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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.7048400 4.7048400 4.7048400 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.7048400 4.7048400 4.7048400) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.7048400 4.7048400 4.7048400) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp: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-XXXXXXt8McM6/ffield.reax.rdx with DATE: 2010-02-19 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_107643900657_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 = 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) = 33.79 | 33.79 | 33.79 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 0 4 0 4.70484 0 4.70484 0 4.70484 -0.5099274 6755.1377 6844.6433 6844.6433 6844.6433 6844.6433 -4.0757595e-13 -1.2516167e-12 -7.3134947e-13 Loop time of 9.703e-06 on 1 procs for 0 steps with 4 atoms 144.3% 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 | | 9.703e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1274.00 ave 1274 max 1274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274 Ave neighs/atom = 318.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0245904016675832 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.3895980 4.3895980 4.3895980 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3895980 4.3895980 4.3895980) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3895980 4.3895980 4.3895980) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp: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-XXXXXXYjEs45/ffield.reax.rdx with DATE: 2010-02-19 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) = 33.79 | 33.79 | 33.79 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 0 4 0 4.389598 0 4.389598 0 4.389598 -0.35878613 19812.562 20075.079 20075.079 20075.079 20075.079 -1.4305039e-12 -9.2401269e-14 1.4221087e-12 Loop time of 4.8021e-05 on 1 procs for 0 steps with 4 atoms 16.7% 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 | | 4.802e-05 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1274.00 ave 1274 max 1274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274 Ave neighs/atom = 318.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.0131949153845155 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.1942240 4.1942240 4.1942240 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1942240 4.1942240 4.1942240) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1942240 4.1942240 4.1942240) 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-XXXXXXwn2lz9/ffield.reax.rdx with DATE: 2010-02-19 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) = 33.79 | 33.79 | 33.79 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 0 4 0 4.194224 0 4.194224 0 4.194224 -0.1753023 35489.815 35960.055 35960.055 35960.055 35960.055 -2.2248206e-13 -1.8593226e-12 -2.1165069e-12 Loop time of 9.382e-06 on 1 procs for 0 steps with 4 atoms 202.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.382e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1514.00 ave 1514 max 1514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514 Ave neighs/atom = 378.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.0590658740014013 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0522740 4.0522740 4.0522740 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0522740 4.0522740 4.0522740) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0522740 4.0522740 4.0522740) 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-XXXXXXht7606/ffield.reax.rdx with DATE: 2010-02-19 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) = 33.79 | 33.79 | 33.79 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 0 4 0 4.052274 0 4.052274 0 4.052274 0.024527339 53061.629 53764.695 53764.695 53764.695 53764.695 2.3261416e-12 -2.6693988e-12 1.2285632e-12 Loop time of 6.354e-06 on 1 procs for 0 steps with 4 atoms 204.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.354e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1706.00 ave 1706 max 1706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1706 Ave neighs/atom = 426.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.10902328338942 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.9407190 3.9407190 3.9407190 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9407190 3.9407190 3.9407190) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9407190 3.9407190 3.9407190) 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-XXXXXXGG3qr8/ffield.reax.rdx with DATE: 2010-02-19 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) = 47.98 | 47.98 | 47.98 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 4 0 3.940719 0 3.940719 0 3.940719 0.23436382 72166.907 73123.118 73123.118 73123.118 73123.118 3.0624959e-12 -6.8637772e-12 -1.1223966e-11 Loop time of 6.745e-06 on 1 procs for 0 steps with 4 atoms 192.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.745e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1826.00 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1826 Ave neighs/atom = 456.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.161482402662327 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8488100 3.8488100 3.8488100 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8488100 3.8488100 3.8488100) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8488100 3.8488100 3.8488100) 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-XXXXXXPqIyp5/ffield.reax.rdx with DATE: 2010-02-19 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) = 47.98 | 47.98 | 47.98 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 4 0 3.84881 0 3.84881 0 3.84881 0.44840133 82104.338 83192.22 83192.22 83192.22 83192.22 -2.5033157e-12 -2.1931937e-11 -1.0400167e-11 Loop time of 6.455e-06 on 1 procs for 0 steps with 4 atoms 201.4% 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 | | 6.455e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2114.00 ave 2114 max 2114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2114 Ave neighs/atom = 528.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.214991780120278 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.7706530 3.7706530 3.7706530 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7706530 3.7706530 3.7706530) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7706530 3.7706530 3.7706530) 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-XXXXXXgcvWJ5/ffield.reax.rdx with DATE: 2010-02-19 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) = 47.98 | 47.98 | 47.98 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 4 0 3.770653 0 3.770653 0 3.770653 0.62935705 83622.862 84730.864 84730.864 84730.864 84730.864 8.228153e-13 -3.1979496e-12 7.6063576e-12 Loop time of 6.766e-06 on 1 procs for 0 steps with 4 atoms 266.0% 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 | | 6.766e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2210.00 ave 2210 max 2210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2210 Ave neighs/atom = 552.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.260230712145894 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.7026630 3.7026630 3.7026630 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7026630 3.7026630 3.7026630) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7026630 3.7026630 3.7026630) 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-XXXXXXHMcEF8/ffield.reax.rdx with DATE: 2010-02-19 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) = 48.75 | 48.75 | 48.75 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 4 0 3.702663 0 3.702663 0 3.702663 0.7684537 66709.436 67593.336 67593.336 67593.336 67593.336 -8.1596666e-14 -3.051374e-11 -2.9778554e-11 Loop time of 6.345e-06 on 1 procs for 0 steps with 4 atoms 204.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.345e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2402.00 ave 2402 max 2402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2402 Ave neighs/atom = 600.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.295004873612224 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6424960 3.6424960 3.6424960 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6424960 3.6424960 3.6424960) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6424960 3.6424960 3.6424960) 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-XXXXXX2Q8oz7/ffield.reax.rdx with DATE: 2010-02-19 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) = 48.75 | 48.75 | 48.75 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 4 0 3.642496 0 3.642496 0 3.642496 0.84327737 24839.99 25169.12 25169.12 25169.12 25169.12 -1.2514744e-11 -8.8971364e-12 -1.2860929e-11 Loop time of 6.947e-06 on 1 procs for 0 steps with 4 atoms 158.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.947e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2402.00 ave 2402 max 2402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2402 Ave neighs/atom = 600.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.313710790598006 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5885370 3.5885370 3.5885370 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5885370 3.5885370 3.5885370) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5885370 3.5885370 3.5885370) 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-XXXXXXcBBgh9/ffield.reax.rdx with DATE: 2010-02-19 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) = 48.75 | 48.75 | 48.75 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 4 0 3.588537 0 3.588537 0 3.588537 0.8368059 -41938.17 -42493.85 -42493.85 -42493.85 -42493.85 -3.2076791e-12 3.0519718e-11 2.7165257e-11 Loop time of 6.636e-06 on 1 procs for 0 steps with 4 atoms 211.0% 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 | | 6.636e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2498.00 ave 2498 max 2498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2498 Ave neighs/atom = 624.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.312092923290027 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5396240 3.5396240 3.5396240 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5396240 3.5396240 3.5396240) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5396240 3.5396240 3.5396240) 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-XXXXXXgFnuR8/ffield.reax.rdx with DATE: 2010-02-19 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) = 48.75 | 48.75 | 48.75 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 4 0 3.539624 0 3.539624 0 3.539624 0.73583884 -135204.1 -136995.56 -136995.56 -136995.56 -136995.56 9.2368268e-12 -3.3459402e-11 -2.9756684e-11 Loop time of 8.7e-06 on 1 procs for 0 steps with 4 atoms 149.4% 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 | | 8.7e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2498.00 ave 2498 max 2498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2498 Ave neighs/atom = 624.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.286851159254909 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.4948930 3.4948930 3.4948930 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4948930 3.4948930 3.4948930) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4948930 3.4948930 3.4948930) 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-XXXXXXOml4B5/ffield.reax.rdx with DATE: 2010-02-19 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) = 48.75 | 48.75 | 48.75 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 4 0 3.494893 0 3.494893 0 3.494893 0.53670314 -249072.7 -252372.91 -252372.91 -252372.91 -252372.91 -1.3344605e-11 -6.9951816e-11 -2.4725025e-11 Loop time of 6.295e-06 on 1 procs for 0 steps with 4 atoms 127.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.295e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2690.00 ave 2690 max 2690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2690 Ave neighs/atom = 672.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.237067233831459 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.4536850 3.4536850 3.4536850 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4536850 3.4536850 3.4536850) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4536850 3.4536850 3.4536850) 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) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXt2JRv9/ffield.reax.rdx with DATE: 2010-02-19 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) = 48.75 | 48.75 | 48.75 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: 104 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 3.453685 0 3.453685 0 3.453685 0.24367689 -375341.68 -380314.95 -380314.95 -380314.95 -380314.95 -1.5611193e-11 1.2956827e-11 1.0789801e-10 Loop time of 6.725e-06 on 1 procs for 0 steps with 4 atoms 193.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.725e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2722.00 ave 2722 max 2722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722 Ave neighs/atom = 680.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.163810671119031 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.4154860 3.4154860 3.4154860 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4154860 3.4154860 3.4154860) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4154860 3.4154860 3.4154860) 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-XXXXXXB7JGr9/ffield.reax.rdx with DATE: 2010-02-19 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) = 67.70 | 67.70 | 67.70 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: 112 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 3.415486 0 3.415486 0 3.415486 -0.13149587 -503839.14 -510515.01 -510515.01 -510515.01 -510515.01 4.8253742e-12 2.2025617e-10 1.1417792e-10 Loop time of 6.996e-06 on 1 procs for 0 steps with 4 atoms 200.1% 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 | | 6.996e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2722.00 ave 2722 max 2722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722 Ave neighs/atom = 680.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.070017480722604 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.3798850 3.3798850 3.3798850 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3798850 3.3798850 3.3798850) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3798850 3.3798850 3.3798850) 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-XXXXXXCWdu15/ffield.reax.rdx with DATE: 2010-02-19 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) = 67.70 | 67.70 | 67.70 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal WARNING: Too many warnings: 120 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 3.379885 0 3.379885 0 3.379885 -0.57136026 -623874.46 -632140.8 -632140.8 -632140.8 -632140.8 2.0078943e-11 2.5338653e-11 -3.430135e-11 Loop time of 6.635e-06 on 1 procs for 0 steps with 4 atoms 150.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.635e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3058.00 ave 3058 max 3058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3058 Ave neighs/atom = 764.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.039948615772815 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.3465520 3.3465520 3.3465520 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3465520 3.3465520 3.3465520) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3465520 3.3465520 3.3465520) 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-XXXXXXpiZoU7/ffield.reax.rdx with DATE: 2010-02-19 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) = 67.70 | 67.70 | 67.70 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: 128 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 3.346552 0 3.346552 0 3.346552 -1.0548789 -725613.83 -735228.21 -735228.21 -735228.21 -735228.21 3.1264187e-11 -1.2286568e-10 -1.8844662e-10 Loop time of 6.575e-06 on 1 procs for 0 steps with 4 atoms 136.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.575e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3058.00 ave 3058 max 3058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3058 Ave neighs/atom = 764.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.160828266429737 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.3152150 3.3152150 3.3152150 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3152150 3.3152150 3.3152150) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3152150 3.3152150 3.3152150) 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-XXXXXX8CxXk9/ffield.reax.rdx with DATE: 2010-02-19 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) = 67.70 | 67.70 | 67.70 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: 136 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 3.315215 0 3.315215 0 3.315215 -1.5597391 -801222.67 -811838.87 -811838.87 -811838.87 -811838.87 7.8957272e-11 1.3193065e-10 3.8362369e-11 Loop time of 6.815e-06 on 1 procs for 0 steps with 4 atoms 293.5% 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 | | 6.815e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3154.00 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3154 Ave neighs/atom = 788.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.287043333297955 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.2856480 3.2856480 3.2856480 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2856480 3.2856480 3.2856480) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2856480 3.2856480 3.2856480) 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-XXXXXXnvgjs7/ffield.reax.rdx with DATE: 2010-02-19 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) = 67.70 | 67.70 | 67.70 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 4 0 3.285648 0 3.285648 0 3.285648 -2.0643902 -845599.52 -856803.71 -856803.71 -856803.71 -856803.71 -1.2426501e-10 4.0945782e-10 7.8554685e-11 Loop time of 6.455e-06 on 1 procs for 0 steps with 4 atoms 170.4% 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 | | 6.455e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3154.00 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3154 Ave neighs/atom = 788.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.413206104791234 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.2576620 3.2576620 3.2576620 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2576620 3.2576620 3.2576620) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2576620 3.2576620 3.2576620) 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-XXXXXXKuRPo9/ffield.reax.rdx with DATE: 2010-02-19 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) = 68.47 | 68.47 | 68.47 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: 152 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 3.257662 0 3.257662 0 3.257662 -2.5496702 -856694.36 -868045.56 -868045.56 -868045.56 -868045.56 9.1991233e-12 1.0359929e-10 -8.8786081e-10 Loop time of 6.695e-06 on 1 procs for 0 steps with 4 atoms 149.4% 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 | | 6.695e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3538.00 ave 3538 max 3538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3538 Ave neighs/atom = 884.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.5345260901022 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.2310970 3.2310970 3.2310970 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2310970 3.2310970 3.2310970) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2310970 3.2310970 3.2310970) 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-XXXXXXM90oX7/ffield.reax.rdx with DATE: 2010-02-19 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) = 68.47 | 68.47 | 68.47 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal WARNING: Too many warnings: 160 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 3.231097 0 3.231097 0 3.231097 -2.9999631 -835451.68 -846521.42 -846521.42 -846521.42 -846521.42 -7.8309032e-11 4.3107384e-10 1.7110652e-10 Loop time of 6.565e-06 on 1 procs for 0 steps with 4 atoms 198.0% 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 | | 6.565e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3538.00 ave 3538 max 3538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3538 Ave neighs/atom = 884.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.647099314907932 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.2058140 3.2058140 3.2058140 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2058140 3.2058140 3.2058140) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2058140 3.2058140 3.2058140) 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-XXXXXXL7UB67/ffield.reax.rdx with DATE: 2010-02-19 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) = 68.47 | 68.47 | 68.47 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: 168 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 3.205814 0 3.205814 0 3.205814 -3.4038813 -785451.05 -795858.28 -795858.28 -795858.28 -795858.28 -2.1778401e-10 -6.8721303e-11 -5.2969441e-10 Loop time of 1.2329e-05 on 1 procs for 0 steps with 4 atoms 129.8% 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 | | 1.233e-05 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3730.00 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3730 Ave neighs/atom = 932.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.74807887091536 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1816970 3.1816970 3.1816970 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1816970 3.1816970 3.1816970) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1816970 3.1816970 3.1816970) 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-XXXXXXIXYgM5/ffield.reax.rdx with DATE: 2010-02-19 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) = 68.47 | 68.47 | 68.47 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: 176 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 3.181697 0 3.181697 0 3.181697 -3.7543546 -712374.9 -721813.87 -721813.87 -721813.87 -721813.87 7.3090368e-12 3.4170002e-11 -3.6404445e-11 Loop time of 1.0876e-05 on 1 procs for 0 steps with 4 atoms 165.5% 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 | | 1.088e-05 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3730.00 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3730 Ave neighs/atom = 932.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.835697193866735 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1586420 3.1586420 3.1586420 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1586420 3.1586420 3.1586420) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1586420 3.1586420 3.1586420) 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-XXXXXX2cG168/ffield.reax.rdx with DATE: 2010-02-19 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) = 68.47 | 68.47 | 68.47 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: 184 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 3.158642 0 3.158642 0 3.158642 -4.0485842 -623368.04 -631627.67 -631627.67 -631627.67 -631627.67 1.1211747e-10 -4.2854221e-10 3.4071867e-10 Loop time of 6.224e-06 on 1 procs for 0 steps with 4 atoms 192.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.224e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3730.00 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3730 Ave neighs/atom = 932.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.909254602962895 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1365600 3.1365600 3.1365600 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1365600 3.1365600 3.1365600) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1365600 3.1365600 3.1365600) 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-XXXXXX8S3nC8/ffield.reax.rdx with DATE: 2010-02-19 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) = 68.47 | 68.47 | 68.47 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: 192 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 3.13656 0 3.13656 0 3.13656 -4.2875303 -526427.48 -533402.64 -533402.64 -533402.64 -533402.64 -1.2179905e-10 -1.0915856e-10 -3.9321917e-10 Loop time of 7.246e-06 on 1 procs for 0 steps with 4 atoms 220.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.246e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3826.00 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3826 Ave neighs/atom = 956.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.968991128156784 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1142360 3.1142360 3.1142360 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1142360 3.1142360 3.1142360) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1142360 3.1142360 3.1142360) 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-XXXXXXsvFt98/ffield.reax.rdx with DATE: 2010-02-19 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) = 68.47 | 68.47 | 68.47 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal WARNING: Too many warnings: 200 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 3.114236 0 3.114236 0 3.114236 -3.1474982 315034.26 319208.46 319208.46 319208.46 319208.46 -7.963681e-12 5.3025221e-10 7.8907368e-10 Loop time of 6.776e-06 on 1 procs for 0 steps with 4 atoms 250.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.776e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3826.00 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3826 Ave neighs/atom = 956.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.683983099982025 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.0912310 3.0912310 3.0912310 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0912310 3.0912310 3.0912310) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0912310 3.0912310 3.0912310) 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-XXXXXXxQWqW7/ffield.reax.rdx with DATE: 2010-02-19 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) = 68.47 | 68.47 | 68.47 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: 208 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 3.091231 0 3.091231 0 3.091231 -2.9680571 537780.18 544905.76 544905.76 544905.76 544905.76 0.00017435083 1.2358016e-10 1.0299317e-09 Loop time of 6.715e-06 on 1 procs for 0 steps with 4 atoms 238.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.715e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3826.00 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3826 Ave neighs/atom = 956.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.639122828669385 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.0675020 3.0675020 3.0675020 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0675020 3.0675020 3.0675020) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0675020 3.0675020 3.0675020) 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-XXXXXXhhZd08/ffield.reax.rdx with DATE: 2010-02-19 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) = 68.47 | 68.47 | 68.47 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 4 0 3.067502 0 3.067502 0 3.067502 -2.6930016 745981.82 755866.08 755866.07 755866.08 755866.08 -0.0044669345 -2.7425078e-10 2.4307139e-10 Loop time of 6.886e-06 on 1 procs for 0 steps with 4 atoms 261.4% 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 | | 6.886e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3826.00 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3826 Ave neighs/atom = 956.50000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.570358943911557 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.0430020 3.0430020 3.0430020 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0430020 3.0430020 3.0430020) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0430020 3.0430020 3.0430020) 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-XXXXXX3BPIN8/ffield.reax.rdx with DATE: 2010-02-19 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) = 69.23 | 69.23 | 69.23 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: 224 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 3.043002 0 3.043002 0 3.043002 -2.3306251 914904.48 927026.96 927026.96 927026.96 927026.96 -0.00049460146 8.4852583e-10 9.054994e-10 Loop time of 6.284e-06 on 1 procs for 0 steps with 4 atoms 143.2% 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 | | 6.284e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4210.00 ave 4210 max 4210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4210 Ave neighs/atom = 1052.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.479764834885762 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.0176790 3.0176790 3.0176790 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0176790 3.0176790 3.0176790) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0176790 3.0176790 3.0176790) 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-XXXXXXlmupZ7/ffield.reax.rdx with DATE: 2010-02-19 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) = 69.23 | 69.23 | 69.23 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: 232 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 3.017679 0 3.017679 0 3.017679 -1.9020432 1012910.4 1026331.4 1026331.4 1026331.4 1026331.4 -2.451169e-06 1.245487e-10 3.5191558e-10 Loop time of 6.375e-06 on 1 procs for 0 steps with 4 atoms 156.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.375e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4210.00 ave 4210 max 4210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4210 Ave neighs/atom = 1052.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.372619362647002 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.9914760 2.9914760 2.9914760 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9914760 2.9914760 2.9914760) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9914760 2.9914760 2.9914760) 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-XXXXXXxYYhT6/ffield.reax.rdx with DATE: 2010-02-19 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) = 94.43 | 94.43 | 94.43 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal WARNING: Too many warnings: 240 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.991476 0 2.991476 0 2.991476 -1.4447824 1003244.9 1016537.9 1016537.9 1016537.9 1016538 0.000674967 -1.8457261e-10 -1.3944216e-09 Loop time of 6.435e-06 on 1 procs for 0 steps with 4 atoms 202.0% 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 | | 6.435e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426.00 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4234.00 ave 4234 max 4234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4234 Ave neighs/atom = 1058.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.258304139582687 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.9643310 2.9643310 2.9643310 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9643310 2.9643310 2.9643310) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9643310 2.9643310 2.9643310) 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-XXXXXXk5jbi6/ffield.reax.rdx with DATE: 2010-02-19 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) = 94.43 | 94.43 | 94.43 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: 248 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.964331 0 2.964331 0 2.964331 -1.0174235 838375.3 849483.77 849483.77 849483.77 849483.78 -0.0026379625 -2.4223446e-12 -2.0950674e-10 Loop time of 6.855e-06 on 1 procs for 0 steps with 4 atoms 131.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.855e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426.00 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4234.00 ave 4234 max 4234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4234 Ave neighs/atom = 1058.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.151464433984177 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.9361710 2.9361710 2.9361710 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9361710 2.9361710 2.9361710) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9361710 2.9361710 2.9361710) 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-XXXXXXm0FCh7/ffield.reax.rdx with DATE: 2010-02-19 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) = 95.19 | 95.19 | 95.19 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: 256 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.936171 0 2.936171 0 2.936171 -0.70540162 466784.93 472969.83 472969.74 472969.74 472970.02 -2.0726254e-10 -1.0850341e-09 -1.5305222e-09 Loop time of 6.665e-06 on 1 procs for 0 steps with 4 atoms 150.0% 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 | | 6.665e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426.00 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4618.00 ave 4618 max 4618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4618 Ave neighs/atom = 1154.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0734589563521632 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.9069190 2.9069190 2.9069190 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9069190 2.9069190 2.9069190) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9069190 2.9069190 2.9069190) 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-XXXXXXxizeo9/ffield.reax.rdx with DATE: 2010-02-19 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) = 95.19 | 95.19 | 95.19 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: 264 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.906919 0 2.906919 0 2.906919 -0.61679242 -121214.01 -122820.1 -122820.12 -122820.12 -122820.05 -0.0013282262 1.550447e-09 4.0482394e-10 Loop time of 1.1307e-05 on 1 procs for 0 steps with 4 atoms 141.5% 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 | | 1.131e-05 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426.00 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4810.00 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4810 Ave neighs/atom = 1202.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0513066560176983 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8764870 2.8764870 2.8764870 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8764870 2.8764870 2.8764870) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8764870 2.8764870 2.8764870) 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-XXXXXXA7fzk6/ffield.reax.rdx with DATE: 2010-02-19 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) = 95.19 | 95.19 | 95.19 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: 272 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.876487 0 2.876487 0 2.876487 -0.8314557 -729340.26 -739004.02 -739004.03 -739004.02 -739004 -0.021652644 -4.5324389e-10 -2.0612069e-09 Loop time of 7.036e-06 on 1 procs for 0 steps with 4 atoms 170.6% 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 | | 7.036e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426.00 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4810.00 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4810 Ave neighs/atom = 1202.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.104972475895553 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8447750 2.8447750 2.8447750 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8447750 2.8447750 2.8447750) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8447750 2.8447750 2.8447750) 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-XXXXXXgSCem9/ffield.reax.rdx with DATE: 2010-02-19 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) = 95.19 | 95.19 | 95.19 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal WARNING: Too many warnings: 280 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.844775 0 2.844775 0 2.844775 -1.2111873 -572894.27 -580485.12 -580485.12 -580485.12 -580485.11 0.0003462453 -1.5407376e-09 -2.5483456e-09 Loop time of 6.666e-06 on 1 procs for 0 steps with 4 atoms 165.0% 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 | | 6.666e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426.00 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5002.00 ave 5002 max 5002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5002 Ave neighs/atom = 1250.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.199905367923439 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8116710 2.8116710 2.8116710 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8116710 2.8116710 2.8116710) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8116710 2.8116710 2.8116710) 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-XXXXXXppvo95/ffield.reax.rdx with DATE: 2010-02-19 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) = 95.96 | 95.96 | 95.96 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 4 0 2.811671 0 2.811671 0 2.811671 -1.0129531 -1540751.9 -1561166.8 -1561166.8 -1561166.8 -1561166.8 -1.0839202e-06 -1.6387394e-09 2.1003226e-10 Loop time of 6.686e-06 on 1 procs for 0 steps with 4 atoms 179.5% 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 | | 6.686e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426.00 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5146.00 ave 5146 max 5146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5146 Ave neighs/atom = 1286.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.150346831631994 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.7770460 2.7770460 2.7770460 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7770460 2.7770460 2.7770460) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7770460 2.7770460 2.7770460) 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-XXXXXX9W4A65/ffield.reax.rdx with DATE: 2010-02-19 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) = 96.73 | 96.73 | 96.73 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: 296 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.777046 0 2.777046 0 2.777046 2.0176631 28195372 28568961 28568961 28568961 28568961 -0.0076544637 -3.6448089e-09 1.8654082e-08 Loop time of 6.666e-06 on 1 procs for 0 steps with 4 atoms 180.0% 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 | | 6.666e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426.00 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5626.00 ave 5626 max 5626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5626 Ave neighs/atom = 1406.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.607307212339963 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.7407560 2.7407560 2.7407560 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7407560 2.7407560 2.7407560) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7407560 2.7407560 2.7407560) 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-XXXXXXMNf8e9/ffield.reax.rdx with DATE: 2010-02-19 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) = 96.74 | 96.74 | 96.74 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: 304 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.740756 0 2.740756 0 2.740756 11.540223 1757231.8 1780515.1 1780515.1 1780515.1 1780515.1 -5.6206583e-11 -1.9322307e-10 2.8939345e-10 Loop time of 6.525e-06 on 1 procs for 0 steps with 4 atoms 183.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.525e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426.00 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5722.00 ave 5722 max 5722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5722 Ave neighs/atom = 1430.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 2.98794709095019 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.7026300 2.7026300 2.7026300 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7026300 2.7026300 2.7026300) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7026300 2.7026300 2.7026300) 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-XXXXXX0JMtt9/ffield.reax.rdx with DATE: 2010-02-19 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) = 119.7 | 119.7 | 119.7 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: 312 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.70263 0 2.70263 0 2.70263 12.530197 1946306.6 1972095.2 1972095.2 1972095.2 1972095.2 6.8034807e-11 -1.0571429e-10 -2.1952835e-10 Loop time of 6.385e-06 on 1 procs for 0 steps with 4 atoms 172.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.385e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426.00 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5914.00 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5914 Ave neighs/atom = 1478.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 3.23544078491161 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.6624740 2.6624740 2.6624740 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6624740 2.6624740 2.6624740) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6624740 2.6624740 2.6624740) 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-XXXXXXE0tqH9/ffield.reax.rdx with DATE: 2010-02-19 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) = 161.6 | 161.6 | 161.6 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal WARNING: Too many warnings: 320 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.662474 0 2.662474 0 2.662474 13.658383 2174850.2 2203667 2203667 2203667 2203667 5.6799047e-11 -6.7340877e-10 -8.9404295e-10 Loop time of 7.568e-06 on 1 procs for 0 steps with 4 atoms 198.2% 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 | | 7.568e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4626.00 ave 4626 max 4626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6010.00 ave 6010 max 6010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6010 Ave neighs/atom = 1502.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 3.51748721365376 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.6200590 2.6200590 2.6200590 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6200590 2.6200590 2.6200590) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6200590 2.6200590 2.6200590) 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-XXXXXXSdzj47/ffield.reax.rdx with DATE: 2010-02-19 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) = 161.6 | 161.6 | 161.6 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: 328 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.620059 0 2.620059 0 2.620059 14.953856 2447345.3 2479772.6 2479772.6 2479772.6 2479772.6 3.0457343e-11 -3.334906e-10 -3.6098676e-10 Loop time of 6.816e-06 on 1 procs for 0 steps with 4 atoms 146.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.816e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4626.00 ave 4626 max 4626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6202.00 ave 6202 max 6202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6202 Ave neighs/atom = 1550.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 3.84135542429279 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.5751150 2.5751150 2.5751150 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5751150 2.5751150 2.5751150) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5751150 2.5751150 2.5751150) 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-XXXXXXcnfij5/ffield.reax.rdx with DATE: 2010-02-19 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) = 163.1 | 163.1 | 163.1 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: 336 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.575115 0 2.575115 0 2.575115 16.453893 2776009.2 2812791.4 2812791.4 2812791.4 2812791.4 1.2759771e-10 1.5548041e-09 9.4939057e-10 Loop time of 7.136e-06 on 1 procs for 0 steps with 4 atoms 210.2% 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 | | 7.136e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4626.00 ave 4626 max 4626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6874.00 ave 6874 max 6874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6874 Ave neighs/atom = 1718.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 4.21636477668746 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.5273230 2.5273230 2.5273230 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5273230 2.5273230 2.5273230) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5273230 2.5273230 2.5273230) 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-XXXXXXpLiNJ7/ffield.reax.rdx with DATE: 2010-02-19 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) = 164.6 | 164.6 | 164.6 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: 344 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.527323 0 2.527323 0 2.527323 18.207195 3177629.6 3219733.2 3219733.2 3219733.2 3219733.2 -7.9856267e-11 -1.5063751e-10 -4.5067406e-10 Loop time of 6.665e-06 on 1 procs for 0 steps with 4 atoms 195.0% 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 | | 6.665e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4626.00 ave 4626 max 4626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7450.00 ave 7450 max 7450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7450 Ave neighs/atom = 1862.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 4.65469018115091 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.4762960 2.4762960 2.4762960 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4762960 2.4762960 2.4762960) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4762960 2.4762960 2.4762960) 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-XXXXXXpenam8/ffield.reax.rdx with DATE: 2010-02-19 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) = 164.6 | 164.6 | 164.6 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: 352 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.476296 0 2.476296 0 2.476296 20.27875 3675843.1 3724548 3724548 3724548 3724548 4.9186336e-10 -3.7837325e-10 8.2791344e-10 Loop time of 6.835e-06 on 1 procs for 0 steps with 4 atoms 190.2% 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 | | 6.835e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4626.00 ave 4626 max 4626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7450.00 ave 7450 max 7450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7450 Ave neighs/atom = 1862.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 5.17257898371999 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.4215650 2.4215650 2.4215650 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4215650 2.4215650 2.4215650) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4215650 2.4215650 2.4215650) 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-XXXXXXK63jB8/ffield.reax.rdx with DATE: 2010-02-19 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) = 166.2 | 166.2 | 166.2 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 4 0 2.421565 0 2.421565 0 2.421565 22.756813 4304725.3 4361763 4361763 4361763 4361763 5.7981644e-12 1.0443033e-09 8.7226114e-10 Loop time of 6.576e-06 on 1 procs for 0 steps with 4 atoms 197.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.576e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4626.00 ave 4626 max 4626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8362.00 ave 8362 max 8362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8362 Ave neighs/atom = 2090.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 5.79209466944291 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.3625480 2.3625480 2.3625480 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3625480 2.3625480 2.3625480) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3625480 2.3625480 2.3625480) 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-XXXXXX6o6qz7/ffield.reax.rdx with DATE: 2010-02-19 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) = 219.9 | 219.9 | 219.9 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: 368 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.362548 0 2.362548 0 2.362548 25.764332 5114937.4 5182710.3 5182710.3 5182710.3 5182710.3 2.8936445e-10 -2.685892e-10 -1.2009471e-09 Loop time of 7.127e-06 on 1 procs for 0 steps with 4 atoms 182.4% 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 | | 7.127e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6080.00 ave 6080 max 6080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8674.00 ave 8674 max 8674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8674 Ave neighs/atom = 2168.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 6.54397435409434 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.2985180 2.2985180 2.2985180 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2985180 2.2985180 2.2985180) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2985180 2.2985180 2.2985180) 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-XXXXXXU7Qeh5/ffield.reax.rdx with DATE: 2010-02-19 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) = 221.4 | 221.4 | 221.4 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: 376 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.298518 0 2.298518 0 2.298518 29.476964 6184340.7 6266283.2 6266283.2 6266283.2 6266283.2 -6.334303e-10 -4.194554e-10 -2.2610055e-10 Loop time of 7.337e-06 on 1 procs for 0 steps with 4 atoms 163.6% 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 | | 7.337e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6080.00 ave 6080 max 6080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9378.00 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9378 Ave neighs/atom = 2344.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 7.47213254111499 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.2285440 2.2285440 2.2285440 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2285440 2.2285440 2.2285440) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2285440 2.2285440 2.2285440) 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-XXXXXXXPoPC9/ffield.reax.rdx with DATE: 2010-02-19 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) = 224.5 | 224.5 | 224.5 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: 384 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.228544 0 2.228544 0 2.228544 34.154219 7637696.2 7738895.7 7738895.7 7738895.7 7738895.7 -2.7057812e-10 3.5638264e-10 -3.8262657e-10 Loop time of 6.876e-06 on 1 procs for 0 steps with 4 atoms 189.1% 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 | | 6.876e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6080.00 ave 6080 max 6080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10338.0 ave 10338 max 10338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10338 Ave neighs/atom = 2584.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 8.64144626533746 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.1514070 2.1514070 2.1514070 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1514070 2.1514070 2.1514070) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1514070 2.1514070 2.1514070) 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-XXXXXXuFQwe7/ffield.reax.rdx with DATE: 2010-02-19 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) = 573.8 | 573.8 | 573.8 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: 392 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.151407 0 2.151407 0 2.151407 40.194674 9685082.5 9813409.9 9813409.9 9813409.9 9813409.9 6.1249533e-10 1.4533184e-09 -5.7249995e-10 Loop time of 6.635e-06 on 1 procs for 0 steps with 4 atoms 150.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.635e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808.00 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11586.0 ave 11586 max 11586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11586 Ave neighs/atom = 2896.5000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 10.1515598729692 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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.0654720 2.0654720 2.0654720 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0654720 2.0654720 2.0654720) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0654720 2.0654720 2.0654720) 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-XXXXXXw4MRr9/ffield.reax.rdx with DATE: 2010-02-19 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) = 580.0 | 580.0 | 580.0 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: 400 vs 100. All future warnings will be suppressed (src/thermo.cpp:422) 0 4 0 2.065472 0 2.065472 0 2.065472 48.239888 12702370 12870676 12870676 12870676 12870676 6.6459456e-10 -2.1121659e-09 -5.0482024e-09 Loop time of 6.936e-06 on 1 procs for 0 steps with 4 atoms 173.0% 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