LAMMPS (8 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.75 3.75 3.75 Created orthogonal box = (0 0 0) to (3.75 3.75 3.75) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 0.000106096 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 5.973 | 5.973 | 5.973 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.75 0 3.75 0 3.75 0.5714547 54509.212 54509.212 54509.212 54509.212 -1.1921083e-12 -8.326718e-12 -2.553099e-12 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916 Ave neighs/atom = 458 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 0.285727350797411 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.49874 3.49874 3.49874 Created orthogonal box = (0 0 0) to (3.49874 3.49874 3.49874) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.29018e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.022 | 6.022 | 6.022 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.498736 0 3.498736 0 3.498736 1.0752415 118221.09 118221.09 118221.09 118221.09 2.9884165e-12 -4.3693198e-12 -1.6897545e-12 Loop time of 0 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1072 ave 1072 max 1072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1072 Ave neighs/atom = 536 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 0.537620732248145 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.34301 3.34301 3.34301 Created orthogonal box = (0 0 0) to (3.34301 3.34301 3.34301) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 4.69685e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.022 | 6.022 | 6.022 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.343013 0 3.343013 0 3.343013 1.5927556 192295.95 192295.95 192295.95 192295.95 -1.4887582e-12 -3.1411811e-11 -3.3800215e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1216 ave 1216 max 1216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1216 Ave neighs/atom = 608 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 0.796377795369035 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.22987 3.22987 3.22987 Created orthogonal box = (0 0 0) to (3.22987 3.22987 3.22987) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.38419e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.022 | 6.022 | 6.022 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.229872 0 3.229872 0 3.229872 2.1203896 274816.72 274816.72 274816.72 274816.72 2.2750763e-12 2.9664611e-11 4.7092964e-11 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1448 ave 1448 max 1448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1448 Ave neighs/atom = 724 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 1.06019480246224 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.14096 3.14096 3.14096 Created orthogonal box = (0 0 0) to (3.14096 3.14096 3.14096) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.00407e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.033 | 6.033 | 6.033 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.140956 0 3.140956 0 3.140956 2.6562299 364693.27 364693.27 364693.27 364693.27 -7.058107e-12 1.0756147e-12 2.0699345e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1496 ave 1496 max 1496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1496 Ave neighs/atom = 748 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 1.32811494131305 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.0677 3.0677 3.0677 Created orthogonal box = (0 0 0) to (3.0677 3.0677 3.0677) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 6.29425e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.033 | 6.033 | 6.033 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.0677 0 3.0677 0 3.0677 3.1990539 461202.3 461202.3 461202.3 461202.3 -6.387876e-12 -1.4724746e-10 -1.4452e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1736 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1736 Ave neighs/atom = 868 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 1.59952697161893 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.00541 3.00541 3.00541 Created orthogonal box = (0 0 0) to (3.00541 3.00541 3.00541) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.40939e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.033 | 6.033 | 6.033 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 3.005405 0 3.005405 0 3.005405 3.7480229 563825.17 563825.17 563825.17 563825.17 2.2080195e-11 3.552236e-10 3.3554179e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1784 Ave neighs/atom = 892 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 1.87401145960254 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.95121 2.95121 2.95121 Created orthogonal box = (0 0 0) to (2.95121 2.95121 2.95121) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 1.90735e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.033 | 6.033 | 6.033 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.951213 0 2.951213 0 2.951213 4.3025239 672169.22 672169.22 672169.22 672169.22 -1.550215e-11 -1.6663967e-10 -7.126342e-11 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1880 ave 1880 max 1880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1880 Ave neighs/atom = 940 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 2.1512619614743 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.90326 2.90326 2.90326 Created orthogonal box = (0 0 0) to (2.90326 2.90326 2.90326) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 4.91142e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.033 | 6.033 | 6.033 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.903257 0 2.903257 0 2.903257 4.862071 785922.01 785922.01 785922.01 785922.01 -1.5601828e-12 -1.909111e-10 -2.084955e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1880 ave 1880 max 1880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1880 Ave neighs/atom = 940 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 2.4310354807227 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.86025 2.86025 2.86025 Created orthogonal box = (0 0 0) to (2.86025 2.86025 2.86025) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.28882e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.033 | 6.033 | 6.033 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.860249 0 2.860249 0 2.860249 5.4262778 904829.78 904829.78 904829.78 904829.78 -2.5298072e-12 -2.2778766e-10 -3.6983376e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1928 ave 1928 max 1928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1928 Ave neighs/atom = 964 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 2.71313888039847 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.82126 2.82126 2.82126 Created orthogonal box = (0 0 0) to (2.82126 2.82126 2.82126) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.88622e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.093 | 6.093 | 6.093 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.821263 0 2.821263 0 2.821263 5.9948274 1028681.5 1028681.5 1028681.5 1028681.5 -2.9828558e-11 -3.8060405e-11 1.6365153e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2132 ave 2132 max 2132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2132 Ave neighs/atom = 1066 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 2.99741372334704 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.78561 2.78561 2.78561 Created orthogonal box = (0 0 0) to (2.78561 2.78561 2.78561) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.19481e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.093 | 6.093 | 6.093 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.78561 0 2.78561 0 2.78561 6.5674697 1157301.9 1157301.9 1157301.9 1157301.9 1.2746174e-10 4.1637472e-10 3.7317489e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2132 ave 2132 max 2132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2132 Ave neighs/atom = 1066 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 3.28373483008731 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.75277 2.75277 2.75277 Created orthogonal box = (0 0 0) to (2.75277 2.75277 2.75277) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.19481e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.093 | 6.093 | 6.093 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.752765 0 2.752765 0 2.752765 7.1439767 1290537.2 1290537.2 1290537.2 1290537.2 1.3646136e-10 -1.1471558e-10 -1.2385904e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2276 ave 2276 max 2276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2276 Ave neighs/atom = 1138 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 3.57198834503227 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.72232 2.72232 2.72232 Created orthogonal box = (0 0 0) to (2.72232 2.72232 2.72232) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.00407e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.093 | 6.093 | 6.093 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.722318 0 2.722318 0 2.722318 7.7241533 1428254.3 1428254.3 1428254.3 1428254.3 1.3856451e-10 -1.1603856e-10 -2.4094775e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2484 Ave neighs/atom = 1242 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 3.862076644305 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.69394 2.69394 2.69394 Created orthogonal box = (0 0 0) to (2.69394 2.69394 2.69394) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.00407e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.093 | 6.093 | 6.093 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.693942 0 2.693942 0 2.693942 8.3078448 1570339.8 1570339.8 1570339.8 1570339.8 -1.6571545e-10 -4.531701e-11 -3.4597812e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2484 Ave neighs/atom = 1242 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 4.15392239793044 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.66737 2.66737 2.66737 Created orthogonal box = (0 0 0) to (2.66737 2.66737 2.66737) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.00407e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.093 | 6.093 | 6.093 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.667374 0 2.667374 0 2.667374 8.8948842 1716686.3 1716686.3 1716686.3 1716686.3 1.0846738e-11 3.15461e-10 5.4875971e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2484 Ave neighs/atom = 1242 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 4.447442105494 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.6424 2.6424 2.6424 Created orthogonal box = (0 0 0) to (2.6424 2.6424 2.6424) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.00407e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.093 | 6.093 | 6.093 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.642397 0 2.642397 0 2.642397 9.4851506 1867204.3 1867204.3 1867204.3 1867204.3 -1.1703557e-10 7.5478043e-10 1.0370459e-09 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2580 Ave neighs/atom = 1290 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 4.74257529164494 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.61883 2.61883 2.61883 Created orthogonal box = (0 0 0) to (2.61883 2.61883 2.61883) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.09944e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.093 | 6.093 | 6.093 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.618831 0 2.618831 0 2.618831 10.078532 2021813.2 2021813.2 2021813.2 2021813.2 5.2154702e-11 8.6954696e-10 9.0471857e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2724 ave 2724 max 2724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2724 Ave neighs/atom = 1362 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 5.03926621573915 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.59652 2.59652 2.59652 Created orthogonal box = (0 0 0) to (2.59652 2.59652 2.59652) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.81334e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.093 | 6.093 | 6.093 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.596524 0 2.596524 0 2.596524 10.674955 2180447 2180447 2180447 2180447 1.5950457e-10 5.6619981e-10 8.7917533e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2724 ave 2724 max 2724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2724 Ave neighs/atom = 1362 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 5.33747740374055 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.57535 2.57535 2.57535 Created orthogonal box = (0 0 0) to (2.57535 2.57535 2.57535) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.5034e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.107 | 6.107 | 6.107 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.57535 0 2.57535 0 2.57535 11.274272 2343025.3 2343025.3 2343025.3 2343025.3 -1.7994942e-10 -1.6143383e-09 -1.4268321e-09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2820 ave 2820 max 2820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2820 Ave neighs/atom = 1410 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 5.63713595985495 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.5552 2.5552 2.5552 Created orthogonal box = (0 0 0) to (2.5552 2.5552 2.5552) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.88486e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.107 | 6.107 | 6.107 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.555199 0 2.555199 0 2.555199 11.876412 2509491 2509491 2509491 2509491 1.7189866e-10 -4.1601303e-10 -8.4093014e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2916 ave 2916 max 2916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2916 Ave neighs/atom = 1458 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 5.93820623418205 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.53598 2.53598 2.53598 Created orthogonal box = (0 0 0) to (2.53598 2.53598 2.53598) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.90871e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.107 | 6.107 | 6.107 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.535977 0 2.535977 0 2.535977 12.481288 2679785.7 2679785.7 2679785.7 2679785.7 3.7864766e-10 8.3271805e-10 8.8477293e-10 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2916 ave 2916 max 2916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2916 Ave neighs/atom = 1458 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 6.2406441014531 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.5176 2.5176 2.5176 Created orthogonal box = (0 0 0) to (2.5176 2.5176 2.5176) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.60012e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.107 | 6.107 | 6.107 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.517601 0 2.517601 0 2.517601 13.088865 2853869.3 2853869.3 2853869.3 2853869.3 -1.8059392e-10 1.0607513e-11 3.7601203e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2916 ave 2916 max 2916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2916 Ave neighs/atom = 1458 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 6.54443254146535 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.5 2.5 2.5 Created orthogonal box = (0 0 0) to (2.5 2.5 2.5) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.5034e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.107 | 6.107 | 6.107 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.5 0 2.5 0 2.5 13.699064 3031691.6 3031691.6 3031691.6 3031691.6 2.5362077e-10 1.1670041e-09 1.327233e-09 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2940 Ave neighs/atom = 1470 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 6.8495320488752 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.48802 2.48802 2.48802 Created orthogonal box = (0 0 0) to (2.48802 2.48802 2.48802) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.98023e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.107 | 6.107 | 6.107 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.488018 0 2.488018 0 2.488018 14.130972 3159331.8 3159331.8 3159331.8 3159331.8 1.097013e-10 1.208643e-09 7.8673712e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2940 Ave neighs/atom = 1470 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 7.0654858932039 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.47541 2.47541 2.47541 Created orthogonal box = (0 0 0) to (2.47541 2.47541 2.47541) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.90871e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.107 | 6.107 | 6.107 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.475407 0 2.475407 0 2.475407 14.60056 3299749.4 3299749.4 3299749.4 3299749.4 3.232119e-10 1.4030867e-09 1.2295983e-09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3180 Ave neighs/atom = 1590 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 7.30028021018495 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.4621 2.4621 2.4621 Created orthogonal box = (0 0 0) to (2.4621 2.4621 2.4621) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.59876e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.107 | 6.107 | 6.107 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.462098 0 2.462098 0 2.462098 15.113417 3455029.8 3455029.8 3455029.8 3455029.8 1.066812e-10 5.7474582e-10 6.0494859e-10 Loop time of 0 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3276 ave 3276 max 3276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3276 Ave neighs/atom = 1638 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 7.55670838834035 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.44801 2.44801 2.44801 Created orthogonal box = (0 0 0) to (2.44801 2.44801 2.44801) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.59876e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.107 | 6.107 | 6.107 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.448009 0 2.448009 0 2.448009 15.676378 3627757.8 3627757.8 3627757.8 3627757.8 3.7172984e-10 -5.7724077e-10 -6.960545e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3276 ave 3276 max 3276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3276 Ave neighs/atom = 1638 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 7.8381887600459 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.43304 2.43304 2.43304 Created orthogonal box = (0 0 0) to (2.43304 2.43304 2.43304) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.29018e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.107 | 6.107 | 6.107 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.433043 0 2.433043 0 2.433043 16.297852 3821161 3821161 3821161 3821161 4.1042809e-11 1.3957876e-09 1.1533879e-09 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3276 ave 3276 max 3276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3276 Ave neighs/atom = 1638 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 8.14892576220505 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.41708 2.41708 2.41708 Created orthogonal box = (0 0 0) to (2.41708 2.41708 2.41708) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.00407e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.107 | 6.107 | 6.107 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.417083 0 2.417083 0 2.417083 16.988359 4039339.2 4039339.2 4039339.2 4039339.2 -8.8603939e-11 -6.5234462e-10 -7.2572828e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3372 Ave neighs/atom = 1686 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 8.49417950413305 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.39999 2.39999 2.39999 Created orthogonal box = (0 0 0) to (2.39999 2.39999 2.39999) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.5034e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.107 | 6.107 | 6.107 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.399988 0 2.399988 0 2.399988 17.761174 4287557.4 4287557.4 4287557.4 4287557.4 3.0197901e-11 9.291793e-10 7.740516e-10 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3516 ave 3516 max 3516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3516 Ave neighs/atom = 1758 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 8.88058716512295 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.38158 2.38158 2.38158 Created orthogonal box = (0 0 0) to (2.38158 2.38158 2.38158) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 4.22001e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.107 | 6.107 | 6.107 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.381584 0 2.381584 0 2.381584 18.633404 4572723.5 4572723.5 4572723.5 4572723.5 -1.3618719e-10 -2.9549685e-09 -2.3826202e-09 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3612 Ave neighs/atom = 1806 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 9.31670224275455 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.36165 2.36165 2.36165 Created orthogonal box = (0 0 0) to (2.36165 2.36165 2.36165) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.19481e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.179 | 6.179 | 6.179 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.361654 0 2.361654 0 2.361654 19.627467 4904072.4 4904072.4 4904072.4 4904072.4 1.5419569e-10 1.4774993e-10 1.0843209e-10 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3672 ave 3672 max 3672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3672 Ave neighs/atom = 1836 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 9.81373373643405 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.33992 2.33992 2.33992 Created orthogonal box = (0 0 0) to (2.33992 2.33992 2.33992) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.19481e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.179 | 6.179 | 6.179 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.339921 0 2.339921 0 2.339921 20.773472 5294274.8 5294274.8 5294274.8 5294274.8 -1.1389663e-10 1.5282462e-09 1.8937547e-09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3672 ave 3672 max 3672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3672 Ave neighs/atom = 1836 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 10.3867361446855 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.31603 2.31603 2.31603 Created orthogonal box = (0 0 0) to (2.31603 2.31603 2.31603) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.69413e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.179 | 6.179 | 6.179 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.316027 0 2.316027 0 2.316027 22.112752 5761153.1 5761153.1 5761153.1 5761153.1 -7.1167196e-10 1.9055643e-09 2.4400164e-09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832 Ave neighs/atom = 1916 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 11.0563758665772 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.28949 2.28949 2.28949 Created orthogonal box = (0 0 0) to (2.28949 2.28949 2.28949) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 5.07832e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.179 | 6.179 | 6.179 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.289494 0 2.289494 0 2.289494 23.704029 6330703.1 6330703.1 6330703.1 6330703.1 5.6702372e-10 5.3474291e-10 1.2948004e-09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3976 ave 3976 max 3976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3976 Ave neighs/atom = 1988 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 11.8520146324726 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.25967 2.25967 2.25967 Created orthogonal box = (0 0 0) to (2.25967 2.25967 2.25967) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.29018e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.179 | 6.179 | 6.179 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.259666 0 2.259666 0 2.259666 25.63383 7042391.9 7042391.9 7042391.9 7042391.9 4.2742156e-10 4.1950586e-09 3.0137369e-09 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4168 ave 4168 max 4168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4168 Ave neighs/atom = 2084 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 12.8169147843752 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.22561 2.22561 2.22561 Created orthogonal box = (0 0 0) to (2.22561 2.22561 2.22561) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.31402e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.179 | 6.179 | 6.179 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.225606 0 2.225606 0 2.225606 28.035908 7959339.2 7959339.2 7959339.2 7959339.2 1.9675058e-10 1.6895836e-09 1.0266475e-09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4216 Ave neighs/atom = 2108 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 14.0179541820131 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.18591 2.18591 2.18591 Created orthogonal box = (0 0 0) to (2.18591 2.18591 2.18591) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.00407e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.179 | 6.179 | 6.179 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.185913 0 2.185913 0 2.185913 31.129594 9189253.2 9189253.2 9189253.2 9189253.2 4.7830313e-10 6.136988e-11 -2.7494855e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4552 ave 4552 max 4552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4552 Ave neighs/atom = 2276 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 15.5647969117359 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.13835 2.13835 2.13835 Created orthogonal box = (0 0 0) to (2.13835 2.13835 2.13835) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.09944e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.197 | 6.197 | 6.197 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.138346 0 2.138346 0 2.138346 35.305153 10933056 10933056 10933056 10933056 -7.4905482e-10 1.1385753e-09 6.471109e-10 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4840 ave 4840 max 4840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4840 Ave neighs/atom = 2420 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 17.6525767246195 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.07899 2.07899 2.07899 Created orthogonal box = (0 0 0) to (2.07899 2.07899 2.07899) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 2.5034e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.197 | 6.197 | 6.197 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2.078989 0 2.078989 0 2.078989 41.339398 13614851 13614851 13614851 13614851 -1.3174036e-09 -4.4983925e-09 -5.1011557e-09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5368 ave 5368 max 5368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5368 Ave neighs/atom = 2684 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 20.6696988898827 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2 2 2 Created orthogonal box = (0 0 0) to (2 2 2) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 3.29018e-05 secs Reading potential file ./SM_349577644423_000-files/ffield.smtbq.TiO2 with DATE: 2015-10-22 Pair SMTBQ: generating Coulomb integral lookup table ... generating Second Moment integral lookup table ... WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 5000, page size: 100000 master list distance cutoff = 14.1744 ghost atom cutoff = 14.1744 binsize = 7.0872, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair smtbq, perpetual attributes: full, newton on 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) = 6.283 | 6.283 | 6.283 Mbytes Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz 0 2 0 2 0 2 0 2 49.79203 12293306 12293306 12293306 12293306 3.4849486e-10 -3.6227066e-09 -4.4299225e-09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7469 ave 7469 max 7469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5948 Ave neighs/atom = 2974 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy = 24.8960152083343 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Total wall time: 0:00:48