LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.3200600 4.3200600 4.3200600 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3200600 4.3200600 4.3200600) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3200600 4.3200600 4.3200600) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_884076133432_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.583 | 7.583 | 7.583 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.32006 0 4.32006 0 4.32006 -1.7192335 -74666.704 -74666.704 -74666.704 -74666.704 -74666.704 2.2062324e-12 -4.4124647e-12 -4.4124647e-12 Loop time of 2.912e-06 on 1 procs for 0 steps with 2 atoms 103.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.912e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187.000 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50.0000 ave 50 max 50 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50 Ave neighs/atom = 25.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.859616771897665 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0306000 4.0306000 4.0306000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0306000 4.0306000 4.0306000) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0306000 4.0306000 4.0306000) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.583 | 7.583 | 7.583 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 4.0306 0 4.0306 0 4.0306 -2.6345028 -123536.33 -123536.33 -123536.33 -123536.33 -123536.33 0 0 0 Loop time of 1.857e-06 on 1 procs for 0 steps with 2 atoms 107.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.857e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187.000 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58.0000 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.31725141848305 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8512040 3.8512040 3.8512040 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8512040 3.8512040 3.8512040) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8512040 3.8512040 3.8512040) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.583 | 7.583 | 7.583 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.851204 0 3.851204 0 3.851204 -3.3809096 -164555.19 -164555.19 -164555.19 -164555.19 -164555.19 0 1.2456356e-11 1.2456356e-11 Loop time of 1.873e-06 on 1 procs for 0 steps with 2 atoms 106.8% 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 | | 1.873e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187.000 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58.0000 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.69045481927081 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.7208640 3.7208640 3.7208640 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7208640 3.7208640 3.7208640) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7208640 3.7208640 3.7208640) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.583 | 7.583 | 7.583 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.720864 0 3.720864 0 3.720864 -4.0152598 -198995.05 -198995.05 -198995.05 -198995.05 -198995.05 0 0 0 Loop time of 1.772e-06 on 1 procs for 0 steps with 2 atoms 112.9% 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 | | 1.772e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187.000 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58.0000 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.00762989417019 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6184320 3.6184320 3.6184320 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6184320 3.6184320 3.6184320) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6184320 3.6184320 3.6184320) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.583 | 7.583 | 7.583 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.618432 0 3.618432 0 3.618432 -4.5658213 -228216.57 -228216.57 -228216.57 -228216.57 -228216.57 4.3416497e-12 -4.3416497e-12 -9.5024261e-12 Loop time of 1.898e-06 on 1 procs for 0 steps with 2 atoms 158.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.898e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187.000 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58.0000 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58 Ave neighs/atom = 29.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.28291063182842 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5340400 3.5340400 3.5340400 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5340400 3.5340400 3.5340400) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5340400 3.5340400 3.5340400) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.53404 0 3.53404 0 3.53404 -5.0494097 -250970.7 -250970.7 -250970.7 -250970.7 -250970.7 2.266881e-12 1.4356913e-11 1.4860665e-11 Loop time of 1.781e-06 on 1 procs for 0 steps with 2 atoms 168.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.781e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.52470486014757 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.4622740 3.4622740 3.4622740 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4622740 3.4622740 3.4622740) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4622740 3.4622740 3.4622740) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.462274 0 3.462274 0 3.462274 -5.4774548 -269416.64 -269416.64 -269416.64 -269416.64 -269416.64 -5.3573041e-13 -1.6071912e-11 0 Loop time of 2.039e-06 on 1 procs for 0 steps with 2 atoms 147.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.039e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.73872737826708 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.3998450 3.3998450 3.3998450 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3998450 3.3998450 3.3998450) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3998450 3.3998450 3.3998450) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.399845 0 3.399845 0 3.399845 -5.8579648 -283225.77 -283225.77 -283225.77 -283225.77 -283225.77 -6.6082196e-12 6.6037994e-12 -9.8482364e-12 Loop time of 1.818e-06 on 1 procs for 0 steps with 2 atoms 165.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.818e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.92898239794805 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.3445990 3.3445990 3.3445990 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3445990 3.3445990 3.3445990) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3445990 3.3445990 3.3445990) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.344599 0 3.344599 0 3.344599 -6.1970095 -292697.08 -292697.08 -292697.08 -292697.08 -292697.08 2.6445906e-11 1.485725e-12 -1.0400075e-11 Loop time of 1.934e-06 on 1 procs for 0 steps with 2 atoms 155.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.934e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.09850476902342 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.2950530 3.2950530 3.2950530 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2950530 3.2950530 3.2950530) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2950530 3.2950530 3.2950530) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.295053 0 3.295053 0 3.295053 -6.4992826 -297986.66 -297986.66 -297986.66 -297986.66 -297986.66 -1.6469835e-11 -3.2007416e-11 -3.6357939e-11 Loop time of 1.908e-06 on 1 procs for 0 steps with 2 atoms 104.8% 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 | | 1.908e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 32.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.24964130477512 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.2501400 3.2501400 3.2501400 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2501400 3.2501400 3.2501400) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2501400 3.2501400 3.2501400) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.25014 0 3.25014 0 3.25014 -6.7685495 -299297.94 -299297.94 -299297.94 -299297.94 -299297.94 -3.561944e-12 3.561944e-12 -5.5048225e-12 Loop time of 1.748e-06 on 1 procs for 0 steps with 2 atoms 114.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.748e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88.0000 ave 88 max 88 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88 Ave neighs/atom = 44.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.38427472807894 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.2090670 3.2090670 3.2090670 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2090670 3.2090670 3.2090670) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2090670 3.2090670 3.2090670) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.209067 0 3.209067 0 3.209067 -7.0078818 -296741.17 -296741.17 -296741.17 -296741.17 -296741.17 -1.1101411e-11 -1.2447037e-11 -4.3732832e-12 Loop time of 1.905e-06 on 1 procs for 0 steps with 2 atoms 157.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.905e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88.0000 ave 88 max 88 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88 Ave neighs/atom = 44.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.50394091628394 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1712300 3.1712300 3.1712300 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1712300 3.1712300 3.1712300) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1712300 3.1712300 3.1712300) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.17123 0 3.17123 0 3.17123 -7.2198245 -290411.79 -290411.79 -290411.79 -290411.79 -290411.79 9.0633913e-12 -9.0633913e-12 7.6690234e-12 Loop time of 1.97e-06 on 1 procs for 0 steps with 2 atoms 152.3% 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 | | 1.97e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112.000 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.60991226387593 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1361540 3.1361540 3.1361540 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1361540 3.1361540 3.1361540) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1361540 3.1361540 3.1361540) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.136154 0 3.136154 0 3.136154 -7.4065936 -280668.97 -280668.97 -280668.97 -280668.97 -280668.97 -1.3695947e-11 -1.3695947e-11 -7.9292323e-12 Loop time of 1.899e-06 on 1 procs for 0 steps with 2 atoms 158.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.899e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112.000 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.70329679478491 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1034650 3.1034650 3.1034650 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1034650 3.1034650 3.1034650) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1034650 3.1034650 3.1034650) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.103465 0 3.103465 0 3.103465 -7.5698303 -266657.33 -266657.33 -266657.33 -266657.33 -266657.33 -5.5789351e-12 -1.2273657e-11 -1.0785941e-11 Loop time of 1.713e-06 on 1 procs for 0 steps with 2 atoms 116.8% 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 | | 1.713e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112.000 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.78491512757526 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.0728580 3.0728580 3.0728580 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0728580 3.0728580 3.0728580) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0728580 3.0728580 3.0728580) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.072858 0 3.072858 0 3.072858 -7.7118285 -250917.35 -250917.35 -250917.35 -250917.35 -250917.35 7.6511023e-12 6.5734823e-12 1.0656465e-11 Loop time of 8.481e-06 on 1 procs for 0 steps with 2 atoms 106.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.481e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112.000 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.85591426718346 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.0440830 3.0440830 3.0440830 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0440830 3.0440830 3.0440830) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0440830 3.0440830 3.0440830) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.044083 0 3.044083 0 3.044083 -7.8325343 -228492.9 -228492.9 -228492.9 -228492.9 -228492.9 -8.6706931e-12 -1.7341386e-11 -1.4188407e-11 Loop time of 1.796e-06 on 1 procs for 0 steps with 2 atoms 167.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.796e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112.000 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.91626715868642 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.0169350 3.0169350 3.0169350 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0169350 3.0169350 3.0169350) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0169350 3.0169350 3.0169350) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 3.016935 0 3.016935 0 3.016935 -7.9349896 -207623.96 -207623.96 -207623.96 -207623.96 -207623.96 5.6680122e-12 1.4574889e-11 8.0971604e-12 Loop time of 1.784e-06 on 1 procs for 0 steps with 2 atoms 168.2% 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 | | 1.784e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112.000 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.96749480608681 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.9912380 2.9912380 2.9912380 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9912380 2.9912380 2.9912380) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9912380 2.9912380 2.9912380) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.991238 0 2.991238 0 2.991238 -8.019017 -179255.75 -179255.75 -179255.75 -179255.75 -179255.75 1.4953753e-11 9.9691685e-12 3.3230562e-12 Loop time of 1.975e-06 on 1 procs for 0 steps with 2 atoms 151.9% 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 | | 1.975e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112.000 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.00950850317727 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.9668450 2.9668450 2.9668450 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9668450 2.9668450 2.9668450) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9668450 2.9668450 2.9668450) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.966845 0 2.966845 0 2.966845 -8.0859786 -149973.98 -149973.98 -149973.98 -149973.98 -149973.98 3.6611244e-11 2.8948425e-11 -5.1085456e-12 Loop time of 2.09e-06 on 1 procs for 0 steps with 2 atoms 143.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.09e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112.000 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.04298930241576 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.9436310 2.9436310 2.9436310 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9436310 2.9436310 2.9436310) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9436310 2.9436310 2.9436310) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.943631 0 2.943631 0 2.943631 -8.1371167 -117445.02 -117445.02 -117445.02 -117445.02 -117445.02 -8.71727e-13 -5.230362e-12 -6.973816e-12 Loop time of 1.941e-06 on 1 procs for 0 steps with 2 atoms 154.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.941e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112.000 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.06855834156663 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.9214860 2.9214860 2.9214860 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9214860 2.9214860 2.9214860) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9214860 2.9214860 2.9214860) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.921486 0 2.921486 0 2.921486 -8.1722833 -80051.722 -80051.722 -80051.722 -80051.722 -80051.722 -7.5794571e-12 -3.5668033e-12 -8.0253075e-12 Loop time of 1.975e-06 on 1 procs for 0 steps with 2 atoms 151.9% 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 | | 1.975e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136.000 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.08614162903037 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.9003160 2.9003160 2.9003160 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9003160 2.9003160 2.9003160) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9003160 2.9003160 2.9003160) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.900316 0 2.900316 0 2.900316 -8.1931057 -42833.614 -42833.614 -42833.614 -42833.614 -42833.614 3.5030778e-12 1.5379366e-12 -3.1897944e-12 Loop time of 1.947e-06 on 1 procs for 0 steps with 2 atoms 154.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.947e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136.000 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.09655286063068 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8800400 2.8800400 2.8800400 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8800400 2.8800400 2.8800400) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8800400 2.8800400 2.8800400) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.88004 0 2.88004 0 2.88004 -8.2000381 -0.12540513 -0.12540513 -0.12540513 -0.12540513 -0.12540513 -1.3961314e-12 -2.0476594e-11 -1.954584e-11 Loop time of 2.059e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.059e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 339.000 ave 339 max 339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136.000 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.10001902820997 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8595420 2.8595420 2.8595420 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8595420 2.8595420 2.8595420) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8595420 2.8595420 2.8595420) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.859542 0 2.859542 0 2.859542 -8.1926892 47312.016 47312.016 47312.016 47312.016 47312.016 2.0920104e-11 4.3742036e-11 4.7545691e-11 Loop time of 2.014e-06 on 1 procs for 0 steps with 2 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.014e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136.000 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.09634461255969 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8384180 2.8384180 2.8384180 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8384180 2.8384180 2.8384180) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8384180 2.8384180 2.8384180) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.838418 0 2.838418 0 2.838418 -8.1689236 101969.87 101969.87 101969.87 101969.87 101969.87 7.0005803e-11 7.3895014e-11 1.0889792e-10 Loop time of 1.934e-06 on 1 procs for 0 steps with 2 atoms 155.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.934e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136.000 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.08446182378264 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8166290 2.8166290 2.8166290 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8166290 2.8166290 2.8166290) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8166290 2.8166290 2.8166290) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.816629 0 2.816629 0 2.816629 -8.1256265 164868.06 164868.06 164868.06 164868.06 164868.06 -1.1940511e-11 -9.1543916e-11 -7.1643065e-11 Loop time of 1.952e-06 on 1 procs for 0 steps with 2 atoms 153.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.952e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136.000 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.06281324503574 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.7941330 2.7941330 2.7941330 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7941330 2.7941330 2.7941330) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7941330 2.7941330 2.7941330) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.794133 0 2.794133 0 2.794133 -8.0591546 237691.05 237691.05 237691.05 237691.05 237691.05 4.0770813e-12 9.3772869e-11 -4.0770813e-11 Loop time of 1.972e-06 on 1 procs for 0 steps with 2 atoms 152.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.972e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136.000 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -4.02957731279035 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.7708810 2.7708810 2.7708810 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7708810 2.7708810 2.7708810) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7708810 2.7708810 2.7708810) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.770881 0 2.770881 0 2.770881 -7.9651427 322032.83 322032.83 322032.83 322032.83 322032.83 1.4632044e-11 -9.1972851e-11 -1.045146e-10 Loop time of 2.024e-06 on 1 procs for 0 steps with 2 atoms 148.2% 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 | | 2.024e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136.000 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 68.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.98257135709774 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.7468220 2.7468220 2.7468220 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7468220 2.7468220 2.7468220) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7468220 2.7468220 2.7468220) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.746822 0 2.746822 0 2.746822 -7.8385253 417144.58 417144.58 417144.58 417144.58 417144.58 -1.0728501e-11 -1.7165602e-11 -5.5788206e-11 Loop time of 1.993e-06 on 1 procs for 0 steps with 2 atoms 150.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.993e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.91926266239144 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.7218960 2.7218960 2.7218960 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7218960 2.7218960 2.7218960) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7218960 2.7218960 2.7218960) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.721896 0 2.721896 0 2.721896 -7.6755023 517860.51 517860.51 517860.51 517860.51 517860.51 -1.102595e-11 -1.2349064e-10 -1.8082558e-10 Loop time of 2.024e-06 on 1 procs for 0 steps with 2 atoms 148.2% 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 | | 2.024e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.83775115372555 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.6960400 2.6960400 2.6960400 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6960400 2.6960400 2.6960400) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6960400 2.6960400 2.6960400) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.69604 0 2.69604 0 2.69604 -7.4726667 624770.21 624770.21 624770.21 624770.21 624770.21 -3.1769446e-11 2.7230953e-11 1.3615477e-11 Loop time of 1.987e-06 on 1 procs for 0 steps with 2 atoms 151.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.987e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.73633332859533 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.6691800 2.6691800 2.6691800 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6691800 2.6691800 2.6691800) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6691800 2.6691800 2.6691800) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.66918 0 2.66918 0 2.66918 -7.225952 739602.12 739602.12 739602.12 739602.12 739602.12 5.1445772e-11 -5.1445772e-11 7.4830214e-11 Loop time of 2.134e-06 on 1 procs for 0 steps with 2 atoms 93.7% 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 | | 2.134e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.61297597615726 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.6412370 2.6412370 2.6412370 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6412370 2.6412370 2.6412370) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6412370 2.6412370 2.6412370) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.641237 0 2.641237 0 2.641237 -6.9303618 864457.86 864457.86 864457.86 864457.86 864457.86 1.2067255e-11 -5.3095921e-11 4.8269019e-11 Loop time of 1.931e-06 on 1 procs for 0 steps with 2 atoms 103.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.931e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.46518092136091 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.6121180 2.6121180 2.6121180 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6121180 2.6121180 2.6121180) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6121180 2.6121180 2.6121180) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.612118 0 2.612118 0 2.612118 -6.5796393 1002198.8 1002198.8 1002198.8 1002198.8 1002198.8 -2.2081343e-10 -1.2974349e-10 -1.2974349e-10 Loop time of 2.015e-06 on 1 procs for 0 steps with 2 atoms 148.9% 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 | | 2.015e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.28981965499484 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.5817210 2.5817210 2.5817210 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5817210 2.5817210 2.5817210) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5817210 2.5817210 2.5817210) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.581721 0 2.581721 0 2.581721 -6.1658895 1155959.1 1155959.1 1155959.1 1155959.1 1155959.1 -1.0336956e-11 4.1347824e-11 3.1010868e-11 Loop time of 1.98e-06 on 1 procs for 0 steps with 2 atoms 151.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.98e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.08294472511141 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.5499290 2.5499290 2.5499290 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5499290 2.5499290 2.5499290) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5499290 2.5499290 2.5499290) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.549929 0 2.549929 0 2.549929 -5.6791512 1332659.3 1332659.3 1332659.3 1332659.3 1332659.3 5.9006386e-11 1.9311181e-10 -1.0728434e-10 Loop time of 1.924e-06 on 1 procs for 0 steps with 2 atoms 155.9% 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 | | 1.924e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 84.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.83957560674467 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.5166060 2.5166060 2.5166060 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5166060 2.5166060 2.5166060) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5166060 2.5166060 2.5166060) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.516606 0 2.516606 0 2.516606 -5.1060728 1533705.5 1533705.5 1533705.5 1533705.5 1533705.5 -1.6740413e-10 -2.5668633e-10 -1.6740413e-10 Loop time of 2.144e-06 on 1 procs for 0 steps with 2 atoms 139.9% 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 | | 2.144e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180.000 ave 180 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180 Ave neighs/atom = 90.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.55303638036931 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.4815980 2.4815980 2.4815980 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4815980 2.4815980 2.4815980) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4815980 2.4815980 2.4815980) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.481598 0 2.481598 0 2.481598 -4.4297512 1775162.6 1775162.6 1775162.6 1775162.6 1775162.6 -3.4917854e-11 1.513107e-10 5.8196424e-11 Loop time of 2.024e-06 on 1 procs for 0 steps with 2 atoms 197.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.024e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180.000 ave 180 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180 Ave neighs/atom = 90.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.21487560251049 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.4447260 2.4447260 2.4447260 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4447260 2.4447260 2.4447260) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4447260 2.4447260 2.4447260) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.444726 0 2.444726 0 2.444726 -3.6271258 2065153 2065153 2065153 2065153 2065153 -6.086954e-11 -1.460869e-10 -6.086954e-11 Loop time of 1.927e-06 on 1 procs for 0 steps with 2 atoms 155.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.927e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180.000 ave 180 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180 Ave neighs/atom = 90.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.81356287798195 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.4057800 2.4057800 2.4057800 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4057800 2.4057800 2.4057800) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4057800 2.4057800 2.4057800) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.40578 0 2.40578 0 2.40578 -2.6672774 2421691.2 2421691.2 2421691.2 2421691.2 2421691.2 1.1497287e-10 -1.1497287e-10 -2.5549526e-11 Loop time of 1.793e-06 on 1 procs for 0 steps with 2 atoms 167.3% 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 | | 1.793e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 557.000 ave 557 max 557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228.000 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228 Ave neighs/atom = 114.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.33363868325711 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.3645130 2.3645130 2.3645130 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3645130 2.3645130 2.3645130) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3645130 2.3645130 2.3645130) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.662 | 7.662 | 7.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.364513 0 2.364513 0 2.364513 -1.5070466 2869363.4 2869363.4 2869363.4 2869363.4 2869363.4 -4.3729935e-10 -2.8256266e-10 -9.4187552e-11 Loop time of 1.776e-06 on 1 procs for 0 steps with 2 atoms 112.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.776e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853.000 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258.000 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258 Ave neighs/atom = 129.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.75352329089839 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.3206290 2.3206290 2.3206290 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3206290 2.3206290 2.3206290) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3206290 2.3206290 2.3206290) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.662 | 7.662 | 7.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.320629 0 2.320629 0 2.320629 -0.087380556 3458910.7 3458910.7 3458910.7 3458910.7 3458910.7 9.251599e-11 -6.8230542e-10 -3.4070792e-10 Loop time of 1.794e-06 on 1 procs for 0 steps with 2 atoms 111.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.794e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853.000 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258.000 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258 Ave neighs/atom = 129.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.043690277926165 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.2737750 2.2737750 2.2737750 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2737750 2.2737750 2.2737750) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2737750 2.2737750 2.2737750) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.662 | 7.662 | 7.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.273775 0 2.273775 0 2.273775 1.6750894 4210935.8 4210935.8 4210935.8 4210935.8 4210935.8 2.553418e-11 -2.7047316e-10 1.3618229e-10 Loop time of 1.823e-06 on 1 procs for 0 steps with 2 atoms 109.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.823e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853.000 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258.000 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258 Ave neighs/atom = 129.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.837544686819655 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.2235200 2.2235200 2.2235200 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2235200 2.2235200 2.2235200) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2235200 2.2235200 2.2235200) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.662 | 7.662 | 7.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.22352 0 2.22352 0 2.22352 3.9077402 5219833.8 5219833.8 5219833.8 5219833.8 5219833.8 -1.7647082e-10 -1.0310144e-09 -1.3399647e-09 Loop time of 1.87e-06 on 1 procs for 0 steps with 2 atoms 107.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.87e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853.000 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282.000 ave 282 max 282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282 Ave neighs/atom = 141.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.95387009215962 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.1693300 2.1693300 2.1693300 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1693300 2.1693300 2.1693300) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1693300 2.1693300 2.1693300) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.662 | 7.662 | 7.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.16933 0 2.16933 0 2.16933 6.7912578 6627332.9 6627332.9 6627332.9 6627332.9 6627332.9 -9.9098055e-11 -4.6608755e-10 -8.2763211e-10 Loop time of 1.88e-06 on 1 procs for 0 steps with 2 atoms 159.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.88e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853.000 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306.000 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306 Ave neighs/atom = 153.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 3.39562888102702 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.1105370 2.1105370 2.1105370 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1105370 2.1105370 2.1105370) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1105370 2.1105370 2.1105370) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.662 | 7.662 | 7.662 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.110537 0 2.110537 0 2.110537 10.605747 8610452.9 8610452.9 8610452.9 8610452.9 8610452.9 4.0206902e-10 -3.5003656e-10 1.0974119e-09 Loop time of 1.784e-06 on 1 procs for 0 steps with 2 atoms 168.2% 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 | | 1.784e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853.000 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330.000 ave 330 max 330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330 Ave neighs/atom = 165.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 5.30287370297875 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.0462850 2.0462850 2.0462850 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0462850 2.0462850 2.0462850) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0462850 2.0462850 2.0462850) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.673 | 7.673 | 7.673 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 2.046285 0 2.046285 0 2.046285 15.790577 11495693 11495693 11495693 11495693 11495693 7.369713e-10 -1.0379878e-11 1.2040658e-09 Loop time of 1.761e-06 on 1 procs for 0 steps with 2 atoms 170.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.761e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239.00 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338.000 ave 338 max 338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338 Ave neighs/atom = 169.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 7.89528855265385 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 1.9754570 1.9754570 1.9754570 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.9754570 1.9754570 1.9754570) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.9754570 1.9754570 1.9754570) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.673 | 7.673 | 7.673 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.975457 0 1.975457 0 1.975457 23.058597 15871607 15871607 15871607 15871607 15871607 -6.9221196e-10 6.9221196e-10 -1.8458986e-10 Loop time of 1.836e-06 on 1 procs for 0 steps with 2 atoms 108.9% 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 | | 1.836e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239.00 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410.000 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410 Ave neighs/atom = 205.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 11.5292987446427 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 1.8965500 1.8965500 1.8965500 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.8965500 1.8965500 1.8965500) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.8965500 1.8965500 1.8965500) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.673 | 7.673 | 7.673 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.89655 0 1.89655 0 1.89655 33.622744 22775362 22775362 22775362 22775362 22775362 6.4373157e-10 -8.3114709e-10 -2.5977421e-09 Loop time of 1.75e-06 on 1 procs for 0 steps with 2 atoms 171.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.75e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239.00 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 458.000 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458 Ave neighs/atom = 229.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 16.8113717814501 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 1.8074820 1.8074820 1.8074820 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.8074820 1.8074820 1.8074820) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.8074820 1.8074820 1.8074820) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.673 | 7.673 | 7.673 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.807482 0 1.807482 0 1.807482 49.644877 34177392 34177392 34177392 34177392 34177392 1.9071643e-09 5.3468377e-10 -2.4851499e-09 Loop time of 1.715e-06 on 1 procs for 0 steps with 2 atoms 116.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.715e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239.00 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530.000 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530 Ave neighs/atom = 265.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 24.8224386272583 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 1.7052430 1.7052430 1.7052430 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.7052430 1.7052430 1.7052430) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.7052430 1.7052430 1.7052430) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.725 | 7.725 | 7.725 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.705243 0 1.705243 0 1.705243 75.237492 54370761 54370761 54370761 54370761 54370761 1.7720459e-09 -6.4122111e-10 -3.0065647e-09 Loop time of 2.175e-06 on 1 procs for 0 steps with 2 atoms 137.9% 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 | | 2.175e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727.00 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 608.000 ave 608 max 608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608 Ave neighs/atom = 304.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 37.6187462415988 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 1.5852520 1.5852520 1.5852520 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.5852520 1.5852520 1.5852520) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.5852520 1.5852520 1.5852520) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.739 | 7.739 | 7.739 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.585252 0 1.585252 0 1.585252 118.89292 93558146 93558146 93558146 93558146 93558146 1.8418303e-09 3.0038578e-08 9.5551923e-09 Loop time of 1.829e-06 on 1 procs for 0 steps with 2 atoms 109.3% 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 | | 1.829e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329.00 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 748.000 ave 748 max 748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 748 Ave neighs/atom = 374.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 59.4464596314455 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 1.4400200 1.4400200 1.4400200 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.4400200 1.4400200 1.4400200) 1 by 1 by 1 MPI processor grid Created 2 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.4400200 1.4400200 1.4400200) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.739 | 7.739 | 7.739 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 2 0 1.44002 0 1.44002 0 1.44002 200.25966 1.7979303e+08 1.7979303e+08 1.7979303e+08 1.7979303e+08 1.7979303e+08 -1.8838467e-09 -3.1005287e-08 -3.1332912e-08 Loop time of 1.794e-06 on 1 procs for 0 steps with 2 atoms 167.2% 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 | | 1.794e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329.00 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1036 Ave neighs/atom = 518.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 100.129828842183 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Total wall time: 0:00:06