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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 6.0705000 6.0705000 6.0705000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.0705000 6.0705000 6.0705000) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.0705000 6.0705000 6.0705000) 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_871795249052_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.49 | 10.49 | 10.49 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 6.0705 0 6.0705 0 6.0705 -5.4088701 -48139.713 -48139.713 -48139.713 -48139.713 -48139.713 7.9514658e-13 3.1805863e-12 3.1805863e-12 Loop time of 9.101e-06 on 1 procs for 0 steps with 4 atoms 109.9% 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 | | 9.101e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36.0000 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72.0000 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72 Ave neighs/atom = 18.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.35221753232894 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 5.6637540 5.6637540 5.6637540 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.6637540 5.6637540 5.6637540) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.6637540 5.6637540 5.6637540) 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.49 | 10.49 | 10.49 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 5.663754 0 5.663754 0 5.663754 -6.8921583 -66159.222 -66159.222 -66159.222 -66159.222 -66159.222 9.7905579e-13 3.9162232e-12 3.9162232e-12 Loop time of 7.598e-06 on 1 procs for 0 steps with 4 atoms 171.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.598e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84.0000 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 42.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.72303956838719 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 5.4116690 5.4116690 5.4116690 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.4116690 5.4116690 5.4116690) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.4116690 5.4116690 5.4116690) 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.49 | 10.49 | 10.49 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 5.411669 0 5.411669 0 5.411669 -7.9438129 -79586.441 -79586.441 -79586.441 -79586.441 -79586.441 5.6117319e-13 -3.9282123e-12 -3.9282123e-12 Loop time of 6.555e-06 on 1 procs for 0 steps with 4 atoms 106.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.555e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84.0000 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 42.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.98595323226827 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 5.2285160 5.2285160 5.2285160 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2285160 5.2285160 5.2285160) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2285160 5.2285160 5.2285160) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.49 | 10.49 | 10.49 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 5.228516 0 5.228516 0 5.228516 -8.7666076 -90119.568 -90119.568 -90119.568 -90119.568 -90119.568 0 0 0 Loop time of 6.414e-06 on 1 procs for 0 steps with 4 atoms 124.7% 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 | | 6.414e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84.0000 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 42.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.19165190077715 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 5.0845800 5.0845800 5.0845800 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.0845800 5.0845800 5.0845800) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.0845800 5.0845800 5.0845800) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.49 | 10.49 | 10.49 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 5.08458 0 5.08458 0 5.08458 -9.4422046 -98458.965 -98458.965 -98458.965 -98458.965 -98458.965 6.7658979e-12 1.6516908e-12 9.7707715e-12 Loop time of 6.405e-06 on 1 procs for 0 steps with 4 atoms 124.9% 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 | | 6.405e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84.0000 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168.000 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168 Ave neighs/atom = 42.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.36055115647289 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.9659930 4.9659930 4.9659930 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.9659930 4.9659930 4.9659930) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.9659930 4.9659930 4.9659930) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.49 | 10.49 | 10.49 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 4.965993 0 4.965993 0 4.965993 -10.012704 -104968.77 -104968.77 -104968.77 -104968.77 -104968.77 1.3071973e-11 1.9493765e-11 4.969051e-12 Loop time of 6.425e-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 | | 6.425e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168.000 ave 168 max 168 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 FullNghs: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216 Ave neighs/atom = 54.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.50317603242308 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.8651490 4.8651490 4.8651490 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.8651490 4.8651490 4.8651490) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.8651490 4.8651490 4.8651490) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.49 | 10.49 | 10.49 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 4.865149 0 4.865149 0 4.865149 -10.503056 -109868.89 -109868.89 -109868.89 -109868.89 -109868.89 7.7230573e-12 -1.2950081e-12 1.7935523e-12 Loop time of 6.465e-06 on 1 procs for 0 steps with 4 atoms 123.7% 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 | | 6.465e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168.000 ave 168 max 168 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 FullNghs: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216 Ave neighs/atom = 54.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.62576389357503 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.7774230 4.7774230 4.7774230 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.7774230 4.7774230 4.7774230) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.7774230 4.7774230 4.7774230) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.49 | 10.49 | 10.49 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 4.777423 0 4.777423 0 4.777423 -10.929379 -113290.16 -113290.16 -113290.16 -113290.16 -113290.16 4.893726e-12 -5.7617981e-12 5.6451044e-12 Loop time of 6.415e-06 on 1 procs for 0 steps with 4 atoms 140.3% 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 | | 6.415e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168.000 ave 168 max 168 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 FullNghs: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216 Ave neighs/atom = 54.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.73234483712478 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.6997930 4.6997930 4.6997930 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.6997930 4.6997930 4.6997930) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.6997930 4.6997930 4.6997930) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 4.699793 0 4.699793 0 4.699793 -11.302765 -115324.38 -115324.38 -115324.38 -115324.38 -115324.38 7.7105094e-12 5.5262085e-12 2.1033896e-12 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: 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 FullNghs: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216 Ave neighs/atom = 54.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.82569127372015 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.6301720 4.6301720 4.6301720 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.6301720 4.6301720 4.6301720) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.6301720 4.6301720 4.6301720) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 4.630172 0 4.630172 0 4.630172 -11.631234 -116036.21 -116036.21 -116036.21 -116036.21 -116036.21 8.9598186e-12 7.2772277e-12 5.4931388e-12 Loop time of 6.495e-06 on 1 procs for 0 steps with 4 atoms 138.6% 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 | | 6.495e-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 FullNghs: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216 Ave neighs/atom = 54.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.90780852994962 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.5670610 4.5670610 4.5670610 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5670610 4.5670610 4.5670610) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5670610 4.5670610 4.5670610) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 4.567061 0 4.567061 0 4.567061 -11.920786 -115471.5 -115471.5 -115471.5 -115471.5 -115471.5 9.3369357e-12 -2.1444579e-12 5.3356154e-12 Loop time of 7.056e-06 on 1 procs for 0 steps with 4 atoms 170.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.056e-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 FullNghs: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216 Ave neighs/atom = 54.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.98019658742948 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.5093460 4.5093460 4.5093460 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5093460 4.5093460 4.5093460) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5093460 4.5093460 4.5093460) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 4.509346 0 4.509346 0 4.509346 -12.176049 -113663.8 -113663.8 -113663.8 -113663.8 -113663.8 -1.9409704e-12 -6.4022467e-12 -4.474658e-12 Loop time of 6.596e-06 on 1 procs for 0 steps with 4 atoms 136.4% 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 | | 6.596e-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 FullNghs: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216 Ave neighs/atom = 54.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.044012156952 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.4561760 4.4561760 4.4561760 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.4561760 4.4561760 4.4561760) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.4561760 4.4561760 4.4561760) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 4.456176 0 4.456176 0 4.456176 -12.400678 -110637.99 -110637.99 -110637.99 -110637.99 -110637.99 3.0158072e-12 3.097709e-12 1.3148577e-11 Loop time of 6.385e-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 | | 6.385e-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 FullNghs: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.10016942477182 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.4068890 4.4068890 4.4068890 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.4068890 4.4068890 4.4068890) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.4068890 4.4068890 4.4068890) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 4.406889 0 4.406889 0 4.406889 -12.597611 -106412.84 -106412.84 -106412.84 -106412.84 -106412.84 -1.1431072e-11 5.7591735e-12 -4.6418431e-12 Loop time of 6.725e-06 on 1 procs for 0 steps with 4 atoms 133.8% 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 | | 6.725e-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 FullNghs: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.1494026423435 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.3609540 4.3609540 4.3609540 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3609540 4.3609540 4.3609540) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3609540 4.3609540 4.3609540) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 4.360954 0 4.360954 0 4.360954 -12.769272 -101002.1 -101002.1 -101002.1 -101002.1 -101002.1 -2.1424635e-12 -2.19292e-12 -2.148936e-12 Loop time of 6.815e-06 on 1 procs for 0 steps with 4 atoms 146.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.815e-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 FullNghs: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.19231806003358 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.3179450 4.3179450 4.3179450 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3179450 4.3179450 4.3179450) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3179450 4.3179450 4.3179450) 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 4.317945 0 4.317945 0 4.317945 -12.917666 -94416.306 -94416.306 -94416.306 -94416.306 -94416.306 3.3142138e-12 6.2400433e-12 6.2314125e-12 Loop time of 6.395e-06 on 1 procs for 0 steps with 4 atoms 234.6% 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 | | 6.395e-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 FullNghs: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.22941647170033 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.2775120 4.2775120 4.2775120 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2775120 4.2775120 4.2775120) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2775120 4.2775120 4.2775120) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 4.277512 0 4.277512 0 4.277512 -13.044482 -86663.312 -86663.312 -86663.312 -86663.312 -86663.312 -1.1351757e-12 -3.1582887e-12 1.4160142e-12 Loop time of 6.656e-06 on 1 procs for 0 steps with 4 atoms 135.2% 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 | | 6.656e-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 FullNghs: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.26112062252838 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.2393630 4.2393630 4.2393630 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2393630 4.2393630 4.2393630) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2393630 4.2393630 4.2393630) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 4.239363 0 4.239363 0 4.239363 -13.151167 -77748.544 -77748.544 -77748.544 -77748.544 -77748.544 1.748559e-12 -4.8676203e-12 -2.5398262e-12 Loop time of 7.067e-06 on 1 procs for 0 steps with 4 atoms 184.0% 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 | | 7.067e-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 FullNghs: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.28779180748257 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.2032540 4.2032540 4.2032540 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2032540 4.2032540 4.2032540) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2032540 4.2032540 4.2032540) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 4.203254 0 4.203254 0 4.203254 -13.23896 -67675.987 -67675.987 -67675.987 -67675.987 -67675.987 -5.989531e-12 -9.3824528e-12 -4.5988288e-12 Loop time of 6.535e-06 on 1 procs for 0 steps with 4 atoms 153.0% 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 | | 6.535e-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 FullNghs: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.3097400170238 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.1689770 4.1689770 4.1689770 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1689770 4.1689770 4.1689770) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1689770 4.1689770 4.1689770) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 4.168977 0 4.168977 0 4.168977 -13.30894 -56447.859 -56447.859 -56447.859 -56447.859 -56447.859 6.1372257e-13 -7.1872667e-12 1.443207e-12 Loop time of 6.605e-06 on 1 procs for 0 steps with 4 atoms 136.3% 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 | | 6.605e-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 FullNghs: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.32723505635792 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.1363570 4.1363570 4.1363570 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1363570 4.1363570 4.1363570) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1363570 4.1363570 4.1363570) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 4.136357 0 4.136357 0 4.136357 -13.362047 -44066.37 -44066.37 -44066.37 -44066.37 -44066.37 -2.5108904e-12 -2.7171537e-12 -2.6852449e-12 Loop time of 6.485e-06 on 1 procs for 0 steps with 4 atoms 123.4% 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 | | 6.485e-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 FullNghs: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.34051168304237 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.1052390 4.1052390 4.1052390 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1052390 4.1052390 4.1052390) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1052390 4.1052390 4.1052390) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 4.105239 0 4.105239 0 4.105239 -13.399115 -30531.194 -30531.194 -30531.194 -30531.194 -30531.194 6.3631265e-13 -6.3020089e-13 -5.9756101e-13 Loop time of 6.375e-06 on 1 procs for 0 steps with 4 atoms 141.2% 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: 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 FullNghs: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.3497787018112 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0754920 4.0754920 4.0754920 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0754920 4.0754920 4.0754920) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0754920 4.0754920 4.0754920) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 4.075492 0 4.075492 0 4.075492 -13.42088 -15842.723 -15842.723 -15842.723 -15842.723 -15842.723 1.6292573e-13 -1.2240492e-12 5.0860912e-12 Loop time of 6.345e-06 on 1 procs for 0 steps with 4 atoms 141.8% 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 | | 6.345e-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 FullNghs: 344.000 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.3552199226392 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0470000 4.0470000 4.0470000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0470000 4.0470000 4.0470000) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0470000 4.0470000 4.0470000) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 4.047 0 4.047 0 4.047 -13.428 -0.2535209 -0.2535209 -0.2535209 -0.2535209 -0.2535209 1.2949644e-15 0 5.4406197e-12 Loop time of 6.785e-06 on 1 procs for 0 steps with 4 atoms 132.6% 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 | | 6.785e-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 FullNghs: 344.000 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.35699999842105 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0181960 4.0181960 4.0181960 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0181960 4.0181960 4.0181960) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0181960 4.0181960 4.0181960) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 4.018196 0 4.018196 0 4.018196 -13.420328 17835.043 17835.043 17835.043 17835.043 17835.043 8.5679566e-13 1.7189463e-12 7.1970835e-12 Loop time of 6.315e-06 on 1 procs for 0 steps with 4 atoms 142.5% 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 | | 6.315e-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 FullNghs: 344.000 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.3550820203009 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.9885130 3.9885130 3.9885130 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9885130 3.9885130 3.9885130) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9885130 3.9885130 3.9885130) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 3.988513 0 3.988513 0 3.988513 -13.395561 38167.222 38167.222 38167.222 38167.222 38167.222 6.9266446e-13 1.1213664e-11 -6.1324726e-13 Loop time of 6.415e-06 on 1 procs for 0 steps with 4 atoms 155.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.415e-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 FullNghs: 344.000 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.34889025433945 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.9578960 3.9578960 3.9578960 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9578960 3.9578960 3.9578960) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9578960 3.9578960 3.9578960) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 3.957896 0 3.957896 0 3.957896 -13.350714 61399.382 61399.382 61399.382 61399.382 61399.382 1.4344898e-12 3.0651012e-12 -8.4052135e-12 Loop time of 6.475e-06 on 1 procs for 0 steps with 4 atoms 154.4% 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 | | 6.475e-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 FullNghs: 344.000 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.33767844003165 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.9262850 3.9262850 3.9262850 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9262850 3.9262850 3.9262850) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9262850 3.9262850 3.9262850) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 3.926285 0 3.926285 0 3.926285 -13.282244 88013.188 88013.188 88013.188 88013.188 88013.188 -5.8776689e-12 -2.1237671e-12 -3.5931843e-12 Loop time of 6.515e-06 on 1 procs for 0 steps with 4 atoms 138.1% 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 | | 6.515e-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 FullNghs: 344.000 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.320560887092 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8936120 3.8936120 3.8936120 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8936120 3.8936120 3.8936120) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8936120 3.8936120 3.8936120) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 3.893612 0 3.893612 0 3.893612 -13.185921 118590.04 118590.04 118590.04 118590.04 118590.04 3.0077111e-12 4.5613596e-12 1.0582354e-11 Loop time of 6.815e-06 on 1 procs for 0 steps with 4 atoms 146.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.815e-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 FullNghs: 344.000 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.2964802702337 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8598030 3.8598030 3.8598030 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8598030 3.8598030 3.8598030) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8598030 3.8598030 3.8598030) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 3.859803 0 3.859803 0 3.859803 -13.05668 153833.09 153833.09 153833.09 153833.09 153833.09 -1.2367459e-11 -1.6481608e-11 -1.6457441e-11 Loop time of 6.535e-06 on 1 procs for 0 steps with 4 atoms 137.7% 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 | | 6.535e-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 FullNghs: 344.000 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.26416994321372 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8247780 3.8247780 3.8247780 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8247780 3.8247780 3.8247780) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8247780 3.8247780 3.8247780) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 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 3.824778 0 3.824778 0 3.824778 -12.888428 194596.84 194596.84 194596.84 194596.84 194596.84 -6.3581663e-12 -1.4759142e-11 -1.7944434e-11 Loop time of 6.314e-06 on 1 procs for 0 steps with 4 atoms 142.5% 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 | | 6.314e-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 FullNghs: 344.000 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.22210706586357 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.7884450 3.7884450 3.7884450 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7884450 3.7884450 3.7884450) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7884450 3.7884450 3.7884450) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.53 | 10.53 | 10.53 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 3.788445 0 3.788445 0 3.788445 -12.673779 241933.22 241933.22 241933.22 241933.22 241933.22 1.9637657e-11 2.6126713e-11 0 Loop time of 6.325e-06 on 1 procs for 0 steps with 4 atoms 221.3% 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 | | 6.325e-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 FullNghs: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.16844472373818 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.7507020 3.7507020 3.7507020 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7507020 3.7507020 3.7507020) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7507020 3.7507020 3.7507020) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.53 | 10.53 | 10.53 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 3.750702 0 3.750702 0 3.750702 -12.403734 297142.25 297142.25 297142.25 297142.25 297142.25 -1.6859024e-11 -2.2347286e-11 -8.9810542e-12 Loop time of 6.675e-06 on 1 procs for 0 steps with 4 atoms 149.8% 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: 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 FullNghs: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.10093349257627 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.7114360 3.7114360 3.7114360 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7114360 3.7114360 3.7114360) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7114360 3.7114360 3.7114360) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.53 | 10.53 | 10.53 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 3.711436 0 3.711436 0 3.711436 -12.067273 361842.28 361842.28 361842.28 361842.28 361842.28 1.0444272e-11 -1.8755722e-12 -1.8755722e-12 Loop time of 6.515e-06 on 1 procs for 0 steps with 4 atoms 184.2% 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 | | 6.515e-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 FullNghs: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.01681827844238 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6705190 3.6705190 3.6705190 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6705190 3.6705190 3.6705190) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6705190 3.6705190 3.6705190) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.53 | 10.53 | 10.53 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 3.670519 0 3.670519 0 3.670519 -11.650787 438069.13 438069.13 438069.13 438069.13 438069.13 -3.2385723e-11 -3.2162069e-11 -3.2119917e-11 Loop time of 6.575e-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 | | 6.575e-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 FullNghs: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.9126968569328 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6278060 3.6278060 3.6278060 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6278060 3.6278060 3.6278060) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6278060 3.6278060 3.6278060) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.53 | 10.53 | 10.53 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 3.627806 0 3.627806 0 3.627806 -11.137345 528407.59 528407.59 528407.59 528407.59 528407.59 -6.5993707e-15 6.6768538e-11 4.4298917e-11 Loop time of 6.786e-06 on 1 procs for 0 steps with 4 atoms 191.6% 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 | | 6.786e-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 FullNghs: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.7843363224852 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5831310 3.5831310 3.5831310 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5831310 3.5831310 3.5831310) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5831310 3.5831310 3.5831310) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.53 | 10.53 | 10.53 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 3.583131 0 3.583131 0 3.583131 -10.505688 636176.04 636176.04 636176.04 636176.04 636176.04 3.0933034e-11 3.7624115e-11 6.8542044e-11 Loop time of 6.515e-06 on 1 procs for 0 steps with 4 atoms 184.2% 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 | | 6.515e-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 FullNghs: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.62642208386062 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5363070 3.5363070 3.5363070 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5363070 3.5363070 3.5363070) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5363070 3.5363070 3.5363070) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.59 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 3.536307 0 3.536307 0 3.536307 -9.7289411 765673.44 765673.44 765673.44 765673.44 765673.44 4.0208762e-11 -1.4345032e-11 -6.2627927e-11 Loop time of 6.425e-06 on 1 procs for 0 steps with 4 atoms 155.6% 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 | | 6.425e-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 FullNghs: 560.000 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.43223528321011 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.4871140 3.4871140 3.4871140 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4871140 3.4871140 3.4871140) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4871140 3.4871140 3.4871140) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.59 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 3.487114 0 3.487114 0 3.487114 -8.7726429 922562.6 922562.6 922562.6 922562.6 922562.6 -2.5169431e-11 -2.6037908e-11 -4.3030551e-11 Loop time of 6.455e-06 on 1 procs for 0 steps with 4 atoms 139.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.455e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 FullNghs: 560.000 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.19316072912156 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.4353020 3.4353020 3.4353020 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4353020 3.4353020 3.4353020) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4353020 3.4353020 3.4353020) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.59 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 3.435302 0 3.435302 0 3.435302 -7.592302 1114374 1114374 1114374 1114374 1114374 -1.4917799e-10 -7.3132176e-11 -9.0665389e-11 Loop time of 6.505e-06 on 1 procs for 0 steps with 4 atoms 138.4% 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 | | 6.505e-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 FullNghs: 560.000 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.89807549417024 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.3805760 3.3805760 3.3805760 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3805760 3.3805760 3.3805760) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3805760 3.3805760 3.3805760) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.59 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 3.380576 0 3.380576 0 3.380576 -6.1295717 1351309.6 1351309.6 1351309.6 1351309.6 1351309.6 1.2893111e-10 -3.6131704e-11 -3.600581e-11 Loop time of 6.475e-06 on 1 procs for 0 steps with 4 atoms 200.8% 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 | | 6.475e-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 FullNghs: 560.000 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.53239291865082 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.3225870 3.3225870 3.3225870 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3225870 3.3225870 3.3225870) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3225870 3.3225870 3.3225870) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.60 | 10.60 | 10.60 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 3.322587 0 3.322587 0 3.322587 -4.3068723 1647427.7 1647427.7 1647427.7 1647427.7 1647427.7 1.9382021e-11 6.4501328e-11 6.3876205e-11 Loop time of 6.284e-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 | | 6.284e-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 FullNghs: 704.000 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704 Ave neighs/atom = 176.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.07671808319967 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.2609220 3.2609220 3.2609220 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2609220 3.2609220 3.2609220) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2609220 3.2609220 3.2609220) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.60 | 10.60 | 10.60 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 3.260922 0 3.260922 0 3.260922 -2.0195316 2022464.3 2022464.3 2022464.3 2022464.3 2022464.3 -2.0551821e-11 -1.094889e-10 -1.5060735e-10 Loop time of 6.425e-06 on 1 procs for 0 steps with 4 atoms 186.8% 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 | | 6.425e-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 FullNghs: 704.000 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704 Ave neighs/atom = 176.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.504882887578483 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1950830 3.1950830 3.1950830 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1950830 3.1950830 3.1950830) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1950830 3.1950830 3.1950830) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.60 | 10.60 | 10.60 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 3.195083 0 3.195083 0 3.195083 0.87636259 2504767.6 2504767.6 2504767.6 2504767.6 2504767.6 -1.0905269e-10 -1.7033621e-10 -3.8847562e-10 Loop time of 6.395e-06 on 1 procs for 0 steps with 4 atoms 140.7% 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 | | 6.395e-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 FullNghs: 704.000 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704 Ave neighs/atom = 176.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.219090647944648 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1244650 3.1244650 3.1244650 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1244650 3.1244650 3.1244650) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1244650 3.1244650 3.1244650) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.60 | 10.60 | 10.60 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 3.124465 0 3.124465 0 3.124465 4.5827857 3136650.7 3136650.7 3136650.7 3136650.7 3136650.7 -1.3999588e-10 -1.8360676e-10 -1.8360676e-10 Loop time of 6.455e-06 on 1 procs for 0 steps with 4 atoms 139.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.455e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 FullNghs: 800.000 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800 Ave neighs/atom = 200.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.14569641795845 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.0483180 3.0483180 3.0483180 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0483180 3.0483180 3.0483180) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0483180 3.0483180 3.0483180) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.60 | 10.60 | 10.60 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 3.048318 0 3.048318 0 3.048318 9.3936589 3987298.8 3987298.8 3987298.8 3987298.8 3987298.8 7.477563e-14 -1.6670675e-10 1.3471946e-10 Loop time of 5.994e-06 on 1 procs for 0 steps with 4 atoms 200.2% 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 | | 5.994e-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 FullNghs: 800.000 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800 Ave neighs/atom = 200.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 2.34841473138157 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.9657020 2.9657020 2.9657020 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9657020 2.9657020 2.9657020) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9657020 2.9657020 2.9657020) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.60 | 10.60 | 10.60 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 2.965702 0 2.965702 0 2.965702 15.755511 5171115.5 5171115.5 5171115.5 5171115.5 5171115.5 2.1813773e-10 1.9461565e-10 1.9488203e-10 Loop time of 6.806e-06 on 1 procs for 0 steps with 4 atoms 191.0% 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 | | 6.806e-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 FullNghs: 896.000 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896 Ave neighs/atom = 224.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 3.93887763649353 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8754170 2.8754170 2.8754170 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8754170 2.8754170 2.8754170) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8754170 2.8754170 2.8754170) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.60 | 10.60 | 10.60 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 2.875417 0 2.875417 0 2.875417 24.373243 6882205.6 6882205.6 6882205.6 6882205.6 6882205.6 -1.1967008e-10 3.5843487e-10 5.9739145e-10 Loop time of 8.93e-06 on 1 procs for 0 steps with 4 atoms 201.6% 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 | | 8.93e-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 FullNghs: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992 Ave neighs/atom = 248.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 6.0933108689116 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.7758890 2.7758890 2.7758890 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7758890 2.7758890 2.7758890) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7758890 2.7758890 2.7758890) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 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 2.775889 0 2.775889 0 2.775889 36.408089 9465039.2 9465039.2 9465039.2 9465039.2 9465039.2 6.6573059e-11 3.1275943e-10 3.1314924e-10 Loop time of 7.127e-06 on 1 procs for 0 steps with 4 atoms 182.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.127e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 FullNghs: 1280.00 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280 Ave neighs/atom = 320.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 9.10202212846298 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.6650100 2.6650100 2.6650100 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6650100 2.6650100 2.6650100) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6650100 2.6650100 2.6650100) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 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 2.66501 0 2.66501 0 2.66501 53.864269 13562984 13562984 13562984 13562984 13562984 7.518203e-10 7.8397823e-10 7.8500611e-10 Loop time of 6.525e-06 on 1 procs for 0 steps with 4 atoms 168.6% 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 | | 6.525e-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 FullNghs: 1280.00 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280 Ave neighs/atom = 320.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 13.4660673416669 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.5398530 2.5398530 2.5398530 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5398530 2.5398530 2.5398530) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5398530 2.5398530 2.5398530) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 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 2.539853 0 2.539853 0 2.539853 80.395152 20453674 20453674 20453674 20453674 20453674 -5.2111801e-10 -3.521957e-09 -2.8274723e-09 Loop time of 6.455e-06 on 1 procs for 0 steps with 4 atoms 170.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.455e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 FullNghs: 1472.00 ave 1472 max 1472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1472 Ave neighs/atom = 368.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 20.0987879303376 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.3961890 2.3961890 2.3961890 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3961890 2.3961890 2.3961890) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3961890 2.3961890 2.3961890) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 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 2.396189 0 2.396189 0 2.396189 123.0932 32870943 32870943 32870943 32870943 32870943 1.6548832e-09 6.6340777e-10 1.4900413e-09 Loop time of 6.996e-06 on 1 procs for 0 steps with 4 atoms 142.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.996e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 FullNghs: 1712.00 ave 1712 max 1712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712 Ave neighs/atom = 428.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 30.7733001432013 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.2275790 2.2275790 2.2275790 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2275790 2.2275790 2.2275790) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2275790 2.2275790 2.2275790) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.75 | 10.75 | 10.75 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.227579 0 2.227579 0 2.227579 196.8088 57259033 57259033 57259033 57259033 57259033 -1.1202227e-12 4.3067327e-09 4.3067327e-09 Loop time of 6.355e-06 on 1 procs for 0 steps with 4 atoms 141.6% 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 | | 6.355e-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 FullNghs: 2216.00 ave 2216 max 2216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2216 Ave neighs/atom = 554.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 49.2021989326815 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.0235000 2.0235000 2.0235000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0235000 2.0235000 2.0235000) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0235000 2.0235000 2.0235000) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 2.0235 0 2.0235 0 2.0235 335.80356 1.1110813e+08 1.1110813e+08 1.1110813e+08 1.1110813e+08 1.1110813e+08 1.3733345e-09 4.1260653e-09 1.3766969e-09 Loop time of 6.435e-06 on 1 procs for 0 steps with 4 atoms 155.4% 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 | | 6.435e-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: 1364.00 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2728.00 ave 2728 max 2728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2728 Ave neighs/atom = 682.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 83.9508887940167 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: 0:00:09