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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 5.7437200 5.7437200 5.7437200 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.7437200 5.7437200 5.7437200) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.7437200 5.7437200 5.7437200) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX2vin2L/Si_2.meam.spline with DATE: 2012-02-01 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_662785656123_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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.714 | 5.714 | 5.714 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 5.74372 0 5.74372 0 5.74372 -0.36700326 -5642.1663 -5642.1663 -5642.1663 -5642.1663 -5642.1663 0 0 0 Loop time of 9.482e-06 on 1 procs for 0 steps with 4 atoms 147.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.482e-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: -0.091750815434561 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 5.3588700 5.3588700 5.3588700 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.3588700 5.3588700 5.3588700) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.3588700 5.3588700 5.3588700) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXJkpZXM/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.714 | 5.714 | 5.714 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 5.35887 0 5.35887 0 5.35887 -0.12357405 29008.509 29008.509 29008.509 29008.509 29008.509 -2.8896213e-13 -1.1558485e-12 -1.1558485e-12 Loop time of 9.192e-06 on 1 procs for 0 steps with 4 atoms 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.192e-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: -0.0308935137014945 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 5.1203560 5.1203560 5.1203560 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.1203560 5.1203560 5.1203560) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.1203560 5.1203560 5.1203560) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXOqTLRK/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.714 | 5.714 | 5.714 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 5.120356 0 5.120356 0 5.120356 0.15015398 4619.2935 4619.2935 4619.2935 4619.2935 4619.2935 4.1406654e-14 0 0 Loop time of 7.728e-06 on 1 procs for 0 steps with 4 atoms 207.0% 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 | | 7.728e-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: 0.0375384954097 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.9470620 4.9470620 4.9470620 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.9470620 4.9470620 4.9470620) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.9470620 4.9470620 4.9470620) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXntiKtM/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.714 | 5.714 | 5.714 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 4.947062 0 4.947062 0 4.947062 -0.030019012 -57637.56 -57637.56 -57637.56 -57637.56 -57637.56 7.3459595e-13 3.4730437e-12 5.3465987e-13 Loop time of 6.926e-06 on 1 procs for 0 steps with 4 atoms 86.6% 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 | | 6.926e-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: -0.0075047530479682 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.8108740 4.8108740 4.8108740 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.8108740 4.8108740 4.8108740) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.8108740 4.8108740 4.8108740) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXCWzdJK/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.810874 0 4.810874 0 4.810874 -0.9158559 -242660.76 -242660.76 -242660.76 -242660.76 -242660.76 3.1950572e-12 1.4128143e-11 1.4203028e-11 Loop time of 6.124e-06 on 1 procs for 0 steps with 4 atoms 196.0% 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 | | 6.124e-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: -0.228963974845453 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.6986710 4.6986710 4.6986710 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.6986710 4.6986710 4.6986710) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.6986710 4.6986710 4.6986710) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXDuJkFM/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.698671 0 4.698671 0 4.698671 -2.4860462 -423324.22 -423324.22 -423324.22 -423324.22 -423324.22 0 -1.1360079e-11 -1.2003103e-11 Loop time of 6.856e-06 on 1 procs for 0 steps with 4 atoms 72.9% 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 | | 6.856e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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: -0.621511540505255 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.6032560 4.6032560 4.6032560 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.6032560 4.6032560 4.6032560) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.6032560 4.6032560 4.6032560) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXQsSKVM/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.603256 0 4.603256 0 4.603256 -4.4307541 -583014.47 -583014.47 -583014.47 -583014.47 -583014.47 -6.3825356e-12 -3.8295214e-11 -3.7383423e-11 Loop time of 6.515e-06 on 1 procs for 0 steps with 4 atoms 76.7% 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 | | 6.515e-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: 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: -1.10768852703102 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.5202530 4.5202530 4.5202530 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5202530 4.5202530 4.5202530) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5202530 4.5202530 4.5202530) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXJLNSXM/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.520253 0 4.520253 0 4.520253 -6.518681 -703649.88 -703649.88 -703649.88 -703649.88 -703649.88 5.7776817e-12 2.8888409e-12 3.8517878e-12 Loop time of 6.836e-06 on 1 procs for 0 steps with 4 atoms 73.1% 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 | | 6.836e-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: -1.62967025347442 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.4468010 4.4468010 4.4468010 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.4468010 4.4468010 4.4468010) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.4468010 4.4468010 4.4468010) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX0xDqQK/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.446801 0 4.446801 0 4.446801 -8.5661418 -768036.93 -768036.93 -768036.93 -768036.93 -768036.93 3.236663e-11 -6.0687432e-11 -6.0687432e-11 Loop time of 6.716e-06 on 1 procs for 0 steps with 4 atoms 178.7% 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 | | 6.716e-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: -2.1415354549763 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.3809280 4.3809280 4.3809280 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3809280 4.3809280 4.3809280) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3809280 4.3809280 4.3809280) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXlri6aL/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.380928 0 4.380928 0 4.380928 -10.424786 -766376.7 -766376.7 -766376.7 -766376.7 -766376.7 3.8079808e-11 1.2693269e-10 1.227016e-10 Loop time of 6.796e-06 on 1 procs for 0 steps with 4 atoms 73.6% 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 | | 6.796e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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: -2.6061966084168 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.3212140 4.3212140 4.3212140 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3212140 4.3212140 4.3212140) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3212140 4.3212140 4.3212140) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXui82TM/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.321214 0 4.321214 0 4.321214 -11.982734 -692441.48 -692441.48 -692441.48 -692441.48 -692441.48 0 1.014054e-10 2.6453583e-11 Loop time of 6.655e-06 on 1 procs for 0 steps with 4 atoms 75.1% 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 | | 6.655e-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: -2.99568349848087 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.2666060 4.2666060 4.2666060 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2666060 4.2666060 4.2666060) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2666060 4.2666060 4.2666060) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXaYPUiK/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.266606 0 4.266606 0 4.266606 -13.166784 -550829.42 -550829.42 -550829.42 -550829.42 -550829.42 -3.2062767e-11 -1.4657265e-10 -2.1069819e-10 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: 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: -3.29169590452425 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.2162990 4.2162990 4.2162990 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2162990 4.2162990 4.2162990) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2162990 4.2162990 4.2162990) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXoi3RPK/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.216299 0 4.216299 0 4.216299 -13.961558 -388467.1 -388467.1 -388467.1 -388467.1 -388467.1 8.5433635e-11 -3.6071979e-10 -3.986903e-10 Loop time of 6.856e-06 on 1 procs for 0 steps with 4 atoms 72.9% 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 | | 6.856e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 360.000 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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: -3.49038962494452 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.1696650 4.1696650 4.1696650 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1696650 4.1696650 4.1696650) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1696650 4.1696650 4.1696650) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXqGIcgL/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.169665 0 4.169665 0 4.169665 -14.448817 -247932.75 -247932.75 -247932.75 -247932.75 -247932.75 6.8702909e-11 5.1036447e-10 4.1221745e-10 Loop time of 6.304e-06 on 1 procs for 0 steps with 4 atoms 190.4% 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 | | 6.304e-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: -3.61220437442942 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.1262030 4.1262030 4.1262030 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1262030 4.1262030 4.1262030) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1262030 4.1262030 4.1262030) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXHTxnKM/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.126203 0 4.126203 0 4.126203 -14.717584 -142077.96 -142077.96 -142077.96 -142077.96 -142077.96 2.126905e-10 2.4307486e-10 3.7474041e-10 Loop time of 6.586e-06 on 1 procs for 0 steps with 4 atoms 60.7% 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 | | 6.586e-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: -3.67939609020335 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0855100 4.0855100 4.0855100 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0855100 4.0855100 4.0855100) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0855100 4.0855100 4.0855100) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXGvXnwM/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.08551 0 4.08551 0 4.08551 -14.860391 -89177.19 -89177.19 -89177.19 -89177.19 -89177.19 -1.2520538e-10 2.0867563e-11 -1.0433782e-11 Loop time of 6.775e-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 | | 6.775e-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: -3.71509765561547 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0472530 4.0472530 4.0472530 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0472530 4.0472530 4.0472530) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0472530 4.0472530 4.0472530) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXIPaiQK/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.047253 0 4.047253 0 4.047253 -14.963305 -93922.449 -93922.449 -93922.449 -93922.449 -93922.449 -1.0732466e-10 2.7904411e-10 2.3611425e-10 Loop time of 6.726e-06 on 1 procs for 0 steps with 4 atoms 59.5% 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 | | 6.726e-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: -3.74082613071227 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0111580 4.0111580 4.0111580 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0111580 4.0111580 4.0111580) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0111580 4.0111580 4.0111580) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXFimfLL/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 4.011158 0 4.011158 0 4.011158 -15.091762 -147726.02 -147726.02 -147726.02 -147726.02 -147726.02 -1.4332258e-10 -1.9844665e-10 -1.7639702e-10 Loop time of 6.425e-06 on 1 procs for 0 steps with 4 atoms 217.9% 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 | | 6.425e-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: -3.77294049240933 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.9769920 3.9769920 3.9769920 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9769920 3.9769920 3.9769920) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9769920 3.9769920 3.9769920) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXdSNvLL/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.976992 0 3.976992 0 3.976992 -15.283025 -230817.4 -230817.4 -230817.4 -230817.4 -230817.4 1.2442542e-10 3.2803065e-10 3.6196486e-10 Loop time of 7.006e-06 on 1 procs for 0 steps with 4 atoms 71.4% 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 | | 7.006e-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: -3.82075619572712 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.9445610 3.9445610 3.9445610 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9445610 3.9445610 3.9445610) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9445610 3.9445610 3.9445610) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX2mg6FL/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.944561 0 3.944561 0 3.944561 -15.543745 -314979.77 -314979.77 -314979.77 -314979.77 -314979.77 -7.5352542e-11 -6.9556192e-11 -1.3911238e-10 Loop time of 6.656e-06 on 1 procs for 0 steps with 4 atoms 60.1% 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 | | 6.656e-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: 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: -3.88593620607368 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.9136960 3.9136960 3.9136960 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9136960 3.9136960 3.9136960) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9136960 3.9136960 3.9136960) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX150JWL/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.913696 0 3.913696 0 3.913696 -15.851472 -367392.92 -367392.92 -367392.92 -367392.92 -367392.92 4.1541996e-11 -1.1869142e-10 -8.9018562e-11 Loop time of 6.756e-06 on 1 procs for 0 steps with 4 atoms 74.0% 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 | | 6.756e-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: -3.96286799170845 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8842540 3.8842540 3.8842540 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8842540 3.8842540 3.8842540) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8842540 3.8842540 3.8842540) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXLEUWdN/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.884254 0 3.884254 0 3.884254 -16.159667 -354135.49 -354135.49 -354135.49 -354135.49 -354135.49 -4.2493818e-11 -1.2141091e-10 -1.0319927e-10 Loop time of 8.811e-06 on 1 procs for 0 steps with 4 atoms 204.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.811e-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: -4.03991675101385 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8561080 3.8561080 3.8561080 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8561080 3.8561080 3.8561080) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8561080 3.8561080 3.8561080) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX8vEQzJ/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.856108 0 3.856108 0 3.856108 -16.402782 -241659.53 -241659.53 -241659.53 -241659.53 -241659.53 -8.6862245e-11 8.6862245e-11 1.1788448e-10 Loop time of 1.1216e-05 on 1 procs for 0 steps with 4 atoms 205.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-05 | | |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: -4.10069538875687 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8291500 3.8291500 3.8291500 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8291500 3.8291500 3.8291500) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8291500 3.8291500 3.8291500) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXhePnFJ/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.82915 0 3.82915 0 3.82915 -16.502582 -1.6372125 -1.6372125 -1.6372125 -1.6372125 -1.6372125 0 -5.06913e-11 -3.041478e-10 Loop time of 7.257e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.257e-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: -4.12564541549937 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8018960 3.8018960 3.8018960 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8018960 3.8018960 3.8018960) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8018960 3.8018960 3.8018960) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX1m8uVI/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.801896 0 3.801896 0 3.801896 -16.358291 423297.34 423297.34 423297.34 423297.34 423297.34 -1.294732e-11 2.8484104e-10 5.178928e-11 Loop time of 7.237e-06 on 1 procs for 0 steps with 4 atoms 234.9% 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 | | 7.237e-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: -4.0895727351588 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.7738110 3.7738110 3.7738110 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7738110 3.7738110 3.7738110) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7738110 3.7738110 3.7738110) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXhv5xlK/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.773811 0 3.773811 0 3.773811 -15.802157 1096708.7 1096708.7 1096708.7 1096708.7 1096708.7 1.3238541e-11 -2.2505521e-10 -2.2505521e-10 Loop time of 7.969e-06 on 1 procs for 0 steps with 4 atoms 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.969e-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: -3.95053921855595 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.7448420 3.7448420 3.7448420 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7448420 3.7448420 3.7448420) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7448420 3.7448420 3.7448420) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXBKSISL/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.744842 0 3.744842 0 3.744842 -14.601216 2094387.2 2094387.2 2094387.2 2094387.2 2094387.2 1.3548153e-10 5.4192611e-11 1.3548153e-10 Loop time of 8.109e-06 on 1 procs for 0 steps with 4 atoms 98.7% 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 | | 8.109e-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: -3.65030402719805 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.7149320 3.7149320 3.7149320 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7149320 3.7149320 3.7149320) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7149320 3.7149320 3.7149320) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXrS9RTM/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.714932 0 3.714932 0 3.714932 -12.45069 3496040.2 3496040.2 3496040.2 3496040.2 3496040.2 -5.5512139e-11 -3.6082891e-10 -3.3307284e-10 Loop time of 8.73e-06 on 1 procs for 0 steps with 4 atoms 252.0% 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 | | 8.73e-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: -3.11267259317138 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6840180 3.6840180 3.6840180 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6840180 3.6840180 3.6840180) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6840180 3.6840180 3.6840180) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXfjNPHJ/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.684018 0 3.684018 0 3.684018 -9.0329192 4827586.3 4827586.3 4827586.3 4827586.3 4827586.3 -1.4230342e-10 2.5614616e-10 2.2768548e-10 Loop time of 8.019e-06 on 1 procs for 0 steps with 4 atoms 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.019e-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: -2.25822979797301 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6520300 3.6520300 3.6520300 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6520300 3.6520300 3.6520300) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6520300 3.6520300 3.6520300) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXDNWO1J/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.715 | 5.715 | 5.715 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 3.65203 0 3.65203 0 3.65203 -5.0471801 5058170.1 5058170.1 5058170.1 5058170.1 5058170.1 -1.4607556e-10 -3.5058135e-10 -2.9215113e-11 Loop time of 6.074e-06 on 1 procs for 0 steps with 4 atoms 82.3% 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 | | 6.074e-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: -1.26179502928728 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6188900 3.6188900 3.6188900 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6188900 3.6188900 3.6188900) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6188900 3.6188900 3.6188900) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXRq9ZTM/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.748 | 5.748 | 5.748 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 3.61889 0 3.61889 0 3.61889 -0.81630492 5251727.8 5251727.8 5251727.8 5251727.8 5251727.8 2.7022588e-10 3.9032627e-10 -3.9032627e-10 Loop time of 6.655e-06 on 1 procs for 0 steps with 4 atoms 210.4% 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 | | 6.655e-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: -0.204076229099645 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5845120 3.5845120 3.5845120 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5845120 3.5845120 3.5845120) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5845120 3.5845120 3.5845120) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXiQzrxK/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.748 | 5.748 | 5.748 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 3.584512 0 3.584512 0 3.584512 3.6342838 5401525.9 5401525.9 5401525.9 5401525.9 5401525.9 -9.2691885e-11 3.7076754e-10 5.870486e-10 Loop time of 6.325e-06 on 1 procs for 0 steps with 4 atoms 79.1% 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 | | 6.325e-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: 0.908570940780942 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5488010 3.5488010 3.5488010 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5488010 3.5488010 3.5488010) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5488010 3.5488010 3.5488010) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXfJgdiM/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.748 | 5.748 | 5.748 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 3.548801 0 3.548801 0 3.548801 8.2880652 5539195.1 5539195.1 5539195.1 5539195.1 5539195.1 -8.9150476e-10 -7.0046802e-10 -6.3678911e-10 Loop time of 6.896e-06 on 1 procs for 0 steps with 4 atoms 217.5% 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 | | 6.896e-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: 2.07201630512479 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5116490 3.5116490 3.5116490 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5116490 3.5116490 3.5116490) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5116490 3.5116490 3.5116490) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX6FpiUJ/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.748 | 5.748 | 5.748 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 3.511649 0 3.511649 0 3.511649 13.14782 5671429.6 5671429.6 5671429.6 5671429.6 5671429.6 2.3002515e-10 0 0 Loop time of 6.355e-06 on 1 procs for 0 steps with 4 atoms 204.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.355e-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: 3.28695497758868 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.4729340 3.4729340 3.4729340 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4729340 3.4729340 3.4729340) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4729340 3.4729340 3.4729340) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXDvv4FL/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.748 | 5.748 | 5.748 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 3.472934 0 3.472934 0 3.472934 18.295916 6053646.1 6053646.1 6053646.1 6053646.1 6053646.1 2.3780393e-10 -6.454678e-10 -9.851877e-10 Loop time of 9.412e-06 on 1 procs for 0 steps with 4 atoms 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.412e-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: 4.57397910886205 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.4325200 3.4325200 3.4325200 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4325200 3.4325200 3.4325200) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4325200 3.4325200 3.4325200) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXF0TdIJ/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.748 | 5.748 | 5.748 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 3.43252 0 3.43252 0 3.43252 24.010136 6631058.2 6631058.2 6631058.2 6631058.2 6631058.2 0 -4.5741952e-10 -7.7409458e-10 Loop time of 6.395e-06 on 1 procs for 0 steps with 4 atoms 78.2% 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 | | 6.395e-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: 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: 6.00253409713115 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.3902500 3.3902500 3.3902500 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3902500 3.3902500 3.3902500) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3902500 3.3902500 3.3902500) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXcFFK0M/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.748 | 5.748 | 5.748 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 3.39025 0 3.39025 0 3.39025 30.435792 7347072.9 7347072.9 7347072.9 7347072.9 7347072.9 0 -9.1296769e-10 -4.3822449e-10 Loop time of 7.507e-06 on 1 procs for 0 steps with 4 atoms 213.1% 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 | | 7.507e-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: 7.60894794894952 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.3459460 3.3459460 3.3459460 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3459460 3.3459460 3.3459460) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3459460 3.3459460 3.3459460) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXSv2jLI/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.748 | 5.748 | 5.748 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 3.345946 0 3.345946 0 3.345946 37.761959 8254433.2 8254433.2 8254433.2 8254433.2 8254433.2 0 -1.1396593e-09 -1.4435685e-09 Loop time of 6.806e-06 on 1 procs for 0 steps with 4 atoms 73.5% 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 | | 6.806e-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: 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: 9.44048969773633 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.2994020 3.2994020 3.2994020 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2994020 3.2994020 3.2994020) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2994020 3.2994020 3.2994020) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXjEouYM/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.748 | 5.748 | 5.748 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 3.299402 0 3.299402 0 3.299402 46.235366 9396128.6 9396128.6 9396128.6 9396128.6 9396128.6 -3.9619124e-10 4.6331935e-10 2.7508982e-11 Loop time of 9.753e-06 on 1 procs for 0 steps with 4 atoms 71.8% 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 | | 9.753e-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: 11.5588414069207 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.2503780 3.2503780 3.2503780 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2503780 3.2503780 3.2503780) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2503780 3.2503780 3.2503780) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXPYvlOI/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.748 | 5.748 | 5.748 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 3.250378 0 3.250378 0 3.250378 56.168434 10834409 10834409 10834409 10834409 10834409 4.9726765e-10 -3.4170964e-10 7.3570361e-10 Loop time of 7.647e-06 on 1 procs for 0 steps with 4 atoms 209.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.647e-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: 14.0421084434525 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1985980 3.1985980 3.1985980 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1985980 3.1985980 3.1985980) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1985980 3.1985980 3.1985980) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX5dR5jK/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.748 | 5.748 | 5.748 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 3.198598 0 3.198598 0 3.198598 67.980035 12665942 12665942 12665942 12665942 12665942 1.3045263e-10 -9.6888257e-10 -1.273272e-09 Loop time of 7.627e-06 on 1 procs for 0 steps with 4 atoms 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.627e-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: 16.9950087341395 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1437300 3.1437300 3.1437300 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1437300 3.1437300 3.1437300) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1437300 3.1437300 3.1437300) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXZeOlnL/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.748 | 5.748 | 5.748 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 3.14373 0 3.14373 0 3.14373 82.2302 14998826 14998826 14998826 14998826 14998826 1.8320396e-09 2.9563107e-09 2.2234949e-09 Loop time of 7.227e-06 on 1 procs for 0 steps with 4 atoms 276.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.227e-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: 20.5575499738246 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.0853840 3.0853840 3.0853840 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0853840 3.0853840 3.0853840) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0853840 3.0853840 3.0853840) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXomPEPM/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.748 | 5.748 | 5.748 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 3.085384 0 3.085384 0 3.085384 99.623162 17927635 17927635 17927635 17927635 17927635 4.3603908e-10 -5.2158147e-10 -6.1847904e-10 Loop time of 6.936e-06 on 1 procs for 0 steps with 4 atoms 245.1% 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 | | 6.936e-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: 24.9057904891711 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.0230900 3.0230900 3.0230900 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0230900 3.0230900 3.0230900) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0230900 3.0230900 3.0230900) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX4L8MFJ/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.748 | 5.748 | 5.748 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 3.02309 0 3.02309 0 3.02309 121.09331 21680477 21680477 21680477 21680477 21680477 1.1846367e-09 2.5577177e-09 3.3303069e-09 Loop time of 6.244e-06 on 1 procs for 0 steps with 4 atoms 272.3% 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 | | 6.244e-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: 30.2733263912242 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.9562730 2.9562730 2.9562730 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9562730 2.9562730 2.9562730) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9562730 2.9562730 2.9562730) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXF7d0sK/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.748 | 5.748 | 5.748 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 2.956273 0 2.956273 0 2.956273 147.8533 26267281 26267281 26267281 26267281 26267281 4.9570063e-10 -3.4423655e-09 -3.4423655e-09 Loop time of 7.518e-06 on 1 procs for 0 steps with 4 atoms 66.5% 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 | | 7.518e-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: 36.9633241456392 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8842240 2.8842240 2.8842240 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8842240 2.8842240 2.8842240) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8842240 2.8842240 2.8842240) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXRfw3yK/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.751 | 5.751 | 5.751 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 2.884224 0 2.884224 0 2.884224 180.86958 30869475 30869475 30869475 30869475 30869475 2.3723765e-10 3.1746753e-09 2.996747e-09 Loop time of 6.735e-06 on 1 procs for 0 steps with 4 atoms 222.7% 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 | | 6.735e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496.000 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 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: 45.2173947969472 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8060560 2.8060560 2.8060560 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8060560 2.8060560 2.8060560) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8060560 2.8060560 2.8060560) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXuvIrBJ/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.751 | 5.751 | 5.751 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 2.806056 0 2.806056 0 2.806056 222.99613 43346481 43346481 43346481 43346481 43346481 6.7786573e-09 1.212329e-08 8.870823e-09 Loop time of 6.495e-06 on 1 procs for 0 steps with 4 atoms 261.7% 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 | | 6.495e-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: 55.7490334022333 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.7206300 2.7206300 2.7206300 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7206300 2.7206300 2.7206300) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7206300 2.7206300 2.7206300) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXl2PqaN/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.751 | 5.751 | 5.751 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 2.72063 0 2.72063 0 2.72063 289.44216 66959871 66959871 66959871 66959871 66959871 2.2966007e-09 8.2691426e-09 1.0530411e-08 Loop time of 9.823e-06 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.823e-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: 72.360539788927 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.6264600 2.6264600 2.6264600 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6264600 2.6264600 2.6264600) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6264600 2.6264600 2.6264600) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXtPerPL/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.751 | 5.751 | 5.751 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 2.62646 0 2.62646 0 2.62646 395.31169 1.0364692e+08 1.0364692e+08 1.0364692e+08 1.0364692e+08 1.0364692e+08 1.6022429e-08 4.2977289e-08 4.4863508e-08 Loop time of 6.946e-06 on 1 procs for 0 steps with 4 atoms 72.0% 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 | | 6.946e-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: 98.827922906674 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.5215500 2.5215500 2.5215500 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5215500 2.5215500 2.5215500) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5215500 2.5215500 2.5215500) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXLSf8cJ/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.751 | 5.751 | 5.751 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 2.52155 0 2.52155 0 2.52155 566.05243 1.636274e+08 1.636274e+08 1.636274e+08 1.636274e+08 1.636274e+08 -7.6333235e-09 -5.3827779e-09 -4.4064392e-09 Loop time of 9.081e-06 on 1 procs for 0 steps with 4 atoms 231.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.081e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094.00 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760.000 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1520.00 ave 1520 max 1520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520 Ave neighs/atom = 380.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 141.513107537237 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.4031290 2.4031290 2.4031290 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4031290 2.4031290 2.4031290) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4031290 2.4031290 2.4031290) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX4x9IDK/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.805 | 5.805 | 5.805 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 2.403129 0 2.403129 0 2.403129 857.65277 2.8578018e+08 2.8578018e+08 2.8578018e+08 2.8578018e+08 2.8578018e+08 4.0914545e-10 1.0087027e-07 1.0497455e-07 Loop time of 7.107e-06 on 1 procs for 0 steps with 4 atoms 225.1% 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 | | 7.107e-06 | | |100.00 Nlocal: 4.00000 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684.00 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1832.00 ave 1832 max 1832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1832 Ave neighs/atom = 458.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 214.413192581864 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.2671980 2.2671980 2.2671980 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2671980 2.2671980 2.2671980) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2671980 2.2671980 2.2671980) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX5SxZbM/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.805 | 5.805 | 5.805 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 2.267198 0 2.267198 0 2.267198 1388.9392 4.934959e+08 4.934959e+08 4.934959e+08 4.934959e+08 4.934959e+08 3.3214707e-08 3.354678e-07 2.966338e-07 Loop time of 6.264e-06 on 1 procs for 0 steps with 4 atoms 79.8% 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 | | 6.264e-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: 347.234809141638 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.1076640 2.1076640 2.1076640 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1076640 2.1076640 2.1076640) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1076640 2.1076640 2.1076640) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXEuXclM/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.805 | 5.805 | 5.805 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 2.107664 0 2.107664 0 2.107664 2362.7374 9.4990842e+08 9.4990842e+08 9.4990842e+08 9.4990842e+08 9.4990842e+08 3.0017432e-08 3.6324893e-07 2.4652291e-07 Loop time of 6.836e-06 on 1 procs for 0 steps with 4 atoms 58.5% 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 | | 6.836e-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: 1348.00 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2696.00 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2696 Ave neighs/atom = 674.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 590.684339190953 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_DuLenoskyHennig_2011_Si__SM_662785656123_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 1.9145700 1.9145700 1.9145700 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.9145700 1.9145700 1.9145700) 1 by 1 by 1 MPI processor grid Created 4 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.9145700 1.9145700 1.9145700) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXu5iM2L/Si_2.meam.spline with DATE: 2012-02-01 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 1 1 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.820 | 5.820 | 5.820 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 4 0 1.91457 0 1.91457 0 1.91457 4426.1871 2.0669711e+09 2.0669711e+09 2.0669711e+09 2.0669711e+09 2.0669711e+09 -2.0884979e-07 2.4827605e-07 3.5858119e-07 Loop time of 6.916e-06 on 1 procs for 0 steps with 4 atoms 72.3% 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 | | 6.916e-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: 1868.00 ave 1868 max 1868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3736.00 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3736 Ave neighs/atom = 934.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1106.54676751556 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: 0:00:03