model name: Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 AFLOW prototype label: path to atom type mapping file:LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... orthogonal box = (-2.1055 -2.1055 -2.1055) to (2.1055 2.1055 2.1055) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading atoms ... 8 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.005 seconds Changing box ... triclinic box = (-2.1055 -2.1055 -2.1055) to (2.1055 2.1055 2.1055) with tilt (0 0 0) 8 atoms in group sm_charged Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-2.0949725 -2.1055 -2.1055) to (2.0949725 2.1055 2.1055) with tilt (0 0 0) triclinic box = (-2.0949725 -2.0949725 -2.1055) to (2.0949725 2.0949725 2.1055) with tilt (0 0 0) triclinic box = (-2.0949725 -2.0949725 -2.0949725) to (2.0949725 2.0949725 2.0949725) with tilt (0 0 0) triclinic box = (-2.0949725 -2.0949725 -2.0949725) to (2.0949725 2.0949725 2.0949725) with tilt (0 0 0) triclinic box = (-2.0949725 -2.0949725 -2.0949725) to (2.0949725 2.0949725 2.0949725) with tilt (0 0 0) triclinic box = (-2.0949725 -2.0949725 -2.0949725) to (2.0949725 2.0949725 2.0949725) with tilt (0 0 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_232384752957_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 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30711913 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014113378 estimated relative force accuracy = 4.2502019e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8909051e-07 -6.4859017 -4694.2629 -4694.2629 -4694.2629 -0.0016527592 -0.001652759 -0.0016527591 -149.56845 -4632.8773 -4632.8773 -4632.8773 -0.0016311466 -0.0016311463 -0.0016311464 Loop time of 1.814e-06 on 1 procs for 0 steps with 8 atoms 55.1% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 1.814e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0954989 -2.0949725 -2.0949725) to (2.0954989 2.0949725 2.0949725) with tilt (0 0 0) triclinic box = (-2.0954989 -2.0954989 -2.0949725) to (2.0954989 2.0954989 2.0949725) with tilt (0 0 0) triclinic box = (-2.0954989 -2.0954989 -2.0954989) to (2.0954989 2.0954989 2.0954989) with tilt (0 0 0) triclinic box = (-2.0954989 -2.0954989 -2.0954989) to (2.0954989 2.0954989 2.0954989) with tilt (0 0 0) triclinic box = (-2.0954989 -2.0954989 -2.0954989) to (2.0954989 2.0954989 2.0954989) with tilt (0 0 0) triclinic box = (-2.0954989 -2.0954989 -2.0954989) to (2.0954989 2.0954989 2.0954989) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3071069 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014120437 estimated relative force accuracy = 4.2523276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1202877e-07 -6.4858842 -6065.8043 -6065.8043 -6065.8043 8.424277e-06 8.4241591e-06 8.4242519e-06 -149.56804 -5986.4834 -5986.4834 -5986.4834 8.314115e-06 8.3139986e-06 8.3140902e-06 Loop time of 8.01e-07 on 1 procs for 0 steps with 8 atoms 124.8% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0960253 -2.0954989 -2.0954989) to (2.0960253 2.0954989 2.0954989) with tilt (0 0 0) triclinic box = (-2.0960253 -2.0960253 -2.0954989) to (2.0960253 2.0960253 2.0954989) with tilt (0 0 0) triclinic box = (-2.0960253 -2.0960253 -2.0960253) to (2.0960253 2.0960253 2.0960253) with tilt (0 0 0) triclinic box = (-2.0960253 -2.0960253 -2.0960253) to (2.0960253 2.0960253 2.0960253) with tilt (0 0 0) triclinic box = (-2.0960253 -2.0960253 -2.0960253) to (2.0960253 2.0960253 2.0960253) with tilt (0 0 0) triclinic box = (-2.0960253 -2.0960253 -2.0960253) to (2.0960253 2.0960253 2.0960253) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30709468 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014127503 estimated relative force accuracy = 4.2544554e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.3344428e-07 -6.4858487 -7427.5863 -7427.5863 -7427.5863 -0.00042475712 -0.00042475724 -0.00042475708 -149.56723 -7330.4577 -7330.4577 -7330.4577 -0.00041920269 -0.0004192028 -0.00041920265 Loop time of 7.11e-07 on 1 procs for 0 steps with 8 atoms 140.6% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.11e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0965516 -2.0960253 -2.0960253) to (2.0965516 2.0960253 2.0960253) with tilt (0 0 0) triclinic box = (-2.0965516 -2.0965516 -2.0960253) to (2.0965516 2.0965516 2.0960253) with tilt (0 0 0) triclinic box = (-2.0965516 -2.0965516 -2.0965516) to (2.0965516 2.0965516 2.0965516) with tilt (0 0 0) triclinic box = (-2.0965516 -2.0965516 -2.0965516) to (2.0965516 2.0965516 2.0965516) with tilt (0 0 0) triclinic box = (-2.0965516 -2.0965516 -2.0965516) to (2.0965516 2.0965516 2.0965516) with tilt (0 0 0) triclinic box = (-2.0965516 -2.0965516 -2.0965516) to (2.0965516 2.0965516 2.0965516) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30708245 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014134576 estimated relative force accuracy = 4.2565855e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.225102e-07 -6.4858141 -8783.2553 -8783.2553 -8783.2553 -2.2870868e-05 -2.2870949e-05 -2.2870937e-05 -149.56643 -8668.399 -8668.399 -8668.399 -2.2571792e-05 -2.2571872e-05 -2.257186e-05 Loop time of 7.22e-07 on 1 procs for 0 steps with 8 atoms 138.5% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.22e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.097078 -2.0965516 -2.0965516) to (2.097078 2.0965516 2.0965516) with tilt (0 0 0) triclinic box = (-2.097078 -2.097078 -2.0965516) to (2.097078 2.097078 2.0965516) with tilt (0 0 0) triclinic box = (-2.097078 -2.097078 -2.097078) to (2.097078 2.097078 2.097078) with tilt (0 0 0) triclinic box = (-2.097078 -2.097078 -2.097078) to (2.097078 2.097078 2.097078) with tilt (0 0 0) triclinic box = (-2.097078 -2.097078 -2.097078) to (2.097078 2.097078 2.097078) with tilt (0 0 0) triclinic box = (-2.097078 -2.097078 -2.097078) to (2.097078 2.097078 2.097078) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30707023 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014141656 estimated relative force accuracy = 4.2587177e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.812317e-07 -6.4857768 -10132.265 -10132.265 -10132.265 0.0019330493 0.0019330492 0.0019330495 -149.56557 -9999.7678 -9999.7678 -9999.7678 0.0019077713 0.0019077713 0.0019077716 Loop time of 7.31e-07 on 1 procs for 0 steps with 8 atoms 273.6% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.31e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0976044 -2.097078 -2.097078) to (2.0976044 2.097078 2.097078) with tilt (0 0 0) triclinic box = (-2.0976044 -2.0976044 -2.097078) to (2.0976044 2.0976044 2.097078) with tilt (0 0 0) triclinic box = (-2.0976044 -2.0976044 -2.0976044) to (2.0976044 2.0976044 2.0976044) with tilt (0 0 0) triclinic box = (-2.0976044 -2.0976044 -2.0976044) to (2.0976044 2.0976044 2.0976044) with tilt (0 0 0) triclinic box = (-2.0976044 -2.0976044 -2.0976044) to (2.0976044 2.0976044 2.0976044) with tilt (0 0 0) triclinic box = (-2.0976044 -2.0976044 -2.0976044) to (2.0976044 2.0976044 2.0976044) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30705801 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014148744 estimated relative force accuracy = 4.2608521e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7340316e-07 -6.4857257 -11473.065 -11473.065 -11473.065 -0.0073806955 -0.0073806957 -0.0073806953 -149.56439 -11323.035 -11323.035 -11323.035 -0.0072841801 -0.0072841803 -0.00728418 Loop time of 6.92e-07 on 1 procs for 0 steps with 8 atoms 144.5% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 6.92e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0981308 -2.0976044 -2.0976044) to (2.0981308 2.0976044 2.0976044) with tilt (0 0 0) triclinic box = (-2.0981308 -2.0981308 -2.0976044) to (2.0981308 2.0981308 2.0976044) with tilt (0 0 0) triclinic box = (-2.0981308 -2.0981308 -2.0981308) to (2.0981308 2.0981308 2.0981308) with tilt (0 0 0) triclinic box = (-2.0981308 -2.0981308 -2.0981308) to (2.0981308 2.0981308 2.0981308) with tilt (0 0 0) triclinic box = (-2.0981308 -2.0981308 -2.0981308) to (2.0981308 2.0981308 2.0981308) with tilt (0 0 0) triclinic box = (-2.0981308 -2.0981308 -2.0981308) to (2.0981308 2.0981308 2.0981308) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30704579 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014155839 estimated relative force accuracy = 4.2629887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.2052308e-07 -6.4856724 -12806.853 -12806.853 -12806.853 -1.0900979e-11 -6.0961655e-11 -1.755915e-10 -149.56316 -12639.381 -12639.381 -12639.381 -1.075843e-11 -6.0164476e-11 -1.7329534e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 8 atoms 281.3% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.11e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0986571 -2.0981308 -2.0981308) to (2.0986571 2.0981308 2.0981308) with tilt (0 0 0) triclinic box = (-2.0986571 -2.0986571 -2.0981308) to (2.0986571 2.0986571 2.0981308) with tilt (0 0 0) triclinic box = (-2.0986571 -2.0986571 -2.0986571) to (2.0986571 2.0986571 2.0986571) with tilt (0 0 0) triclinic box = (-2.0986571 -2.0986571 -2.0986571) to (2.0986571 2.0986571 2.0986571) with tilt (0 0 0) triclinic box = (-2.0986571 -2.0986571 -2.0986571) to (2.0986571 2.0986571 2.0986571) with tilt (0 0 0) triclinic box = (-2.0986571 -2.0986571 -2.0986571) to (2.0986571 2.0986571 2.0986571) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30703358 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014162941 estimated relative force accuracy = 4.2651276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1591596e-07 -6.4856155 -14134.093 -14134.093 -14134.093 -3.8255233e-05 -3.8255084e-05 -3.825517e-05 -149.56185 -13949.266 -13949.266 -13949.266 -3.7754979e-05 -3.7754833e-05 -3.7754917e-05 Loop time of 7.11e-07 on 1 procs for 0 steps with 8 atoms 140.6% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.11e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0991835 -2.0986571 -2.0986571) to (2.0991835 2.0986571 2.0986571) with tilt (0 0 0) triclinic box = (-2.0991835 -2.0991835 -2.0986571) to (2.0991835 2.0991835 2.0986571) with tilt (0 0 0) triclinic box = (-2.0991835 -2.0991835 -2.0991835) to (2.0991835 2.0991835 2.0991835) with tilt (0 0 0) triclinic box = (-2.0991835 -2.0991835 -2.0991835) to (2.0991835 2.0991835 2.0991835) with tilt (0 0 0) triclinic box = (-2.0991835 -2.0991835 -2.0991835) to (2.0991835 2.0991835 2.0991835) with tilt (0 0 0) triclinic box = (-2.0991835 -2.0991835 -2.0991835) to (2.0991835 2.0991835 2.0991835) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30702136 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001417005 estimated relative force accuracy = 4.2672686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1489348e-07 -6.4855538 -15455.153 -15455.153 -15455.153 0.00046424462 0.0004642445 0.00046424486 -149.56043 -15253.05 -15253.05 -15253.05 0.00045817382 0.0004581737 0.00045817406 Loop time of 7.71e-07 on 1 procs for 0 steps with 8 atoms 259.4% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.71e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0997099 -2.0991835 -2.0991835) to (2.0997099 2.0991835 2.0991835) with tilt (0 0 0) triclinic box = (-2.0997099 -2.0997099 -2.0991835) to (2.0997099 2.0997099 2.0991835) with tilt (0 0 0) triclinic box = (-2.0997099 -2.0997099 -2.0997099) to (2.0997099 2.0997099 2.0997099) with tilt (0 0 0) triclinic box = (-2.0997099 -2.0997099 -2.0997099) to (2.0997099 2.0997099 2.0997099) with tilt (0 0 0) triclinic box = (-2.0997099 -2.0997099 -2.0997099) to (2.0997099 2.0997099 2.0997099) with tilt (0 0 0) triclinic box = (-2.0997099 -2.0997099 -2.0997099) to (2.0997099 2.0997099 2.0997099) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30700915 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014177167 estimated relative force accuracy = 4.2694118e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8268631e-07 -6.4854808 -16766.834 -16766.834 -16766.834 0.0016282236 0.0016282238 0.0016282232 -149.55874 -16547.578 -16547.578 -16547.578 0.0016069318 0.001606932 0.0016069314 Loop time of 7.02e-07 on 1 procs for 0 steps with 8 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.02e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1002363 -2.0997099 -2.0997099) to (2.1002363 2.0997099 2.0997099) with tilt (0 0 0) triclinic box = (-2.1002363 -2.1002363 -2.0997099) to (2.1002363 2.1002363 2.0997099) with tilt (0 0 0) triclinic box = (-2.1002363 -2.1002363 -2.1002363) to (2.1002363 2.1002363 2.1002363) with tilt (0 0 0) triclinic box = (-2.1002363 -2.1002363 -2.1002363) to (2.1002363 2.1002363 2.1002363) with tilt (0 0 0) triclinic box = (-2.1002363 -2.1002363 -2.1002363) to (2.1002363 2.1002363 2.1002363) with tilt (0 0 0) triclinic box = (-2.1002363 -2.1002363 -2.1002363) to (2.1002363 2.1002363 2.1002363) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30699694 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014184291 estimated relative force accuracy = 4.2715572e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8638015e-07 -6.4854046 -18072.917 -18072.917 -18072.917 -0.0010858227 -0.0010858225 -0.0010858226 -149.55698 -17836.583 -17836.583 -17836.583 -0.0010716236 -0.0010716235 -0.0010716236 Loop time of 6.81e-07 on 1 procs for 0 steps with 8 atoms 146.8% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 6.81e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1007626 -2.1002363 -2.1002363) to (2.1007626 2.1002363 2.1002363) with tilt (0 0 0) triclinic box = (-2.1007626 -2.1007626 -2.1002363) to (2.1007626 2.1007626 2.1002363) with tilt (0 0 0) triclinic box = (-2.1007626 -2.1007626 -2.1007626) to (2.1007626 2.1007626 2.1007626) with tilt (0 0 0) triclinic box = (-2.1007626 -2.1007626 -2.1007626) to (2.1007626 2.1007626 2.1007626) with tilt (0 0 0) triclinic box = (-2.1007626 -2.1007626 -2.1007626) to (2.1007626 2.1007626 2.1007626) with tilt (0 0 0) triclinic box = (-2.1007626 -2.1007626 -2.1007626) to (2.1007626 2.1007626 2.1007626) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30698473 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014191423 estimated relative force accuracy = 4.2737048e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1229278e-07 -6.4853259 -19372.332 -19372.332 -19372.332 0.00046092866 0.0004609287 0.00046092875 -149.55517 -19119.005 -19119.005 -19119.005 0.00045490122 0.00045490125 0.00045490131 Loop time of 7.21e-07 on 1 procs for 0 steps with 8 atoms 277.4% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.21e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.101289 -2.1007626 -2.1007626) to (2.101289 2.1007626 2.1007626) with tilt (0 0 0) triclinic box = (-2.101289 -2.101289 -2.1007626) to (2.101289 2.101289 2.1007626) with tilt (0 0 0) triclinic box = (-2.101289 -2.101289 -2.101289) to (2.101289 2.101289 2.101289) with tilt (0 0 0) triclinic box = (-2.101289 -2.101289 -2.101289) to (2.101289 2.101289 2.101289) with tilt (0 0 0) triclinic box = (-2.101289 -2.101289 -2.101289) to (2.101289 2.101289 2.101289) with tilt (0 0 0) triclinic box = (-2.101289 -2.101289 -2.101289) to (2.101289 2.101289 2.101289) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30697253 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014198561 estimated relative force accuracy = 4.2758545e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9738531e-07 -6.485239 -20664.278 -20664.278 -20664.278 0.0044079255 0.0044079255 0.0044079254 -149.55317 -20394.056 -20394.056 -20394.056 0.0043502843 0.0043502842 0.0043502842 Loop time of 7.01e-07 on 1 procs for 0 steps with 8 atoms 285.3% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.01e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1018154 -2.101289 -2.101289) to (2.1018154 2.101289 2.101289) with tilt (0 0 0) triclinic box = (-2.1018154 -2.1018154 -2.101289) to (2.1018154 2.1018154 2.101289) with tilt (0 0 0) triclinic box = (-2.1018154 -2.1018154 -2.1018154) to (2.1018154 2.1018154 2.1018154) with tilt (0 0 0) triclinic box = (-2.1018154 -2.1018154 -2.1018154) to (2.1018154 2.1018154 2.1018154) with tilt (0 0 0) triclinic box = (-2.1018154 -2.1018154 -2.1018154) to (2.1018154 2.1018154 2.1018154) with tilt (0 0 0) triclinic box = (-2.1018154 -2.1018154 -2.1018154) to (2.1018154 2.1018154 2.1018154) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30696032 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014205707 estimated relative force accuracy = 4.2780065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.8039826e-07 -6.4851431 -21948.845 -21948.845 -21948.845 0.0015845283 0.0015845281 0.0015845286 -149.55095 -21661.826 -21661.826 -21661.826 0.0015638078 0.0015638077 0.0015638081 Loop time of 7.12e-07 on 1 procs for 0 steps with 8 atoms 280.9% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.12e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1023418 -2.1018154 -2.1018154) to (2.1023418 2.1018154 2.1018154) with tilt (0 0 0) triclinic box = (-2.1023418 -2.1023418 -2.1018154) to (2.1023418 2.1023418 2.1018154) with tilt (0 0 0) triclinic box = (-2.1023418 -2.1023418 -2.1023418) to (2.1023418 2.1023418 2.1023418) with tilt (0 0 0) triclinic box = (-2.1023418 -2.1023418 -2.1023418) to (2.1023418 2.1023418 2.1023418) with tilt (0 0 0) triclinic box = (-2.1023418 -2.1023418 -2.1023418) to (2.1023418 2.1023418 2.1023418) with tilt (0 0 0) triclinic box = (-2.1023418 -2.1023418 -2.1023418) to (2.1023418 2.1023418 2.1023418) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30694812 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001421286 estimated relative force accuracy = 4.2801607e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0971721e-07 -6.4850463 -23227.338 -23227.338 -23227.338 -0.00045776339 -0.00045776319 -0.00045776335 -149.54872 -22923.6 -22923.6 -22923.6 -0.00045177734 -0.00045177714 -0.0004517773 Loop time of 7.01e-07 on 1 procs for 0 steps with 8 atoms 142.7% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.01e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1028681 -2.1023418 -2.1023418) to (2.1028681 2.1023418 2.1023418) with tilt (0 0 0) triclinic box = (-2.1028681 -2.1028681 -2.1023418) to (2.1028681 2.1028681 2.1023418) with tilt (0 0 0) triclinic box = (-2.1028681 -2.1028681 -2.1028681) to (2.1028681 2.1028681 2.1028681) with tilt (0 0 0) triclinic box = (-2.1028681 -2.1028681 -2.1028681) to (2.1028681 2.1028681 2.1028681) with tilt (0 0 0) triclinic box = (-2.1028681 -2.1028681 -2.1028681) to (2.1028681 2.1028681 2.1028681) with tilt (0 0 0) triclinic box = (-2.1028681 -2.1028681 -2.1028681) to (2.1028681 2.1028681 2.1028681) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30693592 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014220021 estimated relative force accuracy = 4.282317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1389577e-07 -6.4849474 -24499.703 -24499.703 -24499.703 4.29467e-11 -2.0545997e-11 -1.5885104e-10 -149.54644 -24179.327 -24179.327 -24179.327 4.2385098e-11 -2.0277322e-11 -1.5677378e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 8 atoms 140.6% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.11e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1033945 -2.1028681 -2.1028681) to (2.1033945 2.1028681 2.1028681) with tilt (0 0 0) triclinic box = (-2.1033945 -2.1033945 -2.1028681) to (2.1033945 2.1033945 2.1028681) with tilt (0 0 0) triclinic box = (-2.1033945 -2.1033945 -2.1033945) to (2.1033945 2.1033945 2.1033945) with tilt (0 0 0) triclinic box = (-2.1033945 -2.1033945 -2.1033945) to (2.1033945 2.1033945 2.1033945) with tilt (0 0 0) triclinic box = (-2.1033945 -2.1033945 -2.1033945) to (2.1033945 2.1033945 2.1033945) with tilt (0 0 0) triclinic box = (-2.1033945 -2.1033945 -2.1033945) to (2.1033945 2.1033945 2.1033945) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30692372 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014227188 estimated relative force accuracy = 4.2844755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9620461e-07 -6.4848307 -25762.832 -25762.832 -25762.832 0.0043843551 0.0043843552 0.004384355 -149.54375 -25425.938 -25425.938 -25425.938 0.004327022 0.0043270221 0.004327022 Loop time of 7.52e-07 on 1 procs for 0 steps with 8 atoms 266.0% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.52e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1039209 -2.1033945 -2.1033945) to (2.1039209 2.1033945 2.1033945) with tilt (0 0 0) triclinic box = (-2.1039209 -2.1039209 -2.1033945) to (2.1039209 2.1039209 2.1033945) with tilt (0 0 0) triclinic box = (-2.1039209 -2.1039209 -2.1039209) to (2.1039209 2.1039209 2.1039209) with tilt (0 0 0) triclinic box = (-2.1039209 -2.1039209 -2.1039209) to (2.1039209 2.1039209 2.1039209) with tilt (0 0 0) triclinic box = (-2.1039209 -2.1039209 -2.1039209) to (2.1039209 2.1039209 2.1039209) with tilt (0 0 0) triclinic box = (-2.1039209 -2.1039209 -2.1039209) to (2.1039209 2.1039209 2.1039209) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30691153 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014234363 estimated relative force accuracy = 4.2866362e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7759673e-07 -6.4847167 -27020.858 -27020.858 -27020.858 0.001576993 0.0015769929 0.0015769931 -149.54112 -26667.513 -26667.513 -26667.513 0.0015563711 0.001556371 0.0015563711 Loop time of 7.52e-07 on 1 procs for 0 steps with 8 atoms 266.0% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.52e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1044473 -2.1039209 -2.1039209) to (2.1044473 2.1039209 2.1039209) with tilt (0 0 0) triclinic box = (-2.1044473 -2.1044473 -2.1039209) to (2.1044473 2.1044473 2.1039209) with tilt (0 0 0) triclinic box = (-2.1044473 -2.1044473 -2.1044473) to (2.1044473 2.1044473 2.1044473) with tilt (0 0 0) triclinic box = (-2.1044473 -2.1044473 -2.1044473) to (2.1044473 2.1044473 2.1044473) with tilt (0 0 0) triclinic box = (-2.1044473 -2.1044473 -2.1044473) to (2.1044473 2.1044473 2.1044473) with tilt (0 0 0) triclinic box = (-2.1044473 -2.1044473 -2.1044473) to (2.1044473 2.1044473 2.1044473) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30689933 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014241546 estimated relative force accuracy = 4.2887991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1173398e-07 -6.4845997 -28272.556 -28272.556 -28272.556 1.372932e-11 2.5707247e-10 -4.6424987e-10 -149.53842 -27902.843 -27902.843 -27902.843 1.3549785e-11 2.537108e-10 -4.58179e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 8 atoms 136.8% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.31e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1049736 -2.1044473 -2.1044473) to (2.1049736 2.1044473 2.1044473) with tilt (0 0 0) triclinic box = (-2.1049736 -2.1049736 -2.1044473) to (2.1049736 2.1049736 2.1044473) with tilt (0 0 0) triclinic box = (-2.1049736 -2.1049736 -2.1049736) to (2.1049736 2.1049736 2.1049736) with tilt (0 0 0) triclinic box = (-2.1049736 -2.1049736 -2.1049736) to (2.1049736 2.1049736 2.1049736) with tilt (0 0 0) triclinic box = (-2.1049736 -2.1049736 -2.1049736) to (2.1049736 2.1049736 2.1049736) with tilt (0 0 0) triclinic box = (-2.1049736 -2.1049736 -2.1049736) to (2.1049736 2.1049736 2.1049736) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30688714 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014248735 estimated relative force accuracy = 4.2909642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1101854e-07 -6.4844698 -29516.144 -29516.144 -29516.144 -8.2124945e-11 -1.9076414e-10 1.5686315e-10 -149.53543 -29130.169 -29130.169 -29130.169 -8.1051019e-11 -1.8826957e-10 1.5481189e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 8 atoms 140.6% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.11e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1055 -2.1049736 -2.1049736) to (2.1055 2.1049736 2.1049736) with tilt (0 0 0) triclinic box = (-2.1055 -2.1055 -2.1049736) to (2.1055 2.1055 2.1049736) with tilt (0 0 0) triclinic box = (-2.1055 -2.1055 -2.1055) to (2.1055 2.1055 2.1055) with tilt (0 0 0) triclinic box = (-2.1055 -2.1055 -2.1055) to (2.1055 2.1055 2.1055) with tilt (0 0 0) triclinic box = (-2.1055 -2.1055 -2.1055) to (2.1055 2.1055 2.1055) with tilt (0 0 0) triclinic box = (-2.1055 -2.1055 -2.1055) to (2.1055 2.1055 2.1055) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30687495 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014255932 estimated relative force accuracy = 4.2931315e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7579748e-07 -6.4843392 -30754.087 -30754.087 -30754.087 0.00084017341 0.00084017328 0.00084017356 -149.53241 -30351.924 -30351.924 -30351.924 0.00082918669 0.00082918656 0.00082918684 Loop time of 7.52e-07 on 1 procs for 0 steps with 8 atoms 133.0% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.52e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1060264 -2.1055 -2.1055) to (2.1060264 2.1055 2.1055) with tilt (0 0 0) triclinic box = (-2.1060264 -2.1060264 -2.1055) to (2.1060264 2.1060264 2.1055) with tilt (0 0 0) triclinic box = (-2.1060264 -2.1060264 -2.1060264) to (2.1060264 2.1060264 2.1060264) with tilt (0 0 0) triclinic box = (-2.1060264 -2.1060264 -2.1060264) to (2.1060264 2.1060264 2.1060264) with tilt (0 0 0) triclinic box = (-2.1060264 -2.1060264 -2.1060264) to (2.1060264 2.1060264 2.1060264) with tilt (0 0 0) triclinic box = (-2.1060264 -2.1060264 -2.1060264) to (2.1060264 2.1060264 2.1060264) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30686276 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014263136 estimated relative force accuracy = 4.2953009e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1493721e-07 -6.4842029 -31985.07 -31985.07 -31985.07 -0.00075534367 -0.00075534361 -0.0007553439 -149.52927 -31566.809 -31566.809 -31566.809 -0.00074546625 -0.00074546618 -0.00074546646 Loop time of 7.51e-07 on 1 procs for 0 steps with 8 atoms 266.3% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1065528 -2.1060264 -2.1060264) to (2.1065528 2.1060264 2.1060264) with tilt (0 0 0) triclinic box = (-2.1065528 -2.1065528 -2.1060264) to (2.1065528 2.1065528 2.1060264) with tilt (0 0 0) triclinic box = (-2.1065528 -2.1065528 -2.1065528) to (2.1065528 2.1065528 2.1065528) with tilt (0 0 0) triclinic box = (-2.1065528 -2.1065528 -2.1065528) to (2.1065528 2.1065528 2.1065528) with tilt (0 0 0) triclinic box = (-2.1065528 -2.1065528 -2.1065528) to (2.1065528 2.1065528 2.1065528) with tilt (0 0 0) triclinic box = (-2.1065528 -2.1065528 -2.1065528) to (2.1065528 2.1065528 2.1065528) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30685058 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014270347 estimated relative force accuracy = 4.2974725e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0852967e-07 -6.48406 -33209.506 -33209.506 -33209.506 -2.2127601e-10 -1.7391719e-10 1.0967298e-11 -149.52598 -32775.234 -32775.234 -32775.234 -2.1838245e-10 -1.7164292e-10 1.0823881e-11 Loop time of 7.72e-07 on 1 procs for 0 steps with 8 atoms 259.1% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.72e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1070791 -2.1065528 -2.1065528) to (2.1070791 2.1065528 2.1065528) with tilt (0 0 0) triclinic box = (-2.1070791 -2.1070791 -2.1065528) to (2.1070791 2.1070791 2.1065528) with tilt (0 0 0) triclinic box = (-2.1070791 -2.1070791 -2.1070791) to (2.1070791 2.1070791 2.1070791) with tilt (0 0 0) triclinic box = (-2.1070791 -2.1070791 -2.1070791) to (2.1070791 2.1070791 2.1070791) with tilt (0 0 0) triclinic box = (-2.1070791 -2.1070791 -2.1070791) to (2.1070791 2.1070791 2.1070791) with tilt (0 0 0) triclinic box = (-2.1070791 -2.1070791 -2.1070791) to (2.1070791 2.1070791 2.1070791) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30683839 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014277565 estimated relative force accuracy = 4.2996463e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9539504e-07 -6.4839126 -34427.276 -34427.276 -34427.276 -0.0043392601 -0.0043392603 -0.0043392599 -149.52258 -33977.079 -33977.079 -33977.079 -0.0042825168 -0.004282517 -0.0042825166 Loop time of 7.22e-07 on 1 procs for 0 steps with 8 atoms 138.5% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.22e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1076055 -2.1070791 -2.1070791) to (2.1076055 2.1070791 2.1070791) with tilt (0 0 0) triclinic box = (-2.1076055 -2.1076055 -2.1070791) to (2.1076055 2.1076055 2.1070791) with tilt (0 0 0) triclinic box = (-2.1076055 -2.1076055 -2.1076055) to (2.1076055 2.1076055 2.1076055) with tilt (0 0 0) triclinic box = (-2.1076055 -2.1076055 -2.1076055) to (2.1076055 2.1076055 2.1076055) with tilt (0 0 0) triclinic box = (-2.1076055 -2.1076055 -2.1076055) to (2.1076055 2.1076055 2.1076055) with tilt (0 0 0) triclinic box = (-2.1076055 -2.1076055 -2.1076055) to (2.1076055 2.1076055 2.1076055) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30682621 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014284791 estimated relative force accuracy = 4.3018223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.1258787e-07 -6.4837578 -35638.426 -35638.426 -35638.426 -1.2738875e-10 -1.1363128e-10 3.2733886e-11 -149.51901 -35172.392 -35172.392 -35172.392 -1.2572292e-10 -1.1214536e-10 3.2305834e-11 Loop time of 7.41e-07 on 1 procs for 0 steps with 8 atoms 135.0% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1081319 -2.1076055 -2.1076055) to (2.1081319 2.1076055 2.1076055) with tilt (0 0 0) triclinic box = (-2.1081319 -2.1081319 -2.1076055) to (2.1081319 2.1081319 2.1076055) with tilt (0 0 0) triclinic box = (-2.1081319 -2.1081319 -2.1081319) to (2.1081319 2.1081319 2.1081319) with tilt (0 0 0) triclinic box = (-2.1081319 -2.1081319 -2.1081319) to (2.1081319 2.1081319 2.1081319) with tilt (0 0 0) triclinic box = (-2.1081319 -2.1081319 -2.1081319) to (2.1081319 2.1081319 2.1081319) with tilt (0 0 0) triclinic box = (-2.1081319 -2.1081319 -2.1081319) to (2.1081319 2.1081319 2.1081319) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30681403 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014292024 estimated relative force accuracy = 4.3040005e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6019824e-07 -6.4835989 -36842.976 -36842.976 -36842.976 -0.00051074617 -0.0005107462 -0.00051074597 -149.51534 -36361.191 -36361.191 -36361.191 -0.00050406728 -0.00050406731 -0.00050406708 Loop time of 7.11e-07 on 1 procs for 0 steps with 8 atoms 140.6% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.11e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1086583 -2.1081319 -2.1081319) to (2.1086583 2.1081319 2.1081319) with tilt (0 0 0) triclinic box = (-2.1086583 -2.1086583 -2.1081319) to (2.1086583 2.1086583 2.1081319) with tilt (0 0 0) triclinic box = (-2.1086583 -2.1086583 -2.1086583) to (2.1086583 2.1086583 2.1086583) with tilt (0 0 0) triclinic box = (-2.1086583 -2.1086583 -2.1086583) to (2.1086583 2.1086583 2.1086583) with tilt (0 0 0) triclinic box = (-2.1086583 -2.1086583 -2.1086583) to (2.1086583 2.1086583 2.1086583) with tilt (0 0 0) triclinic box = (-2.1086583 -2.1086583 -2.1086583) to (2.1086583 2.1086583 2.1086583) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30680185 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014299264 estimated relative force accuracy = 4.3061808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7547486e-07 -6.4834382 -38041.914 -38041.914 -38041.914 0.0015896219 0.0015896219 0.001589622 -149.51164 -37544.45 -37544.45 -37544.45 0.0015688348 0.0015688349 0.0015688349 Loop time of 6.71e-07 on 1 procs for 0 steps with 8 atoms 149.0% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 6.71e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1091846 -2.1086583 -2.1086583) to (2.1091846 2.1086583 2.1086583) with tilt (0 0 0) triclinic box = (-2.1091846 -2.1091846 -2.1086583) to (2.1091846 2.1091846 2.1086583) with tilt (0 0 0) triclinic box = (-2.1091846 -2.1091846 -2.1091846) to (2.1091846 2.1091846 2.1091846) with tilt (0 0 0) triclinic box = (-2.1091846 -2.1091846 -2.1091846) to (2.1091846 2.1091846 2.1091846) with tilt (0 0 0) triclinic box = (-2.1091846 -2.1091846 -2.1091846) to (2.1091846 2.1091846 2.1091846) with tilt (0 0 0) triclinic box = (-2.1091846 -2.1091846 -2.1091846) to (2.1091846 2.1091846 2.1091846) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30678968 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014306511 estimated relative force accuracy = 4.3083634e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6823468e-07 -6.483265 -39232.863 -39232.863 -39232.863 0.0015850646 0.0015850645 0.0015850646 -149.50764 -38719.826 -38719.826 -38719.826 0.0015643371 0.0015643371 0.0015643371 Loop time of 7.21e-07 on 1 procs for 0 steps with 8 atoms 138.7% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.21e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.109711 -2.1091846 -2.1091846) to (2.109711 2.1091846 2.1091846) with tilt (0 0 0) triclinic box = (-2.109711 -2.109711 -2.1091846) to (2.109711 2.109711 2.1091846) with tilt (0 0 0) triclinic box = (-2.109711 -2.109711 -2.109711) to (2.109711 2.109711 2.109711) with tilt (0 0 0) triclinic box = (-2.109711 -2.109711 -2.109711) to (2.109711 2.109711 2.109711) with tilt (0 0 0) triclinic box = (-2.109711 -2.109711 -2.109711) to (2.109711 2.109711 2.109711) with tilt (0 0 0) triclinic box = (-2.109711 -2.109711 -2.109711) to (2.109711 2.109711 2.109711) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3067775 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014313766 estimated relative force accuracy = 4.310548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6107697e-07 -6.4830896 -40417.939 -40417.939 -40417.939 -0.0025608184 -0.0025608185 -0.0025608184 -149.5036 -39889.404 -39889.404 -39889.404 -0.0025273313 -0.0025273314 -0.0025273312 Loop time of 6.91e-07 on 1 procs for 0 steps with 8 atoms 144.7% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 6.91e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1102374 -2.109711 -2.109711) to (2.1102374 2.109711 2.109711) with tilt (0 0 0) triclinic box = (-2.1102374 -2.1102374 -2.109711) to (2.1102374 2.1102374 2.109711) with tilt (0 0 0) triclinic box = (-2.1102374 -2.1102374 -2.1102374) to (2.1102374 2.1102374 2.1102374) with tilt (0 0 0) triclinic box = (-2.1102374 -2.1102374 -2.1102374) to (2.1102374 2.1102374 2.1102374) with tilt (0 0 0) triclinic box = (-2.1102374 -2.1102374 -2.1102374) to (2.1102374 2.1102374 2.1102374) with tilt (0 0 0) triclinic box = (-2.1102374 -2.1102374 -2.1102374) to (2.1102374 2.1102374 2.1102374) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30676533 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014321028 estimated relative force accuracy = 4.3127349e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0400393e-07 -6.4829158 -41598.087 -41598.087 -41598.087 -1.2959289e-10 4.9515575e-11 -2.6964195e-10 -149.49959 -41054.12 -41054.12 -41054.12 -1.2789824e-10 4.8868073e-11 -2.6611592e-10 Loop time of 7.52e-07 on 1 procs for 0 steps with 8 atoms 133.0% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.52e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1107637 -2.1102374 -2.1102374) to (2.1107637 2.1102374 2.1102374) with tilt (0 0 0) triclinic box = (-2.1107637 -2.1107637 -2.1102374) to (2.1107637 2.1107637 2.1102374) with tilt (0 0 0) triclinic box = (-2.1107637 -2.1107637 -2.1107637) to (2.1107637 2.1107637 2.1107637) with tilt (0 0 0) triclinic box = (-2.1107637 -2.1107637 -2.1107637) to (2.1107637 2.1107637 2.1107637) with tilt (0 0 0) triclinic box = (-2.1107637 -2.1107637 -2.1107637) to (2.1107637 2.1107637 2.1107637) with tilt (0 0 0) triclinic box = (-2.1107637 -2.1107637 -2.1107637) to (2.1107637 2.1107637 2.1107637) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30675316 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014328297 estimated relative force accuracy = 4.314924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.4010789e-07 -6.482725 -42769.449 -42769.449 -42769.449 -1.5786265e-10 -2.0857695e-10 1.6026439e-10 -149.49519 -42210.164 -42210.164 -42210.164 -1.5579832e-10 -2.0584945e-10 1.5816866e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 8 atoms 133.2% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4848 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4848 Ave neighs/atom = 606 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1112901 -2.1107637 -2.1107637) to (2.1112901 2.1107637 2.1107637) with tilt (0 0 0) triclinic box = (-2.1112901 -2.1112901 -2.1107637) to (2.1112901 2.1112901 2.1107637) with tilt (0 0 0) triclinic box = (-2.1112901 -2.1112901 -2.1112901) to (2.1112901 2.1112901 2.1112901) with tilt (0 0 0) triclinic box = (-2.1112901 -2.1112901 -2.1112901) to (2.1112901 2.1112901 2.1112901) with tilt (0 0 0) triclinic box = (-2.1112901 -2.1112901 -2.1112901) to (2.1112901 2.1112901 2.1112901) with tilt (0 0 0) triclinic box = (-2.1112901 -2.1112901 -2.1112901) to (2.1112901 2.1112901 2.1112901) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.306741 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014335573 estimated relative force accuracy = 4.3171152e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9405929e-07 -6.4825335 -43935.329 -43935.329 -43935.329 0.0052955555 0.0052955557 0.0052955554 -149.49078 -43360.799 -43360.799 -43360.799 0.0052263069 0.0052263071 0.0052263069 Loop time of 7.31e-07 on 1 procs for 0 steps with 8 atoms 273.6% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.31e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4848 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4848 Ave neighs/atom = 606 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1118165 -2.1112901 -2.1112901) to (2.1118165 2.1112901 2.1112901) with tilt (0 0 0) triclinic box = (-2.1118165 -2.1118165 -2.1112901) to (2.1118165 2.1118165 2.1112901) with tilt (0 0 0) triclinic box = (-2.1118165 -2.1118165 -2.1118165) to (2.1118165 2.1118165 2.1118165) with tilt (0 0 0) triclinic box = (-2.1118165 -2.1118165 -2.1118165) to (2.1118165 2.1118165 2.1118165) with tilt (0 0 0) triclinic box = (-2.1118165 -2.1118165 -2.1118165) to (2.1118165 2.1118165 2.1118165) with tilt (0 0 0) triclinic box = (-2.1118165 -2.1118165 -2.1118165) to (2.1118165 2.1118165 2.1118165) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30672883 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014342856 estimated relative force accuracy = 4.3193086e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.016006e-07 -6.4823419 -45095.846 -45095.846 -45095.846 -1.1776981e-10 -5.3684244e-10 4.8392337e-10 -149.48636 -44506.14 -44506.14 -44506.14 -1.1622976e-10 -5.298223e-10 4.7759524e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 8 atoms 273.6% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.31e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4848 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4848 Ave neighs/atom = 606 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1123429 -2.1118165 -2.1118165) to (2.1123429 2.1118165 2.1118165) with tilt (0 0 0) triclinic box = (-2.1123429 -2.1123429 -2.1118165) to (2.1123429 2.1123429 2.1118165) with tilt (0 0 0) triclinic box = (-2.1123429 -2.1123429 -2.1123429) to (2.1123429 2.1123429 2.1123429) with tilt (0 0 0) triclinic box = (-2.1123429 -2.1123429 -2.1123429) to (2.1123429 2.1123429 2.1123429) with tilt (0 0 0) triclinic box = (-2.1123429 -2.1123429 -2.1123429) to (2.1123429 2.1123429 2.1123429) with tilt (0 0 0) triclinic box = (-2.1123429 -2.1123429 -2.1123429) to (2.1123429 2.1123429 2.1123429) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30671667 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014350147 estimated relative force accuracy = 4.3215041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0439173e-07 -6.4821397 -46249.28 -46249.28 -46249.28 0.00070730119 0.00070730124 0.00070730109 -149.48169 -45644.49 -45644.49 -45644.49 0.000698052 0.00069805205 0.0006980519 Loop time of 7.42e-07 on 1 procs for 0 steps with 8 atoms 134.8% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.42e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4848 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4848 Ave neighs/atom = 606 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1128693 -2.1123429 -2.1123429) to (2.1128693 2.1123429 2.1123429) with tilt (0 0 0) triclinic box = (-2.1128693 -2.1128693 -2.1123429) to (2.1128693 2.1128693 2.1123429) with tilt (0 0 0) triclinic box = (-2.1128693 -2.1128693 -2.1128693) to (2.1128693 2.1128693 2.1128693) with tilt (0 0 0) triclinic box = (-2.1128693 -2.1128693 -2.1128693) to (2.1128693 2.1128693 2.1128693) with tilt (0 0 0) triclinic box = (-2.1128693 -2.1128693 -2.1128693) to (2.1128693 2.1128693 2.1128693) with tilt (0 0 0) triclinic box = (-2.1128693 -2.1128693 -2.1128693) to (2.1128693 2.1128693 2.1128693) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30670451 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014357445 estimated relative force accuracy = 4.3237018e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9341672e-07 -6.4819313 -47396.12 -47396.12 -47396.12 0.0042706717 0.0042706717 0.0042706714 -149.47689 -46776.333 -46776.333 -46776.333 0.0042148252 0.0042148252 0.004214825 Loop time of 7.41e-07 on 1 procs for 0 steps with 8 atoms 135.0% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4848 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4848 Ave neighs/atom = 606 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1133956 -2.1128693 -2.1128693) to (2.1133956 2.1128693 2.1128693) with tilt (0 0 0) triclinic box = (-2.1133956 -2.1133956 -2.1128693) to (2.1133956 2.1133956 2.1128693) with tilt (0 0 0) triclinic box = (-2.1133956 -2.1133956 -2.1133956) to (2.1133956 2.1133956 2.1133956) with tilt (0 0 0) triclinic box = (-2.1133956 -2.1133956 -2.1133956) to (2.1133956 2.1133956 2.1133956) with tilt (0 0 0) triclinic box = (-2.1133956 -2.1133956 -2.1133956) to (2.1133956 2.1133956 2.1133956) with tilt (0 0 0) triclinic box = (-2.1133956 -2.1133956 -2.1133956) to (2.1133956 2.1133956 2.1133956) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30669235 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001436475 estimated relative force accuracy = 4.3259017e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7688414e-07 -6.481721 -48537.084 -48537.084 -48537.084 -0.001012687 -0.001012687 -0.0010126871 -149.47204 -47902.377 -47902.377 -47902.377 -0.00099944434 -0.0009994444 -0.00099944449 Loop time of 7.41e-07 on 1 procs for 0 steps with 8 atoms 135.0% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4848 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4848 Ave neighs/atom = 606 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.113922 -2.1133956 -2.1133956) to (2.113922 2.1133956 2.1133956) with tilt (0 0 0) triclinic box = (-2.113922 -2.113922 -2.1133956) to (2.113922 2.113922 2.1133956) with tilt (0 0 0) triclinic box = (-2.113922 -2.113922 -2.113922) to (2.113922 2.113922 2.113922) with tilt (0 0 0) triclinic box = (-2.113922 -2.113922 -2.113922) to (2.113922 2.113922 2.113922) with tilt (0 0 0) triclinic box = (-2.113922 -2.113922 -2.113922) to (2.113922 2.113922 2.113922) with tilt (0 0 0) triclinic box = (-2.113922 -2.113922 -2.113922) to (2.113922 2.113922 2.113922) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30668019 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014372062 estimated relative force accuracy = 4.3281038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 2.0124438e-07 -6.481507 -49672.982 -49672.982 -49672.982 0.00040586921 0.00040586886 0.0004058692 -149.4671 -49023.422 -49023.422 -49023.422 0.00040056177 0.00040056142 0.00040056175 Loop time of 7.12e-07 on 1 procs for 0 steps with 8 atoms 280.9% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.12e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4848 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4848 Ave neighs/atom = 606 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1144484 -2.113922 -2.113922) to (2.1144484 2.113922 2.113922) with tilt (0 0 0) triclinic box = (-2.1144484 -2.1144484 -2.113922) to (2.1144484 2.1144484 2.113922) with tilt (0 0 0) triclinic box = (-2.1144484 -2.1144484 -2.1144484) to (2.1144484 2.1144484 2.1144484) with tilt (0 0 0) triclinic box = (-2.1144484 -2.1144484 -2.1144484) to (2.1144484 2.1144484 2.1144484) with tilt (0 0 0) triclinic box = (-2.1144484 -2.1144484 -2.1144484) to (2.1144484 2.1144484 2.1144484) with tilt (0 0 0) triclinic box = (-2.1144484 -2.1144484 -2.1144484) to (2.1144484 2.1144484 2.1144484) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30666803 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014379382 estimated relative force accuracy = 4.330308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7486552e-07 -6.4812834 -50800.627 -50800.627 -50800.627 0.00071456527 0.00071456501 0.00071456526 -149.46195 -50136.321 -50136.321 -50136.321 0.00070522109 0.00070522083 0.00070522108 Loop time of 7.11e-07 on 1 procs for 0 steps with 8 atoms 281.3% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.11e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4848 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4848 Ave neighs/atom = 606 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1149748 -2.1144484 -2.1144484) to (2.1149748 2.1144484 2.1144484) with tilt (0 0 0) triclinic box = (-2.1149748 -2.1149748 -2.1144484) to (2.1149748 2.1149748 2.1144484) with tilt (0 0 0) triclinic box = (-2.1149748 -2.1149748 -2.1149748) to (2.1149748 2.1149748 2.1149748) with tilt (0 0 0) triclinic box = (-2.1149748 -2.1149748 -2.1149748) to (2.1149748 2.1149748 2.1149748) with tilt (0 0 0) triclinic box = (-2.1149748 -2.1149748 -2.1149748) to (2.1149748 2.1149748 2.1149748) with tilt (0 0 0) triclinic box = (-2.1149748 -2.1149748 -2.1149748) to (2.1149748 2.1149748 2.1149748) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30665588 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014386708 estimated relative force accuracy = 4.3325144e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9756726e-07 -6.4810567 -51923.378 -51923.378 -51923.378 -2.4691975e-11 -4.2850041e-10 2.1471799e-10 -149.45672 -51244.39 -51244.39 -51244.39 -2.4369085e-11 -4.2289703e-10 2.1191018e-10 Loop time of 7.32e-07 on 1 procs for 0 steps with 8 atoms 273.2% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.32e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4848 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4848 Ave neighs/atom = 606 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1155011 -2.1149748 -2.1149748) to (2.1155011 2.1149748 2.1149748) with tilt (0 0 0) triclinic box = (-2.1155011 -2.1155011 -2.1149748) to (2.1155011 2.1155011 2.1149748) with tilt (0 0 0) triclinic box = (-2.1155011 -2.1155011 -2.1155011) to (2.1155011 2.1155011 2.1155011) with tilt (0 0 0) triclinic box = (-2.1155011 -2.1155011 -2.1155011) to (2.1155011 2.1155011 2.1155011) with tilt (0 0 0) triclinic box = (-2.1155011 -2.1155011 -2.1155011) to (2.1155011 2.1155011 2.1155011) with tilt (0 0 0) triclinic box = (-2.1155011 -2.1155011 -2.1155011) to (2.1155011 2.1155011 2.1155011) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30664373 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014394042 estimated relative force accuracy = 4.334723e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.971831e-07 -6.4808266 -53040.158 -53040.158 -53040.158 3.9618747e-11 -1.3888866e-10 -8.2314392e-11 -149.45141 -52346.566 -52346.566 -52346.566 3.9100663e-11 -1.3707245e-10 -8.1237989e-11 Loop time of 7.41e-07 on 1 procs for 0 steps with 8 atoms 135.0% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4848 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4848 Ave neighs/atom = 606 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.1160275 -2.1155011 -2.1155011) to (2.1160275 2.1155011 2.1155011) with tilt (0 0 0) triclinic box = (-2.1160275 -2.1160275 -2.1155011) to (2.1160275 2.1160275 2.1155011) with tilt (0 0 0) triclinic box = (-2.1160275 -2.1160275 -2.1160275) to (2.1160275 2.1160275 2.1160275) with tilt (0 0 0) triclinic box = (-2.1160275 -2.1160275 -2.1160275) to (2.1160275 2.1160275 2.1160275) with tilt (0 0 0) triclinic box = (-2.1160275 -2.1160275 -2.1160275) to (2.1160275 2.1160275 2.1160275) with tilt (0 0 0) triclinic box = (-2.1160275 -2.1160275 -2.1160275) to (2.1160275 2.1160275 2.1160275) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30663158 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014401383 estimated relative force accuracy = 4.3369337e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.9256826e-07 -6.4805924 -54150.621 -54150.621 -54150.621 -6.0188617e-07 -6.0186311e-07 -6.0189622e-07 -149.44601 -53442.507 -53442.507 -53442.507 -5.9401547e-07 -5.939927e-07 -5.9402538e-07 Loop time of 6.91e-07 on 1 procs for 0 steps with 8 atoms 289.4% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 6.91e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4848 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4848 Ave neighs/atom = 606 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 4632.8772575748289455 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (-2.0949725 -2.1160275 -2.1160275) to (2.0949725 2.1160275 2.1160275) with tilt (0 0 0) triclinic box = (-2.0949725 -2.0949725 -2.1160275) to (2.0949725 2.0949725 2.1160275) with tilt (0 0 0) triclinic box = (-2.0949725 -2.0949725 -2.0949725) to (2.0949725 2.0949725 2.0949725) with tilt (0 0 0) triclinic box = (-2.0949725 -2.0949725 -2.0949725) to (2.0949725 2.0949725 2.0949725) with tilt (0 0 0) triclinic box = (-2.0949725 -2.0949725 -2.0949725) to (2.0949725 2.0949725 2.0949725) with tilt (0 0 0) triclinic box = (-2.0949725 -2.0949725 -2.0949725) to (2.0949725 2.0949725 2.0949725) with tilt (0 0 0) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30711913 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014113378 estimated relative force accuracy = 4.2502019e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 7.842 | 7.842 | 7.842 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -6.4859017 -4694.2629 -4694.2629 -4694.2629 -0.0016527592 -0.001652759 -0.0016527591 -149.56845 -4632.8773 -4632.8773 -4632.8773 -0.0016311465 -0.0016311463 -0.0016311464 8 0 -6.4859385 -839.07009 -839.07009 -839.07009 -0.0060087655 -0.0060087657 -0.0060087657 -149.5693 -828.0978 -828.0978 -828.0978 -0.0059301905 -0.0059301907 -0.0059301906 Loop time of 0.00794737 on 1 procs for 8 steps with 8 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -149.56844733919 -149.56929597277 -149.56929597277 Force two-norm initial, final = 8.6081986 1.5365082 Force max component initial, final = 4.9699458 0.88710343 Final line search alpha, max atom move = 2.75211e-08 2.4414063e-08 Iterations, force evaluations = 8 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022742 | 0.0022742 | 0.0022742 | 0.0 | 28.62 Bond | 4.286e-06 | 4.286e-06 | 4.286e-06 | 0.0 | 0.05 Kspace | 0.0019358 | 0.0019358 | 0.0019358 | 0.0 | 24.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002968 | 0.0002968 | 0.0002968 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.837e-06 | 3.837e-06 | 3.837e-06 | 0.0 | 0.05 Other | | 0.003433 | | | 43.19 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30715321 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014093752 estimated relative force accuracy = 4.2442915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 8 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 8 1.6505619e-07 -6.4859385 -839.08453 -839.08453 -839.08453 -0.0060088179 -0.0060088179 -0.0060088179 -149.5693 -828.11204 -828.11204 -828.11204 -0.0059302422 -0.0059302422 -0.0059302422 9 1.6503491e-07 -6.4859385 -839.08453 -839.08453 -839.08453 -0.0060088181 -0.006008818 -0.006008818 -149.5693 -828.11204 -828.11204 -828.11204 -0.0059302424 -0.0059302423 -0.0059302422 Loop time of 0.000660071 on 1 procs for 1 steps with 8 atoms 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -149.569296182054 -149.569296182054 -149.569296182054 Force two-norm initial, final = 1.2406976e-05 1.2403922e-05 Force max component initial, final = 3.8062861e-06 3.8057954e-06 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00031187 | 0.00031187 | 0.00031187 | 0.0 | 47.25 Bond | 9.52e-07 | 9.52e-07 | 9.52e-07 | 0.0 | 0.14 Kspace | 0.00027153 | 0.00027153 | 0.00027153 | 0.0 | 41.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.185e-05 | 4.185e-05 | 4.185e-05 | 0.0 | 6.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.387e-05 | | | 5.13 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (4.1870120385, 0.0, 0.0) Angstrom Relaxed b = (-9.58015173666996e-10, 4.1870120385, 0.0) Angstrom Relaxed c = (-9.58015058384876e-10, -9.58015103676601e-10, 4.1870120385) Angstrom Energy per atom = -6.48593849997718 eV/atom ====================================== 4.1870120385 4.1870120385 4.1870120385 -9.58015173666996e-10 -9.58015058384876e-10 -9.58015103676601e-10 -6.48593849997718 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30715321 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014093752 estimated relative force accuracy = 4.2442915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:00 sym.txt Found 1 input files LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0