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. Lattice spacing in x,y,z = 7.7532900 7.7532900 7.7532900 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (7.7532900 7.7532900 7.7532900) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (7.7532900 7.7532900 7.7532900) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_593762436933_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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.185 | 5.185 | 5.185 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.75329 0 7.75329 0 7.75329 -5.9339049 -35733.256 -35733.256 -35733.256 -35733.256 -35733.256 1.9082379e-12 1.7174141e-12 2.4807092e-12 Loop time of 1.0715e-05 on 1 procs for 0 steps with 8 atoms 233.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.071e-05 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162.000 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224.000 ave 224 max 224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.741738118304929 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. Lattice spacing in x,y,z = 7.2337910 7.2337910 7.2337910 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (7.2337910 7.2337910 7.2337910) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (7.2337910 7.2337910 7.2337910) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.233791 0 7.233791 0 7.233791 -8.396581 -56211.57 -56211.57 -56211.57 -56211.57 -56211.57 -3.0544715e-12 -2.1146341e-12 -3.0544715e-12 Loop time of 7.097e-06 on 1 procs for 0 steps with 8 atoms 84.5% 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 | | 7.097e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272.000 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272.000 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272 Ave neighs/atom = 34.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.04957262976377 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. Lattice spacing in x,y,z = 6.9118260 6.9118260 6.9118260 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.9118260 6.9118260 6.9118260) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.9118260 6.9118260 6.9118260) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.911826 0 6.911826 0 6.911826 -10.350891 -75048.522 -75048.522 -75048.522 -75048.522 -75048.522 3.4207074e-11 1.2659311e-11 1.4275393e-11 Loop time of 6.264e-06 on 1 procs for 0 steps with 8 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: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272.000 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368.000 ave 368 max 368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.29386143276671 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. Lattice spacing in x,y,z = 6.6779020 6.6779020 6.6779020 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.6779020 6.6779020 6.6779020) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.6779020 6.6779020 6.6779020) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.677902 0 6.677902 0 6.677902 -12.08008 -98384.393 -98384.393 -98384.393 -98384.393 -98384.393 -1.8994262e-12 -1.8994079e-12 -6.9765873e-12 Loop time of 6.726e-06 on 1 procs for 0 steps with 8 atoms 267.6% 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 | | 6.726e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272.000 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368.000 ave 368 max 368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.51001003531895 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. Lattice spacing in x,y,z = 6.4940650 6.4940650 6.4940650 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.4940650 6.4940650 6.4940650) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.4940650 6.4940650 6.4940650) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.494065 0 6.494065 0 6.494065 -13.747428 -126200.59 -126200.59 -126200.59 -126200.59 -126200.59 6.311333e-13 -3.9126221e-12 -3.2631348e-12 Loop time of 7.006e-06 on 1 procs for 0 steps with 8 atoms 114.2% 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 | | 7.006e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272.000 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368.000 ave 368 max 368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.71842855006115 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. Lattice spacing in x,y,z = 6.3426050 6.3426050 6.3426050 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.3426050 6.3426050 6.3426050) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.3426050 6.3426050 6.3426050) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.342605 0 6.342605 0 6.342605 -15.35263 -147312.27 -147312.27 -147312.27 -147312.27 -147312.27 2.7161332e-11 2.5077838e-11 3.1352063e-11 Loop time of 7.217e-06 on 1 procs for 0 steps with 8 atoms 97.0% 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 | | 7.217e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272.000 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368.000 ave 368 max 368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.91907880189316 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. Lattice spacing in x,y,z = 6.2138060 6.2138060 6.2138060 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.2138060 6.2138060 6.2138060) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.2138060 6.2138060 6.2138060) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.213806 0 6.213806 0 6.213806 -16.800765 -155749.42 -155749.42 -155749.42 -155749.42 -155749.42 -4.6090795e-12 -6.0918622e-12 -6.8339775e-12 Loop time of 6.746e-06 on 1 procs for 0 steps with 8 atoms 192.7% 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 | | 6.746e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272.000 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368.000 ave 368 max 368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.10009563881439 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. Lattice spacing in x,y,z = 6.1017630 6.1017630 6.1017630 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.1017630 6.1017630 6.1017630) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.1017630 6.1017630 6.1017630) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.101763 0 6.101763 0 6.101763 -18.045144 -156341.54 -156341.54 -156341.54 -156341.54 -156341.54 -3.8529998e-12 1.1414483e-11 2.0810328e-11 Loop time of 6.606e-06 on 1 procs for 0 steps with 8 atoms 75.7% 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 | | 6.606e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272.000 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 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 = 70.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.25564300501865 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. Lattice spacing in x,y,z = 6.0026120 6.0026120 6.0026120 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.0026120 6.0026120 6.0026120) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.0026120 6.0026120 6.0026120) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.002612 0 6.002612 0 6.002612 -19.102463 -154409.24 -154409.24 -154409.24 -154409.24 -154409.24 -4.0800316e-12 -1.6127369e-12 2.9074241e-12 Loop time of 6.314e-06 on 1 procs for 0 steps with 8 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 | | 6.314e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 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 = 70.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.38780785958037 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. Lattice spacing in x,y,z = 5.9136910 5.9136910 5.9136910 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.9136910 5.9136910 5.9136910) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.9136910 5.9136910 5.9136910) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.913691 0 5.913691 0 5.913691 -20.008757 -152238.72 -152238.72 -152238.72 -152238.72 -152238.72 -1.3559882e-11 -1.1839698e-11 -1.5280065e-11 Loop time of 6.566e-06 on 1 procs for 0 steps with 8 atoms 198.0% 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 | | 6.566e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 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 = 70.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.50109466224708 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. Lattice spacing in x,y,z = 5.8330850 5.8330850 5.8330850 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.8330850 5.8330850 5.8330850) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.8330850 5.8330850 5.8330850) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.833085 0 5.833085 0 5.833085 -20.796647 -150446.53 -150446.53 -150446.53 -150446.53 -150446.53 1.0016213e-11 1.4493926e-11 1.4045805e-11 Loop time of 6.726e-06 on 1 procs for 0 steps with 8 atoms 178.4% 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 | | 6.726e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 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 = 70.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.59958090102384 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. Lattice spacing in x,y,z = 5.7593710 5.7593710 5.7593710 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.7593710 5.7593710 5.7593710) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.7593710 5.7593710 5.7593710) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.759371 0 5.759371 0 5.759371 -21.491065 -149089.08 -149089.08 -149089.08 -149089.08 -149089.08 2.1255223e-11 5.8921049e-12 1.1929694e-11 Loop time of 7.417e-06 on 1 procs for 0 steps with 8 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 | | 7.417e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.6863830919066 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. Lattice spacing in x,y,z = 5.6914630 5.6914630 5.6914630 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.6914630 5.6914630 5.6914630) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.6914630 5.6914630 5.6914630) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.691463 0 5.691463 0 5.691463 -22.110183 -147966.11 -147966.11 -147966.11 -147966.11 -147966.11 -5.1859378e-12 -1.8090481e-12 8.1407163e-13 Loop time of 6.895e-06 on 1 procs for 0 steps with 8 atoms 72.5% 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 | | 6.895e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.76377290500385 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. Lattice spacing in x,y,z = 5.6285130 5.6285130 5.6285130 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.6285130 5.6285130 5.6285130) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.6285130 5.6285130 5.6285130) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.628513 0 5.628513 0 5.628513 -22.666551 -146591.96 -146591.96 -146591.96 -146591.96 -146591.96 -4.1258509e-11 -6.6181954e-11 -5.866907e-11 Loop time of 6.906e-06 on 1 procs for 0 steps with 8 atoms 188.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.906e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.83331882334591 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. Lattice spacing in x,y,z = 5.5698450 5.5698450 5.5698450 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.5698450 5.5698450 5.5698450) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.5698450 5.5698450 5.5698450) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.569845 0 5.569845 0 5.569845 -23.167744 -144170.22 -144170.22 -144170.22 -144170.22 -144170.22 2.3596164e-11 2.6443144e-11 2.309754e-11 Loop time of 6.566e-06 on 1 procs for 0 steps with 8 atoms 76.1% 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 | | 6.566e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.8959679632538 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. Lattice spacing in x,y,z = 5.5149140 5.5149140 5.5149140 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.5149140 5.5149140 5.5149140) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.5149140 5.5149140 5.5149140) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.514914 0 5.514914 0 5.514914 -23.617126 -139743.28 -139743.28 -139743.28 -139743.28 -139743.28 3.1317435e-11 1.5907269e-11 1.7431715e-11 Loop time of 7.086e-06 on 1 procs for 0 steps with 8 atoms 98.8% 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 | | 7.086e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.95214075371935 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. Lattice spacing in x,y,z = 5.4632720 5.4632720 5.4632720 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.4632720 5.4632720 5.4632720) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.4632720 5.4632720 5.4632720) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.463272 0 5.463272 0 5.463272 -24.014514 -132410.24 -132410.24 -132410.24 -132410.24 -132410.24 -6.8177667e-13 -2.3180407e-12 -2.3180407e-12 Loop time of 7.146e-06 on 1 procs for 0 steps with 8 atoms 84.0% 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 | | 7.146e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.00181426943527 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. Lattice spacing in x,y,z = 5.4145470 5.4145470 5.4145470 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.4145470 5.4145470 5.4145470) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.4145470 5.4145470 5.4145470) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.414547 0 5.414547 0 5.414547 -24.358352 -121667.14 -121667.14 -121667.14 -121667.14 -121667.14 -4.5417602e-11 -5.0985373e-11 -5.6518126e-11 Loop time of 7.317e-06 on 1 procs for 0 steps with 8 atoms 68.3% 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 | | 7.317e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.04479398795125 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. Lattice spacing in x,y,z = 5.3684290 5.3684290 5.3684290 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.3684290 5.3684290 5.3684290) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.3684290 5.3684290 5.3684290) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.368429 0 5.368429 0 5.368429 -24.646839 -107463.07 -107463.07 -107463.07 -107463.07 -107463.07 -8.4178514e-11 -8.2130637e-11 -8.148394e-11 Loop time of 6.695e-06 on 1 procs for 0 steps with 8 atoms 209.1% 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 | | 6.695e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.08085492085016 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. Lattice spacing in x,y,z = 5.3246500 5.3246500 5.3246500 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.3246500 5.3246500 5.3246500) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.3246500 5.3246500 5.3246500) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.32465 0 5.32465 0 5.32465 -24.879133 -90124.277 -90124.277 -90124.277 -90124.277 -90124.277 -2.5774809e-12 -4.1976117e-12 -3.4611886e-12 Loop time of 6.335e-06 on 1 procs for 0 steps with 8 atoms 205.2% 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 | | 6.335e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784.000 ave 784 max 784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784 Ave neighs/atom = 98.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.10989156282128 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. Lattice spacing in x,y,z = 5.2829870 5.2829870 5.2829870 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2829870 5.2829870 5.2829870) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2829870 5.2829870 5.2829870) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.282987 0 5.282987 0 5.282987 -25.055686 -70179.845 -70179.845 -70179.845 -70179.845 -70179.845 -1.3986398e-11 -2.0357561e-12 -2.9405366e-12 Loop time of 6.104e-06 on 1 procs for 0 steps with 8 atoms 196.6% 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 | | 6.104e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784.000 ave 784 max 784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784 Ave neighs/atom = 98.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.13196074786699 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. Lattice spacing in x,y,z = 5.2432430 5.2432430 5.2432430 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2432430 5.2432430 5.2432430) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2432430 5.2432430 5.2432430) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.243243 0 5.243243 0 5.243243 -25.178231 -48192.654 -48192.654 -48192.654 -48192.654 -48192.654 -6.4400186e-12 -1.627358e-11 -9.4864945e-12 Loop time of 7.076e-06 on 1 procs for 0 steps with 8 atoms 183.7% 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 | | 7.076e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784.000 ave 784 max 784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784 Ave neighs/atom = 98.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.14727884891265 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. Lattice spacing in x,y,z = 5.2052500 5.2052500 5.2052500 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2052500 5.2052500 5.2052500) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2052500 5.2052500 5.2052500) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.20525 0 5.20525 0 5.20525 -25.249398 -24664.991 -24664.991 -24664.991 -24664.991 -24664.991 -1.0432773e-10 -1.2959183e-10 -1.1847721e-10 Loop time of 6.635e-06 on 1 procs for 0 steps with 8 atoms 90.4% 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 | | 6.635e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784.000 ave 784 max 784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784 Ave neighs/atom = 98.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.15617477916852 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. Lattice spacing in x,y,z = 5.1688600 5.1688600 5.1688600 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.1688600 5.1688600 5.1688600) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.1688600 5.1688600 5.1688600) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.16886 0 5.16886 0 5.16886 -25.272369 -2.2611064 -2.2611064 -2.2611064 -2.2611064 -2.2611064 -8.1892475e-11 -5.8043229e-11 -6.3920005e-11 Loop time of 6.605e-06 on 1 procs for 0 steps with 8 atoms 196.8% 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 | | 6.605e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784.000 ave 784 max 784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784 Ave neighs/atom = 98.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.1590460705376 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. Lattice spacing in x,y,z = 5.1320710 5.1320710 5.1320710 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.1320710 5.1320710 5.1320710) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.1320710 5.1320710 5.1320710) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.132071 0 5.132071 0 5.132071 -25.248145 26896.169 26896.169 26896.169 26896.169 26896.169 5.9629428e-13 1.439331e-11 1.1843638e-11 Loop time of 7.027e-06 on 1 procs for 0 steps with 8 atoms 71.2% 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 | | 7.027e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784.000 ave 784 max 784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784 Ave neighs/atom = 98.000000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.15601813773526 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. Lattice spacing in x,y,z = 5.0941600 5.0941600 5.0941600 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.0941600 5.0941600 5.0941600) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.0941600 5.0941600 5.0941600) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.09416 0 5.09416 0 5.09416 -25.17123 56519.306 56519.306 56519.306 56519.306 56519.306 -1.2553648e-10 -6.2316215e-11 -6.4418652e-11 Loop time of 1.0404e-05 on 1 procs for 0 steps with 8 atoms 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.04e-05 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976 Ave neighs/atom = 122.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.1464037818111 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. Lattice spacing in x,y,z = 5.0550560 5.0550560 5.0550560 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.0550560 5.0550560 5.0550560) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.0550560 5.0550560 5.0550560) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.055056 0 5.055056 0 5.055056 -25.034408 89002.726 89002.726 89002.726 89002.726 89002.726 5.6113878e-11 -5.594175e-12 -2.23767e-11 Loop time of 6.575e-06 on 1 procs for 0 steps with 8 atoms 182.5% 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 | | 6.575e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420.000 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976 Ave neighs/atom = 122.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.12930102910115 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. Lattice spacing in x,y,z = 5.0146810 5.0146810 5.0146810 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.0146810 5.0146810 5.0146810) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.0146810 5.0146810 5.0146810) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.086 | 5.086 | 5.086 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.014681 0 5.014681 0 5.014681 -24.830272 124433.72 124433.72 124433.72 124433.72 124433.72 -1.2750113e-10 -1.1619464e-10 -1.0887737e-10 Loop time of 7.758e-06 on 1 procs for 0 steps with 8 atoms 77.3% 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 | | 7.758e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612.000 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976 Ave neighs/atom = 122.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.10378399136602 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. Lattice spacing in x,y,z = 4.9729510 4.9729510 4.9729510 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.9729510 4.9729510 4.9729510) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.9729510 4.9729510 4.9729510) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.086 | 5.086 | 5.086 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.972951 0 4.972951 0 4.972951 -24.550705 162912.74 162912.74 162912.74 162912.74 162912.74 6.158353e-11 4.4204545e-11 6.5448038e-11 Loop time of 6.976e-06 on 1 procs for 0 steps with 8 atoms 71.7% 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 | | 6.976e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612.000 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976 Ave neighs/atom = 122.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.0688381144717 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. Lattice spacing in x,y,z = 4.9297710 4.9297710 4.9297710 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.9297710 4.9297710 4.9297710) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.9297710 4.9297710 4.9297710) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.086 | 5.086 | 5.086 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.929771 0 4.929771 0 4.929771 -24.186944 204523.97 204523.97 204523.97 204523.97 204523.97 -1.6310883e-10 -2.343979e-10 -2.4024393e-10 Loop time of 7.136e-06 on 1 procs for 0 steps with 8 atoms 70.1% 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 | | 7.136e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612.000 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976 Ave neighs/atom = 122.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -3.0233679415085 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. Lattice spacing in x,y,z = 4.8850360 4.8850360 4.8850360 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.8850360 4.8850360 4.8850360) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.8850360 4.8850360 4.8850360) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.086 | 5.086 | 5.086 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.885036 0 4.885036 0 4.885036 -23.729594 249302.36 249302.36 249302.36 249302.36 249302.36 -6.3657352e-11 -1.0185176e-10 -1.0919501e-10 Loop time of 6.876e-06 on 1 procs for 0 steps with 8 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 | | 6.876e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612.000 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976 Ave neighs/atom = 122.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.96619930807739 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. Lattice spacing in x,y,z = 4.8386310 4.8386310 4.8386310 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.8386310 4.8386310 4.8386310) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.8386310 4.8386310 4.8386310) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.086 | 5.086 | 5.086 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.838631 0 4.838631 0 4.838631 -23.168757 297170.84 297170.84 297170.84 297170.84 297170.84 -1.0034516e-10 -2.4171161e-10 -2.6192784e-10 Loop time of 6.525e-06 on 1 procs for 0 steps with 8 atoms 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.525e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612.000 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976 Ave neighs/atom = 122.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.89609466146997 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. Lattice spacing in x,y,z = 4.7904260 4.7904260 4.7904260 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.7904260 4.7904260 4.7904260) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.7904260 4.7904260 4.7904260) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.086 | 5.086 | 5.086 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.790426 0 4.790426 0 4.790426 -22.494279 347830.99 347830.99 347830.99 347830.99 347830.99 4.6519606e-11 7.2206519e-11 7.7161868e-11 Loop time of 6.736e-06 on 1 procs for 0 steps with 8 atoms 74.2% 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 | | 6.736e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612.000 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976 Ave neighs/atom = 122.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.81178489853611 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. Lattice spacing in x,y,z = 4.7402760 4.7402760 4.7402760 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.7402760 4.7402760 4.7402760) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.7402760 4.7402760 4.7402760) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.086 | 5.086 | 5.086 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.740276 0 4.740276 0 4.740276 -21.694544 403391.52 403391.52 403391.52 403391.52 403391.52 -5.2473713e-11 1.4299152e-11 4.1749349e-13 Loop time of 6.796e-06 on 1 procs for 0 steps with 8 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: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612.000 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1168.00 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1168 Ave neighs/atom = 146.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.71181797605488 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. Lattice spacing in x,y,z = 4.6880160 4.6880160 4.6880160 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.6880160 4.6880160 4.6880160) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.6880160 4.6880160 4.6880160) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.086 | 5.086 | 5.086 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.688016 0 4.688016 0 4.688016 -20.748681 467975.23 467975.23 467975.23 467975.23 467975.23 4.0587698e-10 3.4723172e-10 3.2133501e-10 Loop time of 6.305e-06 on 1 procs for 0 steps with 8 atoms 79.3% 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 | | 6.305e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612.000 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1168.00 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1168 Ave neighs/atom = 146.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.59358514074976 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. Lattice spacing in x,y,z = 4.6334620 4.6334620 4.6334620 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.6334620 4.6334620 4.6334620) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.6334620 4.6334620 4.6334620) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.086 | 5.086 | 5.086 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.633462 0 4.633462 0 4.633462 -19.627959 544068.34 544068.34 544068.34 544068.34 544068.34 2.4084136e-11 6.2585225e-12 -1.2517045e-11 Loop time of 6.495e-06 on 1 procs for 0 steps with 8 atoms 92.4% 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 | | 6.495e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612.000 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1168.00 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1168 Ave neighs/atom = 146.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.45349485629776 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. Lattice spacing in x,y,z = 4.5764030 4.5764030 4.5764030 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5764030 4.5764030 4.5764030) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5764030 4.5764030 4.5764030) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.086 | 5.086 | 5.086 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.576403 0 4.576403 0 4.576403 -18.294922 635250.34 635250.34 635250.34 635250.34 635250.34 -2.4265514e-10 -7.6206706e-11 -1.0137696e-10 Loop time of 6.435e-06 on 1 procs for 0 steps with 8 atoms 202.0% 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 | | 6.435e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612.000 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1264.00 ave 1264 max 1264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.28686521475559 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. Lattice spacing in x,y,z = 4.5165990 4.5165990 4.5165990 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5165990 4.5165990 4.5165990) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.5165990 4.5165990 4.5165990) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.086 | 5.086 | 5.086 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.516599 0 4.516599 0 4.516599 -16.69995 746483.32 746483.32 746483.32 746483.32 746483.32 -3.0147087e-10 -2.1163895e-10 -2.6810818e-10 Loop time of 7.217e-06 on 1 procs for 0 steps with 8 atoms 83.1% 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 | | 7.217e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612.000 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1264.00 ave 1264 max 1264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.08749369354284 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. Lattice spacing in x,y,z = 4.4537700 4.4537700 4.4537700 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.4537700 4.4537700 4.4537700) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.4537700 4.4537700 4.4537700) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.086 | 5.086 | 5.086 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.45377 0 4.45377 0 4.45377 -14.775561 884241.08 884241.08 884241.08 884241.08 884241.08 -4.9272486e-10 -5.0876941e-10 -3.8343319e-10 Loop time of 6.565e-06 on 1 procs for 0 steps with 8 atoms 182.8% 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 | | 6.565e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612.000 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1264.00 ave 1264 max 1264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.84694513647272 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. Lattice spacing in x,y,z = 4.3875950 4.3875950 4.3875950 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3875950 4.3875950 4.3875950) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3875950 4.3875950 4.3875950) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.086 | 5.086 | 5.086 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.387595 0 4.387595 0 4.387595 -12.433551 1055588.7 1055588.7 1055588.7 1055588.7 1055588.7 4.1532607e-10 5.3924605e-10 5.6346408e-10 Loop time of 6.916e-06 on 1 procs for 0 steps with 8 atoms 86.8% 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 | | 6.916e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612.000 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1264.00 ave 1264 max 1264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.55419387378874 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. Lattice spacing in x,y,z = 4.3176970 4.3176970 4.3176970 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3176970 4.3176970 4.3176970) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3176970 4.3176970 4.3176970) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.097 | 5.097 | 5.097 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.317697 0 4.317697 0 4.317697 -9.561295 1267635 1267635 1267635 1267635 1267635 -3.9805043e-10 -7.2510921e-10 -4.7332367e-10 Loop time of 6.125e-06 on 1 procs for 0 steps with 8 atoms 98.0% 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 | | 6.125e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1328.00 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328 Ave neighs/atom = 166.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.19516187543754 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. Lattice spacing in x,y,z = 4.2436340 4.2436340 4.2436340 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2436340 4.2436340 4.2436340) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.2436340 4.2436340 4.2436340) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.097 | 5.097 | 5.097 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.243634 0 4.243634 0 4.243634 -6.0178118 1529592.3 1529592.3 1529592.3 1529592.3 1529592.3 -2.6548047e-11 1.2903985e-10 -4.1669243e-11 Loop time of 6.625e-06 on 1 procs for 0 steps with 8 atoms 75.5% 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 | | 6.625e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1328.00 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328 Ave neighs/atom = 166.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.752226472911125 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. Lattice spacing in x,y,z = 4.1648750 4.1648750 4.1648750 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1648750 4.1648750 4.1648750) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.1648750 4.1648750 4.1648750) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.097 | 5.097 | 5.097 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.164875 0 4.164875 0 4.164875 -1.6164842 1859397.4 1859397.4 1859397.4 1859397.4 1859397.4 1.1435338e-10 -1.3182756e-10 2.4203512e-11 Loop time of 6.515e-06 on 1 procs for 0 steps with 8 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: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 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 = 190.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.20206052032533 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. Lattice spacing in x,y,z = 4.0807850 4.0807850 4.0807850 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0807850 4.0807850 4.0807850) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0807850 4.0807850 4.0807850) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.097 | 5.097 | 5.097 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.080785 0 4.080785 0 4.080785 3.9118746 2290127 2290127 2290127 2290127 2290127 -7.3551657e-10 -8.0149656e-10 -7.5523853e-10 Loop time of 6.495e-06 on 1 procs for 0 steps with 8 atoms 92.4% 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 | | 6.495e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 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 = 190.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.488984323630776 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. Lattice spacing in x,y,z = 3.9905910 3.9905910 3.9905910 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9905910 3.9905910 3.9905910) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9905910 3.9905910 3.9905910) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.097 | 5.097 | 5.097 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 3.990591 0 3.990591 0 3.990591 10.968633 2866213.6 2866213.6 2866213.6 2866213.6 2866213.6 -4.7402844e-10 6.3982913e-10 7.1693732e-10 Loop time of 6.776e-06 on 1 procs for 0 steps with 8 atoms 177.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.776e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1904.00 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1904 Ave neighs/atom = 238.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 1.37107910884733 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. Lattice spacing in x,y,z = 3.8933350 3.8933350 3.8933350 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8933350 3.8933350 3.8933350) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8933350 3.8933350 3.8933350) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.097 | 5.097 | 5.097 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 3.893335 0 3.893335 0 3.893335 20.122354 3636307.4 3636307.4 3636307.4 3636307.4 3636307.4 8.8179379e-10 3.6662027e-11 6.2922082e-10 Loop time of 7.116e-06 on 1 procs for 0 steps with 8 atoms 84.3% 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 | | 7.116e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2192.00 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2192 Ave neighs/atom = 274.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 2.51529424913114 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. Lattice spacing in x,y,z = 3.7878180 3.7878180 3.7878180 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7878180 3.7878180 3.7878180) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.7878180 3.7878180 3.7878180) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.097 | 5.097 | 5.097 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 3.787818 0 3.787818 0 3.787818 32.15741 4670299.3 4670299.3 4670299.3 4670299.3 4670299.3 -2.0438709e-09 -1.4390382e-09 -1.2678676e-09 Loop time of 6.425e-06 on 1 procs for 0 steps with 8 atoms 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.425e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2192.00 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2192 Ave neighs/atom = 274.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 4.01967624209975 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. Lattice spacing in x,y,z = 3.6725050 3.6725050 3.6725050 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6725050 3.6725050 3.6725050) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6725050 3.6725050 3.6725050) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.135 | 5.135 | 5.135 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 3.672505 0 3.672505 0 3.672505 48.253132 6131365 6131365 6131365 6131365 6131365 2.7918239e-09 2.3455662e-09 2.4864065e-09 Loop time of 7.076e-06 on 1 procs for 0 steps with 8 atoms 98.9% 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 | | 7.076e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158.00 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2336.00 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2336 Ave neighs/atom = 292.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 6.03164153276015 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. Lattice spacing in x,y,z = 3.5453880 3.5453880 3.5453880 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5453880 3.5453880 3.5453880) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.5453880 3.5453880 3.5453880) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.135 | 5.135 | 5.135 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 3.545388 0 3.545388 0 3.545388 70.495748 8372634.1 8372634.1 8372634.1 8372634.1 8372634.1 -1.7726005e-09 -3.4123799e-09 -3.6486226e-09 Loop time of 6.926e-06 on 1 procs for 0 steps with 8 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: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158.00 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2624.00 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2624 Ave neighs/atom = 328.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 8.81196853700699 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. Lattice spacing in x,y,z = 3.4037720 3.4037720 3.4037720 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4037720 3.4037720 3.4037720) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4037720 3.4037720 3.4037720) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.135 | 5.135 | 5.135 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 3.403772 0 3.403772 0 3.403772 102.59925 11954406 11954406 11954406 11954406 11954406 2.6010795e-09 7.1455051e-10 4.7647273e-10 Loop time of 6.776e-06 on 1 procs for 0 steps with 8 atoms 88.5% 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 | | 6.776e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158.00 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2848.00 ave 2848 max 2848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2848 Ave neighs/atom = 356.00000 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 12.824906140609 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. Lattice spacing in x,y,z = 3.2439200 3.2439200 3.2439200 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2439200 3.2439200 3.2439200) 1 by 1 by 1 MPI processor grid Created 8 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2439200 3.2439200 3.2439200) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 ERROR: KIM Compute returned error (src/KIM/pair_kim.cpp:254) Last command: run 0