LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 13.6678 13.6678 13.6678 Created orthogonal box = (0 0 0) to (13.6678 13.6678 13.6678) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 0.000179052 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX3X0qO6/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) 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 = 3 3 3 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: half/ghost/bin/3d/newtoff 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) = 13.06 | 13.06 | 13.06 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 13.6678 0 13.6678 0 13.6678 -0.69551794 -8.120573 -8.2281706 -8.2281706 -8.2281706 -8.2281706 -6.6085042e-16 -2.8322161e-16 -3.7762881e-16 Loop time of 2.14577e-06 on 1 procs for 0 steps with 8 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 199 ave 199 max 199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199 Ave neighs/atom = 24.875 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.000455969355466546 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 12.752 12.752 12.752 Created orthogonal box = (0 0 0) to (12.752 12.752 12.752) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 8.4877e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX1AsPv1/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) 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 = 3 3 3 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: half/ghost/bin/3d/newtoff 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) = 13.06 | 13.06 | 13.06 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 12.752006 0 12.752006 0 12.752006 -0.6991739 -17.202245 -17.430175 -17.430175 -17.430175 -17.430175 9.2994109e-16 0 -2.3248527e-16 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 199 ave 199 max 199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199 Ave neighs/atom = 24.875 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00091296378219255 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 12.1844 12.1844 12.1844 Created orthogonal box = (0 0 0) to (12.1844 12.1844 12.1844) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 8.01086e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXna0JjW/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) 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 = 3 3 3 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: half/ghost/bin/3d/newtoff 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) = 13.06 | 13.06 | 13.06 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 12.184433 0 12.184433 0 12.184433 -0.70277377 -26.502624 -26.853784 -26.853784 -26.853784 -26.853784 7.9953274e-15 8.2618383e-15 7.4623056e-15 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 199 ave 199 max 199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199 Ave neighs/atom = 24.875 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0013629475147193 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 11.7721 11.7721 11.7721 Created orthogonal box = (0 0 0) to (11.7721 11.7721 11.7721) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.41074e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJVa6lR/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 16.12 | 16.12 | 16.12 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 11.772061 0 11.772061 0 11.772061 -0.70623108 -35.528703 -35.999459 -35.999459 -35.999459 -35.999459 -3.6969825e-15 -1.5085208e-16 4.8728332e-15 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247 ave 247 max 247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247 Ave neighs/atom = 30.875 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00179511241741016 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 11.448 11.448 11.448 Created orthogonal box = (0 0 0) to (11.448 11.448 11.448) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.29289e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXvAKRyM/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 16.12 | 16.12 | 16.12 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 11.447987 0 11.447987 0 11.447987 -0.70951615 -44.015749 -44.598958 -44.598958 -44.598958 -44.598958 1.4528555e-15 1.0449934e-14 1.0449944e-14 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247 ave 247 max 247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247 Ave neighs/atom = 30.875 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0022057458929423 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 11.181 11.181 11.181 Created orthogonal box = (0 0 0) to (11.181 11.181 11.181) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.60148e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX7mseXH/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 16.12 | 16.12 | 16.12 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 11.180986 0 11.180986 0 11.180986 -0.71261778 -51.795078 -52.481363 -52.481363 -52.481363 -52.481363 -1.406556e-14 -1.8205557e-14 -1.8895332e-14 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247 ave 247 max 247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247 Ave neighs/atom = 30.875 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00259344907426817 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 10.9539 10.9539 10.9539 Created orthogonal box = (0 0 0) to (10.9539 10.9539 10.9539) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 7.00951e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXHzaBqD/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 16.12 | 16.12 | 16.12 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.953935 0 10.953935 0 10.953935 -0.7155323 -58.747393 -59.525796 -59.525796 -59.525796 -59.525796 -1.4668746e-14 -2.1978001e-15 -1.4643046e-15 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340 ave 340 max 340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340 Ave neighs/atom = 42.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0029577649257703 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 10.7564 10.7564 10.7564 Created orthogonal box = (0 0 0) to (10.7564 10.7564 10.7564) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.69685e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXTLE8Zy/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 16.12 | 16.12 | 16.12 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.756419 0 10.756419 0 10.756419 -0.71825958 -64.782631 -65.641001 -65.641001 -65.641001 -65.641001 -2.3859389e-15 -4.7101215e-15 -4.7103107e-15 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340 ave 340 max 340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340 Ave neighs/atom = 42.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00329867489362329 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 10.5816 10.5816 10.5816 Created orthogonal box = (0 0 0) to (10.5816 10.5816 10.5816) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.60419e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXPxE2Eu/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 16.12 | 16.12 | 16.12 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.581633 0 10.581633 0 10.581633 -0.72080111 -69.829326 -70.754565 -70.754565 -70.754565 -70.754565 -3.8910473e-15 3.4327044e-15 5.0602489e-15 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340 ave 340 max 340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340 Ave neighs/atom = 42.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00361636541948591 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 10.4249 10.4249 10.4249 Created orthogonal box = (0 0 0) to (10.4249 10.4249 10.4249) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.19753e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXFhn0qq/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 16.12 | 16.12 | 16.12 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.424879 0 10.424879 0 10.424879 -0.72315928 -73.828926 -74.80716 -74.80716 -74.80716 -74.80716 3.80743e-15 8.0628175e-15 8.0624019e-15 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340 ave 340 max 340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340 Ave neighs/atom = 42.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00391113676912079 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 10.2828 10.2828 10.2828 Created orthogonal box = (0 0 0) to (10.2828 10.2828 10.2828) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.29289e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXdLl9im/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 16.12 | 16.12 | 16.12 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.282784 0 10.282784 0 10.282784 -0.72533682 -76.731863 -77.74856 -77.74856 -77.74856 -77.74856 -7.8996352e-15 -1.1429757e-14 -4.3353056e-15 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340 ave 340 max 340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340 Ave neighs/atom = 42.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00418332924189604 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 10.1528 10.1528 10.1528 Created orthogonal box = (0 0 0) to (10.1528 10.1528 10.1528) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.29153e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLYlDgi/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 16.12 | 16.12 | 16.12 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.152838 0 10.152838 0 10.152838 -0.72733668 -78.495436 -79.535501 -79.535501 -79.535501 -79.535501 -4.7009424e-16 5.0572244e-15 5.0581241e-15 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340 ave 340 max 340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340 Ave neighs/atom = 42.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00443331136136992 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 10.0331 10.0331 10.0331 Created orthogonal box = (0 0 0) to (10.0331 10.0331 10.0331) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.10216e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXH5SMje/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 16.12 | 16.12 | 16.12 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 10.033127 0 10.033127 0 10.033127 -0.72916179 -79.082059 -80.129897 -80.129897 -80.129897 -80.129897 5.5093811e-15 -1.0719496e-14 -1.3585363e-14 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340 ave 340 max 340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340 Ave neighs/atom = 42.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00466145083861805 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 9.92216 9.92216 9.92216 Created orthogonal box = (0 0 0) to (9.92216 9.92216 9.92216) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.69956e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXdtoRwa/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 16.12 | 16.12 | 16.12 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.922155 0 9.922155 0 9.922155 -0.7308151 -78.458202 -79.497774 -79.497774 -79.497774 -79.497774 5.1034979e-15 7.0771332e-15 1.1520825e-14 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340 ave 340 max 340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340 Ave neighs/atom = 42.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00486811388118004 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 9.81873 9.81873 9.81873 Created orthogonal box = (0 0 0) to (9.81873 9.81873 9.81873) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 7.00951e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXxoMIW6/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 16.12 | 16.12 | 16.12 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.818732 0 9.818732 0 9.818732 -0.73229943 -76.593574 -77.608439 -77.608439 -77.608439 -77.608439 4.1220622e-15 -5.0451494e-15 3.6087938e-15 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340 ave 340 max 340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340 Ave neighs/atom = 42.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0050536555127398 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 9.7219 9.7219 9.7219 Created orthogonal box = (0 0 0) to (9.7219 9.7219 9.7219) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.00679e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXxH1ky3/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 16.12 | 16.12 | 16.12 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.721898 0 9.721898 0 9.721898 -0.7336175 -73.460609 -74.433962 -74.433962 -74.433962 -74.433962 2.1724195e-16 -1.3567375e-15 5.4679389e-15 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532 Ave neighs/atom = 66.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0052184139770943 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 9.63086 9.63086 9.63086 Created orthogonal box = (0 0 0) to (9.63086 9.63086 9.63086) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.07832e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXd32cm0/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 16.12 | 16.12 | 16.12 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.630861 0 9.630861 0 9.630861 -0.73477196 -69.033757 -69.948454 -69.948454 -69.948454 -69.948454 2.8459642e-15 -5.2492228e-15 1.7623897e-15 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532 Ave neighs/atom = 66.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00536272234456654 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 9.54497 9.54497 9.54497 Created orthogonal box = (0 0 0) to (9.54497 9.54497 9.54497) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 9.29832e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXd8xXlX/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.544968 0 9.544968 0 9.544968 -0.73576531 -63.289471 -64.128056 -64.128056 -64.128056 -64.128056 -2.5748352e-15 2.9667991e-15 7.9605501e-15 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532 Ave neighs/atom = 66.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00548689101511342 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 9.46367 9.46367 9.46367 Created orthogonal box = (0 0 0) to (9.46367 9.46367 9.46367) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 7.31945e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXAMHEuU/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.463668 0 9.463668 0 9.463668 -0.73659996 -56.205597 -56.950321 -56.950321 -56.950321 -56.950321 -6.185821e-14 -5.6736872e-14 -5.5314895e-14 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532 Ave neighs/atom = 66.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00559122161837942 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 9.38649 9.38649 9.38649 Created orthogonal box = (0 0 0) to (9.38649 9.38649 9.38649) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.81606e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXYYjRLR/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.386494 0 9.386494 0 9.386494 -0.7372782 -47.761234 -48.39407 -48.39407 -48.39407 -48.39407 -6.908245e-14 -6.6463793e-14 -6.5580281e-14 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532 Ave neighs/atom = 66.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00567600143515441 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 9.31305 9.31305 9.31305 Created orthogonal box = (0 0 0) to (9.31305 9.31305 9.31305) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.60419e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXudSd8O/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.313048 0 9.313048 0 9.313048 -0.73780221 -37.936736 -38.439398 -38.439398 -38.439398 -38.439398 2.682967e-14 2.503916e-14 2.4880626e-14 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532 Ave neighs/atom = 66.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0057415030140508 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 9.24299 9.24299 9.24299 Created orthogonal box = (0 0 0) to (9.24299 9.24299 9.24299) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.88894e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXcuxQzM/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.242986 0 9.242986 0 9.242986 -0.73817409 -26.7133 -27.067251 -27.067251 -27.067251 -27.067251 1.1676993e-13 1.1552982e-13 1.1543443e-13 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532 Ave neighs/atom = 66.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00578798768825267 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 9.17601 9.17601 9.17601 Created orthogonal box = (0 0 0) to (9.17601 9.17601 9.17601) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.60284e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX0jXJ6J/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.17601 0 9.17601 0 9.17601 -0.73839582 -14.073036 -14.259504 -14.259504 -14.259504 -14.259504 -6.7523691e-14 -6.434774e-14 -7.2625199e-14 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660 Ave neighs/atom = 82.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00581570442379654 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 9.11186 9.11186 9.11186 Created orthogonal box = (0 0 0) to (9.11186 9.11186 9.11186) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.10352e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX4jH5IH/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.11186 0 9.11186 0 9.11186 -0.73846932 0.0011149805 0.001129754 0.001129754 0.001129754 0.001129754 7.5374728e-15 -4.2516525e-15 -4.8789454e-15 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660 Ave neighs/atom = 82.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00582489121420979 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 9.06819 9.06819 9.06819 Created orthogonal box = (0 0 0) to (9.06819 9.06819 9.06819) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.57899e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXsugzxF/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.068188 0 9.068188 0 9.068188 -0.73843299 10.799188 10.942277 10.942277 10.942277 10.942277 1.0606662e-16 -8.6873617e-16 -5.3639407e-15 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 157.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660 Ave neighs/atom = 82.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00582035094410605 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 9.02223 9.02223 9.02223 Created orthogonal box = (0 0 0) to (9.02223 9.02223 9.02223) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.91278e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXMyFfyD/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 9.022225 0 9.022225 0 9.022225 -0.73831207 23.325105 23.634162 23.634162 23.634162 23.634162 -1.6131826e-13 -1.0749081e-13 -1.1307048e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660 Ave neighs/atom = 82.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00580523569753016 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 8.97372 8.97372 8.97372 Created orthogonal box = (0 0 0) to (8.97372 8.97372 8.97372) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.60284e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX8CtoEB/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.973718 0 8.973718 0 8.973718 -0.73808484 37.940843 38.443559 38.443559 38.443559 38.443559 -1.0543339e-13 -8.6081261e-14 -9.214802e-14 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660 Ave neighs/atom = 82.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00577683238795917 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 8.92237 8.92237 8.92237 Created orthogonal box = (0 0 0) to (8.92237 8.92237 8.92237) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.79221e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXk46gQz/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.922368 0 8.922368 0 8.922368 -0.73772323 55.109132 55.839328 55.839328 55.839328 55.839328 -1.1979936e-13 -1.1640046e-13 -1.398163e-13 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660 Ave neighs/atom = 82.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00573163099378179 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 8.86782 8.86782 8.86782 Created orthogonal box = (0 0 0) to (8.86782 8.86782 8.86782) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 7.79629e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUpAn7x/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.86782 0 8.86782 0 8.86782 -0.73719047 75.429037 76.428471 76.428471 76.428471 76.428471 8.0063726e-14 1.3122155e-13 1.1080595e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660 Ave neighs/atom = 82.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00566503564921192 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 8.80965 8.80965 8.80965 Created orthogonal box = (0 0 0) to (8.80965 8.80965 8.80965) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.91414e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXYTlTtw/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.809651 0 8.809651 0 8.809651 -0.7364378 99.686655 101.0075 101.0075 101.0075 101.0075 1.6126011e-13 2.4306351e-13 2.5416894e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660 Ave neighs/atom = 82.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00557095157857454 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 8.74734 8.74734 8.74734 Created orthogonal box = (0 0 0) to (8.74734 8.74734 8.74734) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.38826e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXc7DHVu/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.747344 0 8.747344 0 8.747344 -0.73539946 128.93421 130.64258 130.64258 130.64258 130.64258 -1.5352128e-13 -2.687776e-13 -2.8086483e-13 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660 Ave neighs/atom = 82.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00544115982428367 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 8.68027 8.68027 8.68027 Created orthogonal box = (0 0 0) to (8.68027 8.68027 8.68027) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.69685e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXOKAIst/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.680266 0 8.680266 0 8.680266 -0.73398531 164.60442 166.78543 166.78543 166.78543 166.78543 2.1721689e-14 6.9795033e-15 -1.3797764e-14 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660 Ave neighs/atom = 82.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00526439037122842 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 8.60763 8.60763 8.60763 Created orthogonal box = (0 0 0) to (8.60763 8.60763 8.60763) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.88894e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXEhA44r/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.607625 0 8.607625 0 8.607625 -0.73206905 208.69473 211.45994 211.45994 211.45994 211.45994 -2.4052713e-13 -1.5586309e-13 -2.0483311e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660 Ave neighs/atom = 82.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00502485846444767 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 8.52842 8.52842 8.52842 Created orthogonal box = (0 0 0) to (8.52842 8.52842 8.52842) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.60148e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXgMtwMq/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.528415 0 8.528415 0 8.528415 -0.72946959 264.06168 267.5605 267.5605 267.5605 267.5605 2.1551176e-13 2.217414e-13 2.0430325e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660 Ave neighs/atom = 82.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0046999253091993 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 8.44133 8.44133 8.44133 Created orthogonal box = (0 0 0) to (8.44133 8.44133 8.44133) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.1008e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXejcmyp/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.441328 0 8.441328 0 8.441328 -0.72591956 334.91989 339.35758 339.35758 339.35758 339.35758 -2.4158692e-13 -2.1274576e-13 -2.2872549e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 756 ave 756 max 756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756 Ave neighs/atom = 94.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00425617189082204 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 8.34462 8.34462 8.34462 Created orthogonal box = (0 0 0) to (8.34462 8.34462 8.34462) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.88758e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQpF6oo/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.344621 0 8.344621 0 8.344621 -0.72101058 427.72035 433.38765 433.38765 433.38765 433.38765 -1.1822954e-14 1.4083834e-13 1.1086612e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 756 ave 756 max 756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756 Ave neighs/atom = 94.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00364254871370655 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 8.23591 8.23591 8.23591 Created orthogonal box = (0 0 0) to (8.23591 8.23591 8.23591) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.60148e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX2NA2kn/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.235905 0 8.235905 0 8.235905 -0.71409254 552.78294 560.10731 560.10731 560.10731 560.10731 1.789859e-13 2.272854e-13 3.1056225e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 756 ave 756 max 756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756 Ave neighs/atom = 94.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.00277779394870842 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 8.11177 8.11177 8.11177 Created orthogonal box = (0 0 0) to (8.11177 8.11177 8.11177) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.79221e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXOUwemm/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 20.37 | 20.37 | 20.37 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 8.111766 0 8.111766 0 8.111766 -0.70407443 727.58068 737.22113 737.22113 737.22113 737.22113 3.1866084e-14 -9.0997567e-14 -2.2580042e-16 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 948 ave 948 max 948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 948 Ave neighs/atom = 118.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.0015255304940328 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 7.96709 7.96709 7.96709 Created orthogonal box = (0 0 0) to (7.96709 7.96709 7.96709) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.60148e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXe4wJsl/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 25.88 | 25.88 | 25.88 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.967094 0 7.967094 0 7.967094 -0.68899924 983.88326 996.91971 996.91971 996.91971 996.91971 -1.1320478e-14 -7.2331896e-14 -3.7405243e-13 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 948 ave 948 max 948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 948 Ave neighs/atom = 118.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.000358868129855208 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 7.79373 7.79373 7.79373 Created orthogonal box = (0 0 0) to (7.79373 7.79373 7.79373) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.60148e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXuOQQEk/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 25.88 | 25.88 | 25.88 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.793725 0 7.793725 0 7.793725 -0.66502822 1385.2702 1403.625 1403.625 1403.625 1403.625 1.1723718e-12 9.7786759e-13 9.5953735e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 314.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 948 ave 948 max 948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 948 Ave neighs/atom = 118.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.00335524562046996 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 7.57738 7.57738 7.57738 Created orthogonal box = (0 0 0) to (7.57738 7.57738 7.57738) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.60148e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX8gAg5j/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 25.88 | 25.88 | 25.88 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.577383 0 7.577383 0 7.577383 -0.62362292 2077.3983 2104.9238 2104.9238 2104.9238 2104.9238 1.3044895e-12 8.6628231e-13 9.1467147e-13 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1140 ave 1140 max 1140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1140 Ave neighs/atom = 142.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.00853090866643745 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 7.28949 7.28949 7.28949 Created orthogonal box = (0 0 0) to (7.28949 7.28949 7.28949) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.69685e-05 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX8bSQAj/ffield.reax.AB with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff 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) = 25.88 | 25.88 | 25.88 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.28949 0 7.28949 0 7.28949 -0.54178438 3470.6374 3516.6233 3516.6233 3516.6233 3516.6233 1.4435813e-12 9.3547186e-13 1.3853221e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1236 ave 1236 max 1236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1236 Ave neighs/atom = 154.5 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.0187607254445876 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:00