200) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7468200 2.7468200 2.7468200) 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-XXXXXXrMUm5v/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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: 441 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 8 0 2.74682 0 2.74682 0 2.74682 150.44903 22464130 22761780 22761780 22761780 22761780 -2.5195713e-09 -1.3631925e-09 1.8673209e-09 Loop time of 9.61e-07 on 1 procs for 0 steps with 8 atoms 416.2% 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 | | 9.61e-07 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422.00 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22628.0 ave 22628 max 22628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22628 Ave neighs/atom = 2828.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 18.9147707943296 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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.6371030 2.6371030 2.6371030 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6371030 2.6371030 2.6371030) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6371030 2.6371030 2.6371030) 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-XXXXXXmuzcJx/ffield.reax.ZnOH with DATE: 2011-02-18 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 reax/c, 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, ghost 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) = 459.4 | 459.4 | 459.4 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:422) 0 8 0 2.637103 0 2.637103 0 2.637103 189.53514 29920675 30317124 30317124 30317124 30317124 4.4358413e-09 4.2198322e-09 2.0428422e-09 Loop time of 4.198e-06 on 1 procs for 0 steps with 8 atoms 142.9% 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 | | 4.198e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8622.00 ave 8622 max 8622 min Histogram: 1