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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 5.8350000 5.8350000 5.8350000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.8350000 5.8350000 5.8350000) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.8350000 5.8350000 5.8350000) create_atoms CPU = 0.001 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_559286646876_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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.584 | 7.584 | 7.584 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 5.835 0 5.835 0 5.835 -3.6564261 -53799.249 -53799.249 -53799.249 -53799.249 -53799.249 -3.1337623e-12 8.9536065e-13 8.9536065e-13 Loop time of 9.322e-06 on 1 procs for 0 steps with 4 atoms 160.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.322e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108.000 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 27.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.914106532253998 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 5.4440330 5.4440330 5.4440330 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.4440330 5.4440330 5.4440330) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.4440330 5.4440330 5.4440330) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.584 | 7.584 | 7.584 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 5.444033 0 5.444033 0 5.444033 -5.2487814 -86122.732 -86122.732 -86122.732 -86122.732 -86122.732 -3.1695396e-12 8.2683643e-13 0 Loop time of 6.876e-06 on 1 procs for 0 steps with 4 atoms 116.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.876e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156 Ave neighs/atom = 39.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.31219535867476 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 5.2017280 5.2017280 5.2017280 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2017280 5.2017280 5.2017280) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2017280 5.2017280 5.2017280) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.584 | 7.584 | 7.584 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 5.201728 0 5.201728 0 5.201728 -6.5282512 -114542.42 -114542.42 -114542.42 -114542.42 -114542.42 2.2116465e-12 9.1625356e-12 -9.4784851e-13 Loop time of 6.445e-06 on 1 procs for 0 steps with 4 atoms 201.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.445e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156 Ave neighs/atom = 39.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.63206278916475 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 5.0256800 5.0256800 5.0256800 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.0256800 5.0256800 5.0256800) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.0256800 5.0256800 5.0256800) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.584 | 7.584 | 7.584 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 5.02568 0 5.02568 0 5.02568 -7.6206325 -139815.45 -139815.45 -139815.45 -139815.45 -139815.45 2.101974e-12 2.101974e-12 -7.7072382e-12 Loop time of 6.566e-06 on 1 procs for 0 steps with 4 atoms 121.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.566e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172.000 ave 172 max 172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172 Ave neighs/atom = 43.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.9051581340096 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.8873280 4.8873280 4.8873280 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.8873280 4.8873280 4.8873280) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.8873280 4.8873280 4.8873280) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.584 | 7.584 | 7.584 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.887328 0 4.887328 0 4.887328 -8.5799624 -162161.68 -162161.68 -162161.68 -162161.68 -162161.68 5.1425664e-12 -2.2855851e-12 1.7713284e-11 Loop time of 9.923e-06 on 1 procs for 0 steps with 4 atoms 272.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.923e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172.000 ave 172 max 172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172 Ave neighs/atom = 43.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.14499060569596 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.7733410 4.7733410 4.7733410 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.7733410 4.7733410 4.7733410) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.7733410 4.7733410 4.7733410) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.584 | 7.584 | 7.584 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.773341 0 4.773341 0 4.773341 -9.4354461 -181643.27 -181643.27 -181643.27 -181643.27 -181643.27 2.2488263e-12 -2.2488263e-12 -1.0017499e-11 Loop time of 6.966e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.966e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172.000 ave 172 max 172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172 Ave neighs/atom = 43.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.35886152066547 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.6764100 4.6764100 4.6764100 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.6764100 4.6764100 4.6764100) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.6764100 4.6764100 4.6764100) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.584 | 7.584 | 7.584 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.67641 0 4.67641 0 4.67641 -10.205022 -198253.25 -198253.25 -198253.25 -198253.25 -198253.25 2.0219751e-11 -2.1741668e-12 1.5219168e-12 Loop time of 6.856e-06 on 1 procs for 0 steps with 4 atoms 189.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.856e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268 Ave neighs/atom = 67.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.5512555131419 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.5920870 4.5920870 4.5920870 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5920870 4.5920870 4.5920870) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5920870 4.5920870 4.5920870) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.584 | 7.584 | 7.584 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.592087 0 4.592087 0 4.592087 -10.900722 -211961.22 -211961.22 -211961.22 -211961.22 -211961.22 -1.1480751e-11 1.0562291e-11 -1.3776901e-11 Loop time of 6.906e-06 on 1 procs for 0 steps with 4 atoms 217.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.906e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268 Ave neighs/atom = 67.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.72518047146415 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.5174680 4.5174680 4.5174680 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5174680 4.5174680 4.5174680) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5174680 4.5174680 4.5174680) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.584 | 7.584 | 7.584 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.517468 0 4.517468 0 4.517468 -11.531067 -222724.87 -222724.87 -222724.87 -222724.87 -222724.87 4.5824628e-12 1.9535762e-11 1.4712117e-11 Loop time of 6.796e-06 on 1 procs for 0 steps with 4 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.796e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268 Ave neighs/atom = 67.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.88276684248122 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.4505480 4.4505480 4.4505480 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.4505480 4.4505480 4.4505480) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.4505480 4.4505480 4.4505480) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.584 | 7.584 | 7.584 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.450548 0 4.450548 0 4.450548 -12.102416 -230493.07 -230493.07 -230493.07 -230493.07 -230493.07 3.9095055e-12 -1.3746326e-11 -1.6646927e-11 Loop time of 8.49e-06 on 1 procs for 0 steps with 4 atoms 235.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.49e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268 Ave neighs/atom = 67.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.02560391426583 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.3898850 4.3898850 4.3898850 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3898850 4.3898850 4.3898850) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3898850 4.3898850 4.3898850) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.389885 0 4.389885 0 4.389885 -12.619672 -235220.8 -235220.8 -235220.8 -235220.8 -235220.8 -7.2277623e-12 1.7740871e-11 2.2866012e-11 Loop time of 1.0324e-05 on 1 procs for 0 steps with 4 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 | | 1.032e-05 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280.000 ave 280 max 280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280 Ave neighs/atom = 70.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.15491806499982 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.3344090 4.3344090 4.3344090 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3344090 4.3344090 4.3344090) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3344090 4.3344090 4.3344090) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.334409 0 4.334409 0 4.334409 -13.086715 -236858.72 -236858.72 -236858.72 -236858.72 -236858.72 1.2551731e-11 3.1938225e-11 5.5889761e-12 Loop time of 6.795e-06 on 1 procs for 0 steps with 4 atoms 309.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.795e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280.000 ave 280 max 280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280 Ave neighs/atom = 70.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.27167880919722 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.2833030 4.2833030 4.2833030 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2833030 4.2833030 4.2833030) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2833030 4.2833030 4.2833030) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.283303 0 4.283303 0 4.283303 -13.506697 -235357.44 -235357.44 -235357.44 -235357.44 -235357.44 -1.1070024e-11 1.4429935e-11 -7.7101125e-12 Loop time of 9.783e-06 on 1 procs for 0 steps with 4 atoms 235.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.783e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280.000 ave 280 max 280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280 Ave neighs/atom = 70.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.37667420362988 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.2359270 4.2359270 4.2359270 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2359270 4.2359270 4.2359270) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2359270 4.2359270 4.2359270) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.235927 0 4.235927 0 4.235927 -13.882246 -230672.58 -230672.58 -230672.58 -230672.58 -230672.58 -1.2506083e-11 2.9546536e-11 2.8376376e-11 Loop time of 6.696e-06 on 1 procs for 0 steps with 4 atoms 224.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.696e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280.000 ave 280 max 280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280 Ave neighs/atom = 70.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.47056146217937 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.1917750 4.1917750 4.1917750 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1917750 4.1917750 4.1917750) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1917750 4.1917750 4.1917750) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.191775 0 4.191775 0 4.191775 -14.21555 -222763.68 -222763.68 -222763.68 -222763.68 -222763.68 1.3886556e-11 2.7773112e-11 2.2339242e-11 Loop time of 1.0624e-05 on 1 procs for 0 steps with 4 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 | | 1.062e-05 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 352.000 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352 Ave neighs/atom = 88.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.55388758149377 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.1504340 4.1504340 4.1504340 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1504340 4.1504340 4.1504340) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1504340 4.1504340 4.1504340) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.150434 0 4.150434 0 4.150434 -14.50851 -211584.22 -211584.22 -211584.22 -211584.22 -211584.22 3.7319113e-12 3.7319113e-12 5.5978669e-12 Loop time of 1.1076e-05 on 1 procs for 0 steps with 4 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 | | 1.108e-05 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 352.000 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352 Ave neighs/atom = 88.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.6271274494482 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.1115700 4.1115700 4.1115700 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1115700 4.1115700 4.1115700) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1115700 4.1115700 4.1115700) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.11157 0 4.11157 0 4.11157 -14.762733 -197095.5 -197095.5 -197095.5 -197095.5 -197095.5 -4.4785309e-12 -7.6774815e-12 1.5354963e-11 Loop time of 8.72e-06 on 1 procs for 0 steps with 4 atoms 252.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 352.000 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352 Ave neighs/atom = 88.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.6906833242313 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0749000 4.0749000 4.0749000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0749000 4.0749000 4.0749000) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0749000 4.0749000 4.0749000) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.0749 0 4.0749 0 4.0749 -14.979667 -179259.54 -179259.54 -179259.54 -179259.54 -179259.54 4.2719198e-12 -1.9059334e-11 -2.4317082e-11 Loop time of 9.452e-06 on 1 procs for 0 steps with 4 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 | | 9.452e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 352.000 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352 Ave neighs/atom = 88.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.7449168142036 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0401920 4.0401920 4.0401920 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0401920 4.0401920 4.0401920) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0401920 4.0401920 4.0401920) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.040192 0 4.040192 0 4.040192 -15.160554 -158040.42 -158040.42 -158040.42 -158040.42 -158040.42 8.7659287e-12 8.0916265e-12 -1.0114533e-11 Loop time of 7.578e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.578e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 352.000 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352 Ave neighs/atom = 88.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.79013845413962 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0072450 4.0072450 4.0072450 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0072450 4.0072450 4.0072450) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0072450 4.0072450 4.0072450) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.007245 0 4.007245 0 4.007245 -15.306525 -133401.59 -133401.59 -133401.59 -133401.59 -133401.59 8.6383923e-12 2.0732141e-12 0 Loop time of 9.392e-06 on 1 procs for 0 steps with 4 atoms 170.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.392e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 352.000 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352 Ave neighs/atom = 88.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.82663136867968 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.9758900 3.9758900 3.9758900 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9758900 3.9758900 3.9758900) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9758900 3.9758900 3.9758900) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.97589 0 3.97589 0 3.97589 -15.418584 -105310.5 -105310.5 -105310.5 -105310.5 -105310.5 3.8915284e-12 4.9528543e-12 -3.5377531e-12 Loop time of 6.976e-06 on 1 procs for 0 steps with 4 atoms 215.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.976e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.85464598377962 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.9459800 3.9459800 3.9459800 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9459800 3.9459800 3.9459800) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9459800 3.9459800 3.9459800) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.94598 0 3.94598 0 3.94598 -15.497642 -73733.888 -73733.888 -73733.888 -73733.888 -73733.888 9.0470287e-14 3.7997521e-12 4.1616332e-12 Loop time of 9.763e-06 on 1 procs for 0 steps with 4 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 | | 9.763e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.87441044184065 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.9173870 3.9173870 3.9173870 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9173870 3.9173870 3.9173870) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9173870 3.9173870 3.9173870) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.917387 0 3.917387 0 3.917387 -15.544529 -38641.104 -38641.104 -38641.104 -38641.104 -38641.104 -5.5479486e-13 1.1095897e-11 9.6164442e-12 Loop time of 6.785e-06 on 1 procs for 0 steps with 4 atoms 235.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.785e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.88613215104757 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8900000 3.8900000 3.8900000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8900000 3.8900000 3.8900000) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8900000 3.8900000 3.8900000) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.89 0 3.89 0 3.89 -15.56 0.053439437 0.053439437 0.053439437 0.053439437 0.053439437 2.4552468e-12 -1.5864672e-11 -1.7375593e-11 Loop time of 7.097e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.097e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.89000000478527 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8623130 3.8623130 3.8623130 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8623130 3.8623130 3.8623130) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8623130 3.8623130 3.8623130) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.862313 0 3.862313 0 3.862313 -15.543042 44631.77 44631.77 44631.77 44631.77 44631.77 1.3121006e-11 -1.6208301e-11 -2.0839244e-11 Loop time of 7.267e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.267e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.88576050128345 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8337820 3.8337820 3.8337820 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8337820 3.8337820 3.8337820) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8337820 3.8337820 3.8337820) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.833782 0 3.833782 0 3.833782 -15.487478 97141.664 97141.664 97141.664 97141.664 97141.664 -1.5783683e-11 -2.9988998e-11 -2.2097156e-11 Loop time of 9.362e-06 on 1 procs for 0 steps with 4 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 | | 9.362e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.871869422374 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8043530 3.8043530 3.8043530 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8043530 3.8043530 3.8043530) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8043530 3.8043530 3.8043530) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.804353 0 3.804353 0 3.804353 -15.385154 159024.08 159024.08 159024.08 159024.08 159024.08 -1.272034e-11 -1.8171915e-12 2.0796747e-11 Loop time of 7.348e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.348e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400 Ave neighs/atom = 100.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.84628837762415 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.7739680 3.7739680 3.7739680 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7739680 3.7739680 3.7739680) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7739680 3.7739680 3.7739680) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.773968 0 3.773968 0 3.773968 -15.226146 232118.33 232118.33 232118.33 232118.33 232118.33 -2.6887431e-12 8.2730558e-13 -4.0537974e-11 Loop time of 1.0745e-05 on 1 procs for 0 steps with 4 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 | | 1.074e-05 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448.000 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.8065365224866 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.7425620 3.7425620 3.7425620 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7425620 3.7425620 3.7425620) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7425620 3.7425620 3.7425620) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.742562 0 3.742562 0 3.742562 -14.998316 318674.8 318674.8 318674.8 318674.8 318674.8 -2.4600933e-11 -4.750525e-11 -2.8842473e-11 Loop time of 1.0274e-05 on 1 procs for 0 steps with 4 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 | | 1.027e-05 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448.000 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.74957889645327 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.7100650 3.7100650 3.7100650 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7100650 3.7100650 3.7100650) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7100650 3.7100650 3.7100650) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.710065 0 3.710065 0 3.710065 -14.68676 421479.61 421479.61 421479.61 421479.61 421479.61 1.4150422e-11 6.7922028e-11 1.1929895e-10 Loop time of 1.1356e-05 on 1 procs for 0 steps with 4 atoms 202.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.136e-05 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448.000 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.67168990834167 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6763990 3.6763990 3.6763990 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6763990 3.6763990 3.6763990) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6763990 3.6763990 3.6763990) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.676399 0 3.676399 0 3.676399 -14.273077 544006.6 544006.6 544006.6 544006.6 544006.6 2.0854926e-11 1.6275757e-10 1.4268266e-10 Loop time of 7.196e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.196e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448.000 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.56826919020305 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6414750 3.6414750 3.6414750 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6414750 3.6414750 3.6414750) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6414750 3.6414750 3.6414750) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.641475 0 3.641475 0 3.641475 -13.734379 690606.38 690606.38 690606.38 690606.38 690606.38 -4.0593052e-11 -1.8104991e-10 -1.3062876e-10 Loop time of 6.806e-06 on 1 procs for 0 steps with 4 atoms 176.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.806e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448.000 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.43359482828675 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6051970 3.6051970 3.6051970 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6051970 3.6051970 3.6051970) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6051970 3.6051970 3.6051970) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.605197 0 3.605197 0 3.605197 -13.042111 866791.88 866791.88 866791.88 866791.88 866791.88 -4.5078266e-11 -2.9122932e-10 -2.8648424e-10 Loop time of 9.743e-06 on 1 procs for 0 steps with 4 atoms 195.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.743e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496.000 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.26052770748427 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5674540 3.5674540 3.5674540 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5674540 3.5674540 3.5674540) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5674540 3.5674540 3.5674540) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.628 | 7.628 | 7.628 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.567454 0 3.567454 0 3.567454 -12.160275 1079595.8 1079595.8 1079595.8 1079595.8 1079595.8 8.8885738e-11 -6.5868495e-11 -1.6234503e-10 Loop time of 1.1978e-05 on 1 procs for 0 steps with 4 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 | | 1.198e-05 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662.000 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496.000 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.04006881002945 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5281250 3.5281250 3.5281250 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5281250 3.5281250 3.5281250) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5281250 3.5281250 3.5281250) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.643 | 7.643 | 7.643 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.528125 0 3.528125 0 3.528125 -11.037882 1358943.9 1358943.9 1358943.9 1358943.9 1358943.9 -9.6448103e-11 -3.9996851e-10 -3.7642606e-10 Loop time of 7.086e-06 on 1 procs for 0 steps with 4 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 | | 7.086e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496.000 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.7594703854474 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.4870680 3.4870680 3.4870680 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4870680 3.4870680 3.4870680) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4870680 3.4870680 3.4870680) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.643 | 7.643 | 7.643 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.487068 0 3.487068 0 3.487068 -9.5686251 1772223.9 1772223.9 1772223.9 1772223.9 1772223.9 1.0933404e-10 1.1484007e-10 2.1709494e-10 Loop time of 6.424e-06 on 1 procs for 0 steps with 4 atoms 124.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.424e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640.000 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.39215628273849 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.4441270 3.4441270 3.4441270 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4441270 3.4441270 3.4441270) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4441270 3.4441270 3.4441270) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.643 | 7.643 | 7.643 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.444127 0 3.444127 0 3.444127 -7.5927269 2344702.1 2344702.1 2344702.1 2344702.1 2344702.1 2.7348228e-11 1.9102941e-10 4.2369344e-10 Loop time of 6.596e-06 on 1 procs for 0 steps with 4 atoms 197.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.596e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640.000 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.89818171824234 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.3991190 3.3991190 3.3991190 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3991190 3.3991190 3.3991190) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3991190 3.3991190 3.3991190) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.643 | 7.643 | 7.643 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.399119 0 3.399119 0 3.399119 -4.9277311 3084455.3 3084455.3 3084455.3 3084455.3 3084455.3 -2.1740159e-10 -7.8355157e-10 -1.0176546e-09 Loop time of 6.746e-06 on 1 procs for 0 steps with 4 atoms 118.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.746e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640.000 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.23193276709361 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.3518350 3.3518350 3.3518350 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3518350 3.3518350 3.3518350) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3518350 3.3518350 3.3518350) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.643 | 7.643 | 7.643 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.351835 0 3.351835 0 3.351835 -1.3557253 4035822.9 4035822.9 4035822.9 4035822.9 4035822.9 2.317514e-10 -3.5486011e-10 -2.878441e-10 Loop time of 6.806e-06 on 1 procs for 0 steps with 4 atoms 146.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.806e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640.000 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.338931327642232 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.3020330 3.3020330 3.3020330 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3020330 3.3020330 3.3020330) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3020330 3.3020330 3.3020330) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.643 | 7.643 | 7.643 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.302033 0 3.302033 0 3.302033 3.4337133 5305647.2 5305647.2 5305647.2 5305647.2 5305647.2 -9.1863576e-11 3.2360682e-10 3.2854738e-10 Loop time of 6.846e-06 on 1 procs for 0 steps with 4 atoms 131.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.846e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640.000 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 160.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.858428326449975 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.2494290 3.2494290 3.2494290 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2494290 3.2494290 3.2494290) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2494290 3.2494290 3.2494290) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.643 | 7.643 | 7.643 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.249429 0 3.249429 0 3.249429 9.9717144 7192764.4 7192764.4 7192764.4 7192764.4 7192764.4 2.6903728e-10 1.9950923e-09 2.7526643e-09 Loop time of 6.364e-06 on 1 procs for 0 steps with 4 atoms 204.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.364e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736.000 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 2.49292860639552 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1936900 3.1936900 3.1936900 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1936900 3.1936900 3.1936900) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1936900 3.1936900 3.1936900) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.643 | 7.643 | 7.643 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.19369 0 3.19369 0 3.19369 19.187315 9972683.9 9972683.9 9972683.9 9972683.9 9972683.9 9.7949952e-11 3.0989044e-09 2.6305705e-09 Loop time of 6.776e-06 on 1 procs for 0 steps with 4 atoms 118.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.776e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736.000 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 4.79682880541267 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1344170 3.1344170 3.1344170 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1344170 3.1344170 3.1344170) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1344170 3.1344170 3.1344170) create_atoms CPU = 0.001 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.643 | 7.643 | 7.643 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.134417 0 3.134417 0 3.134417 32.323066 13876015 13876015 13876015 13876015 13876015 -2.2690056e-10 -1.4688066e-09 -1.6993173e-09 Loop time of 6.375e-06 on 1 procs for 0 steps with 4 atoms 188.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.375e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760.000 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 8.08076656982058 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.0711330 3.0711330 3.0711330 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0711330 3.0711330 3.0711330) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0711330 3.0711330 3.0711330) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.643 | 7.643 | 7.643 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.071133 0 3.071133 0 3.071133 51.151706 19439381 19439381 19439381 19439381 19439381 1.6407441e-09 5.1193135e-09 3.4127477e-09 Loop time of 6.485e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.485e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760.000 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 12.7879264017285 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.0032540 3.0032540 3.0032540 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0032540 3.0032540 3.0032540) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0032540 3.0032540 3.0032540) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.643 | 7.643 | 7.643 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.003254 0 3.003254 0 3.003254 78.272017 27178672 27178672 27178672 27178672 27178672 1.6412541e-09 -3.3342206e-09 -2.7116193e-09 Loop time of 6.576e-06 on 1 procs for 0 steps with 4 atoms 136.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.576e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 856 Ave neighs/atom = 214.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 19.5680043435072 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.9300610 2.9300610 2.9300610 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9300610 2.9300610 2.9300610) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9300610 2.9300610 2.9300610) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.694 | 7.694 | 7.694 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.930061 0 2.930061 0 2.930061 117.11132 37731960 37731960 37731960 37731960 37731960 5.0119459e-09 4.4845101e-09 4.1285711e-09 Loop time of 6.325e-06 on 1 procs for 0 steps with 4 atoms 205.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.325e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916 Ave neighs/atom = 229.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 29.2778310368915 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8506500 2.8506500 2.8506500 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8506500 2.8506500 2.8506500) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8506500 2.8506500 2.8506500) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.694 | 7.694 | 7.694 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.85065 0 2.85065 0 2.85065 172.53693 52133970 52133970 52133970 52133970 52133970 2.3523282e-09 -7.1616072e-09 -5.6716954e-09 Loop time of 6.916e-06 on 1 procs for 0 steps with 4 atoms 130.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.916e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060 Ave neighs/atom = 265.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 43.134233207368 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.7638670 2.7638670 2.7638670 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7638670 2.7638670 2.7638670) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7638670 2.7638670 2.7638670) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.694 | 7.694 | 7.694 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.763867 0 2.763867 0 2.763867 251.14116 71445353 71445353 71445353 71445353 71445353 4.162996e-09 -1.3181416e-08 -6.7431478e-09 Loop time of 6.606e-06 on 1 procs for 0 steps with 4 atoms 136.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.606e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1108.00 ave 1108 max 1108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1108 Ave neighs/atom = 277.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 62.7852891398265 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.6682010 2.6682010 2.6682010 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6682010 2.6682010 2.6682010) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6682010 2.6682010 2.6682010) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.694 | 7.694 | 7.694 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.668201 0 2.668201 0 2.668201 361.46787 96271614 96271614 96271614 96271614 96271614 1.0837456e-09 2.0726213e-08 7.3603106e-09 Loop time of 6.706e-06 on 1 procs for 0 steps with 4 atoms 134.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.706e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1252.00 ave 1252 max 1252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1252 Ave neighs/atom = 313.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 90.3669683706508 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.5616240 2.5616240 2.5616240 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5616240 2.5616240 2.5616240) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5616240 2.5616240 2.5616240) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.694 | 7.694 | 7.694 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.561624 0 2.561624 0 2.561624 511.4823 1.2443026e+08 1.2443026e+08 1.2443026e+08 1.2443026e+08 1.2443026e+08 -6.8116059e-09 4.0106397e-09 1.4154965e-08 Loop time of 7.568e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.568e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1364.00 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1364 Ave neighs/atom = 341.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 127.870574127409 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.4413220 2.4413220 2.4413220 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4413220 2.4413220 2.4413220) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4413220 2.4413220 2.4413220) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.715 | 7.715 | 7.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.441322 0 2.441322 0 2.441322 699.50149 1.7779034e+08 1.7779034e+08 1.7779034e+08 1.7779034e+08 1.7779034e+08 -1.03033e-08 3.9584233e-08 2.1365309e-08 Loop time of 6.675e-06 on 1 procs for 0 steps with 4 atoms 179.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.675e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580.00 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 174.875373491368 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.3032310 2.3032310 2.3032310 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3032310 2.3032310 2.3032310) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3032310 2.3032310 2.3032310) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.715 | 7.715 | 7.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.303231 0 2.303231 0 2.303231 981.64052 2.6291236e+08 2.6291236e+08 2.6291236e+08 2.6291236e+08 2.6291236e+08 2.2901094e-08 6.5644351e-08 4.8913324e-08 Loop time of 7.036e-06 on 1 procs for 0 steps with 4 atoms 312.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.036e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452.00 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1916.00 ave 1916 max 1916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1916 Ave neighs/atom = 479.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 245.410130240207 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.1411620 2.1411620 2.1411620 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1411620 2.1411620 2.1411620) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1411620 2.1411620 2.1411620) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.779 | 7.779 | 7.779 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.141162 0 2.141162 0 2.141162 1427.0978 4.1728645e+08 4.1728645e+08 4.1728645e+08 4.1728645e+08 4.1728645e+08 -8.2089042e-09 2.1584891e-07 1.9138953e-07 Loop time of 1.0945e-05 on 1 procs for 0 steps with 4 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 | | 1.094e-05 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426.00 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2408.00 ave 2408 max 2408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2408 Ave neighs/atom = 602.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 356.774438543608 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_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 1.9450000 1.9450000 1.9450000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.9450000 1.9450000 1.9450000) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.9450000 1.9450000 1.9450000) 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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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) = 7.807 | 7.807 | 7.807 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 1.945 0 1.945 0 1.945 2192.7042 7.4259336e+08 7.4259336e+08 7.4259336e+08 7.4259336e+08 7.4259336e+08 -3.4436811e-08 2.6294405e-07 2.0087899e-07 Loop time of 6.405e-06 on 1 procs for 0 steps with 4 atoms 281.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.405e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4626.00 ave 4626 max 4626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3104.00 ave 3104 max 3104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3104 Ave neighs/atom = 776.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 548.17604757429 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: 0:00:14