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 = (-2.4075 -2.4075 -2.4075) to (2.4075 2.4075 2.4075) 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 = 0.003 seconds Changing box ... triclinic box = (-2.4075 -2.4075 -2.4075) to (2.4075 2.4075 2.4075) 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 = (-2.3954625 -2.4075 -2.4075) to (2.3954625 2.4075 2.4075) with tilt (0 0 0) triclinic box = (-2.3954625 -2.3954625 -2.4075) to (2.3954625 2.3954625 2.4075) with tilt (0 0 0) triclinic box = (-2.3954625 -2.3954625 -2.3954625) to (2.3954625 2.3954625 2.3954625) with tilt (0 0 0) triclinic box = (-2.3954625 -2.3954625 -2.3954625) to (2.3954625 2.3954625 2.3954625) with tilt (0 0 0) triclinic box = (-2.3954625 -2.3954625 -2.3954625) to (2.3954625 2.3954625 2.3954625) with tilt (0 0 0) triclinic box = (-2.3954625 -2.3954625 -2.3954625) to (2.3954625 2.3954625 2.3954625) 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) = 0.30038788 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00025988615 estimated relative force accuracy = 7.8263941e-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) = 6.648 | 6.648 | 6.648 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 3.0396277e-07 -7.5385212 -3312.1545 -3312.1545 -3312.1545 -0.0025909955 -0.0025909954 -0.0025909955 -173.84243 -3268.8423 -3268.8423 -3268.8423 -0.0025571137 -0.0025571137 -0.0025571137 Loop time of 1.913e-06 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 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 | | 1.913e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3960644 -2.3954625 -2.3954625) to (2.3960644 2.3954625 2.3954625) with tilt (0 0 0) triclinic box = (-2.3960644 -2.3960644 -2.3954625) to (2.3960644 2.3960644 2.3954625) with tilt (0 0 0) triclinic box = (-2.3960644 -2.3960644 -2.3960644) to (2.3960644 2.3960644 2.3960644) with tilt (0 0 0) triclinic box = (-2.3960644 -2.3960644 -2.3960644) to (2.3960644 2.3960644 2.3960644) with tilt (0 0 0) triclinic box = (-2.3960644 -2.3960644 -2.3960644) to (2.3960644 2.3960644 2.3960644) with tilt (0 0 0) triclinic box = (-2.3960644 -2.3960644 -2.3960644) to (2.3960644 2.3960644 2.3960644) 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) = 0.30561566 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016825241 estimated relative force accuracy = 5.0668712e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.0207745e-07 -7.5384961 -4321.1876 -4321.1876 -4321.1876 -0.002603244 -0.002603244 -0.0026032439 -173.84185 -4264.6806 -4264.6806 -4264.6806 -0.0025692021 -0.002569202 -0.002569202 Loop time of 4.7e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 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 | | 4.7e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3966663 -2.3960644 -2.3960644) to (2.3966663 2.3960644 2.3960644) with tilt (0 0 0) triclinic box = (-2.3966663 -2.3966663 -2.3960644) to (2.3966663 2.3966663 2.3960644) with tilt (0 0 0) triclinic box = (-2.3966663 -2.3966663 -2.3966663) to (2.3966663 2.3966663 2.3966663) with tilt (0 0 0) triclinic box = (-2.3966663 -2.3966663 -2.3966663) to (2.3966663 2.3966663 2.3966663) with tilt (0 0 0) triclinic box = (-2.3966663 -2.3966663 -2.3966663) to (2.3966663 2.3966663 2.3966663) with tilt (0 0 0) triclinic box = (-2.3966663 -2.3966663 -2.3966663) to (2.3966663 2.3966663 2.3966663) 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) = 0.30560483 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016833379 estimated relative force accuracy = 5.0693221e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.8249587e-07 -7.5384626 -5327.1308 -5327.1308 -5327.1308 -9.7070481e-11 3.2685688e-11 -7.270205e-11 -173.84108 -5257.4694 -5257.4694 -5257.4694 -9.5801116e-11 3.2258266e-11 -7.1751345e-11 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3972681 -2.3966663 -2.3966663) to (2.3972681 2.3966663 2.3966663) with tilt (0 0 0) triclinic box = (-2.3972681 -2.3972681 -2.3966663) to (2.3972681 2.3972681 2.3966663) with tilt (0 0 0) triclinic box = (-2.3972681 -2.3972681 -2.3972681) to (2.3972681 2.3972681 2.3972681) with tilt (0 0 0) triclinic box = (-2.3972681 -2.3972681 -2.3972681) to (2.3972681 2.3972681 2.3972681) with tilt (0 0 0) triclinic box = (-2.3972681 -2.3972681 -2.3972681) to (2.3972681 2.3972681 2.3972681) with tilt (0 0 0) triclinic box = (-2.3972681 -2.3972681 -2.3972681) to (2.3972681 2.3972681 2.3972681) 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) = 0.30035086 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0002603807 estimated relative force accuracy = 7.8412874e-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) = 6.648 | 6.648 | 6.648 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 2.8145067e-07 -7.5384288 -6331.8907 -6331.8907 -6331.8907 0.00088920527 0.00088920521 0.00088920525 -173.8403 -6249.0903 -6249.0903 -6249.0903 0.00087757737 0.00087757731 0.00087757735 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.39787 -2.3972681 -2.3972681) to (2.39787 2.3972681 2.3972681) with tilt (0 0 0) triclinic box = (-2.39787 -2.39787 -2.3972681) to (2.39787 2.39787 2.3972681) with tilt (0 0 0) triclinic box = (-2.39787 -2.39787 -2.39787) to (2.39787 2.39787 2.39787) with tilt (0 0 0) triclinic box = (-2.39787 -2.39787 -2.39787) to (2.39787 2.39787 2.39787) with tilt (0 0 0) triclinic box = (-2.39787 -2.39787 -2.39787) to (2.39787 2.39787 2.39787) with tilt (0 0 0) triclinic box = (-2.39787 -2.39787 -2.39787) to (2.39787 2.39787 2.39787) 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) = 0.30558317 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016849682 estimated relative force accuracy = 5.0742316e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.3087185e-07 -7.5383815 -7324.9802 -7324.9802 -7324.9802 -0.0027150102 -0.0027150102 -0.0027150102 -173.83921 -7229.1934 -7229.1934 -7229.1934 -0.0026795067 -0.0026795067 -0.0026795067 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3984719 -2.39787 -2.39787) to (2.3984719 2.39787 2.39787) with tilt (0 0 0) triclinic box = (-2.3984719 -2.3984719 -2.39787) to (2.3984719 2.3984719 2.39787) with tilt (0 0 0) triclinic box = (-2.3984719 -2.3984719 -2.3984719) to (2.3984719 2.3984719 2.3984719) with tilt (0 0 0) triclinic box = (-2.3984719 -2.3984719 -2.3984719) to (2.3984719 2.3984719 2.3984719) with tilt (0 0 0) triclinic box = (-2.3984719 -2.3984719 -2.3984719) to (2.3984719 2.3984719 2.3984719) with tilt (0 0 0) triclinic box = (-2.3984719 -2.3984719 -2.3984719) to (2.3984719 2.3984719 2.3984719) 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) = 0.30032619 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00026071097 estimated relative force accuracy = 7.8512334e-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) = 6.648 | 6.648 | 6.648 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 3.2432426e-07 -7.5383343 -8318.7807 -8318.7807 -8318.7807 -0.0018185343 -0.0018185342 -0.0018185344 -173.83812 -8209.9982 -8209.9982 -8209.9982 -0.0017947538 -0.0017947538 -0.0017947539 Loop time of 4.5e-07 on 1 procs for 0 steps with 8 atoms 222.2% 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 | | 4.5e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3990738 -2.3984719 -2.3984719) to (2.3990738 2.3984719 2.3984719) with tilt (0 0 0) triclinic box = (-2.3990738 -2.3990738 -2.3984719) to (2.3990738 2.3990738 2.3984719) with tilt (0 0 0) triclinic box = (-2.3990738 -2.3990738 -2.3990738) to (2.3990738 2.3990738 2.3990738) with tilt (0 0 0) triclinic box = (-2.3990738 -2.3990738 -2.3990738) to (2.3990738 2.3990738 2.3990738) with tilt (0 0 0) triclinic box = (-2.3990738 -2.3990738 -2.3990738) to (2.3990738 2.3990738 2.3990738) with tilt (0 0 0) triclinic box = (-2.3990738 -2.3990738 -2.3990738) to (2.3990738 2.3990738 2.3990738) 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) = 0.3055615 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016866018 estimated relative force accuracy = 5.0791512e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.2046021e-07 -7.5382728 -9300.8456 -9300.8456 -9300.8456 0.0023986371 0.0023986371 0.0023986371 -173.8367 -9179.221 -9179.221 -9179.221 0.0023672708 0.0023672708 0.0023672708 Loop time of 4.31e-07 on 1 procs for 0 steps with 8 atoms 232.0% 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 | | 4.31e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3996756 -2.3990738 -2.3990738) to (2.3996756 2.3990738 2.3990738) with tilt (0 0 0) triclinic box = (-2.3996756 -2.3996756 -2.3990738) to (2.3996756 2.3996756 2.3990738) with tilt (0 0 0) triclinic box = (-2.3996756 -2.3996756 -2.3996756) to (2.3996756 2.3996756 2.3996756) with tilt (0 0 0) triclinic box = (-2.3996756 -2.3996756 -2.3996756) to (2.3996756 2.3996756 2.3996756) with tilt (0 0 0) triclinic box = (-2.3996756 -2.3996756 -2.3996756) to (2.3996756 2.3996756 2.3996756) with tilt (0 0 0) triclinic box = (-2.3996756 -2.3996756 -2.3996756) to (2.3996756 2.3996756 2.3996756) 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) = 0.30555067 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016874199 estimated relative force accuracy = 5.0816149e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.2115267e-07 -7.5382113 -10281.768 -10281.768 -10281.768 0.0026404373 0.0026404372 0.0026404372 -173.83528 -10147.316 -10147.316 -10147.316 0.002605909 0.002605909 0.0026059089 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4002775 -2.3996756 -2.3996756) to (2.4002775 2.3996756 2.3996756) with tilt (0 0 0) triclinic box = (-2.4002775 -2.4002775 -2.3996756) to (2.4002775 2.4002775 2.3996756) with tilt (0 0 0) triclinic box = (-2.4002775 -2.4002775 -2.4002775) to (2.4002775 2.4002775 2.4002775) with tilt (0 0 0) triclinic box = (-2.4002775 -2.4002775 -2.4002775) to (2.4002775 2.4002775 2.4002775) with tilt (0 0 0) triclinic box = (-2.4002775 -2.4002775 -2.4002775) to (2.4002775 2.4002775 2.4002775) with tilt (0 0 0) triclinic box = (-2.4002775 -2.4002775 -2.4002775) to (2.4002775 2.4002775 2.4002775) 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) = 0.30553984 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016882388 estimated relative force accuracy = 5.084081e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.4403181e-07 -7.5380218 -11224.448 -11224.448 -11224.448 0.0001563585 0.00015635845 0.00015635843 -173.83091 -11077.669 -11077.669 -11077.669 0.00015431384 0.00015431379 0.00015431377 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4008794 -2.4002775 -2.4002775) to (2.4008794 2.4002775 2.4002775) with tilt (0 0 0) triclinic box = (-2.4008794 -2.4008794 -2.4002775) to (2.4008794 2.4008794 2.4002775) with tilt (0 0 0) triclinic box = (-2.4008794 -2.4008794 -2.4008794) to (2.4008794 2.4008794 2.4008794) with tilt (0 0 0) triclinic box = (-2.4008794 -2.4008794 -2.4008794) to (2.4008794 2.4008794 2.4008794) with tilt (0 0 0) triclinic box = (-2.4008794 -2.4008794 -2.4008794) to (2.4008794 2.4008794 2.4008794) with tilt (0 0 0) triclinic box = (-2.4008794 -2.4008794 -2.4008794) to (2.4008794 2.4008794 2.4008794) 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) = 0.305529 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016890586 estimated relative force accuracy = 5.0865498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 2.5212321e-07 -7.5379467 -12194.568 -12194.568 -12194.568 0.0030597511 0.0030597511 0.0030597511 -173.82918 -12035.103 -12035.103 -12035.103 0.0030197395 0.0030197395 0.0030197396 Loop time of 3.41e-07 on 1 procs for 0 steps with 8 atoms 293.3% 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 | | 3.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4014813 -2.4008794 -2.4008794) to (2.4014813 2.4008794 2.4008794) with tilt (0 0 0) triclinic box = (-2.4014813 -2.4014813 -2.4008794) to (2.4014813 2.4014813 2.4008794) with tilt (0 0 0) triclinic box = (-2.4014813 -2.4014813 -2.4014813) to (2.4014813 2.4014813 2.4014813) with tilt (0 0 0) triclinic box = (-2.4014813 -2.4014813 -2.4014813) to (2.4014813 2.4014813 2.4014813) with tilt (0 0 0) triclinic box = (-2.4014813 -2.4014813 -2.4014813) to (2.4014813 2.4014813 2.4014813) with tilt (0 0 0) triclinic box = (-2.4014813 -2.4014813 -2.4014813) to (2.4014813 2.4014813 2.4014813) 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) = 0.30551817 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016898792 estimated relative force accuracy = 5.089021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.3689629e-07 -7.5378649 -13159.818 -13159.818 -13159.818 -0.00016829902 -0.00016829897 -0.00016829909 -173.8273 -12987.731 -12987.731 -12987.731 -0.00016609822 -0.00016609817 -0.00016609829 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4020831 -2.4014813 -2.4014813) to (2.4020831 2.4014813 2.4014813) with tilt (0 0 0) triclinic box = (-2.4020831 -2.4020831 -2.4014813) to (2.4020831 2.4020831 2.4014813) with tilt (0 0 0) triclinic box = (-2.4020831 -2.4020831 -2.4020831) to (2.4020831 2.4020831 2.4020831) with tilt (0 0 0) triclinic box = (-2.4020831 -2.4020831 -2.4020831) to (2.4020831 2.4020831 2.4020831) with tilt (0 0 0) triclinic box = (-2.4020831 -2.4020831 -2.4020831) to (2.4020831 2.4020831 2.4020831) with tilt (0 0 0) triclinic box = (-2.4020831 -2.4020831 -2.4020831) to (2.4020831 2.4020831 2.4020831) 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) = 0.30550734 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016907007 estimated relative force accuracy = 5.0914948e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.2223325e-07 -7.5377749 -14119.839 -14119.839 -14119.839 -0.00059844465 -0.00059844461 -0.00059844456 -173.82522 -13935.197 -13935.197 -13935.197 -0.00059061895 -0.00059061891 -0.00059061886 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.402685 -2.4020831 -2.4020831) to (2.402685 2.4020831 2.4020831) with tilt (0 0 0) triclinic box = (-2.402685 -2.402685 -2.4020831) to (2.402685 2.402685 2.4020831) with tilt (0 0 0) triclinic box = (-2.402685 -2.402685 -2.402685) to (2.402685 2.402685 2.402685) with tilt (0 0 0) triclinic box = (-2.402685 -2.402685 -2.402685) to (2.402685 2.402685 2.402685) with tilt (0 0 0) triclinic box = (-2.402685 -2.402685 -2.402685) to (2.402685 2.402685 2.402685) with tilt (0 0 0) triclinic box = (-2.402685 -2.402685 -2.402685) to (2.402685 2.402685 2.402685) 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) = 0.30549651 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.0001691523 estimated relative force accuracy = 5.0939712e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 2.8139831e-07 -7.5376834 -15075.198 -15075.198 -15075.198 -0.0028638919 -0.0028638918 -0.0028638919 -173.82311 -14878.064 -14878.064 -14878.064 -0.0028264415 -0.0028264414 -0.0028264416 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4032869 -2.402685 -2.402685) to (2.4032869 2.402685 2.402685) with tilt (0 0 0) triclinic box = (-2.4032869 -2.4032869 -2.402685) to (2.4032869 2.4032869 2.402685) with tilt (0 0 0) triclinic box = (-2.4032869 -2.4032869 -2.4032869) to (2.4032869 2.4032869 2.4032869) with tilt (0 0 0) triclinic box = (-2.4032869 -2.4032869 -2.4032869) to (2.4032869 2.4032869 2.4032869) with tilt (0 0 0) triclinic box = (-2.4032869 -2.4032869 -2.4032869) to (2.4032869 2.4032869 2.4032869) with tilt (0 0 0) triclinic box = (-2.4032869 -2.4032869 -2.4032869) to (2.4032869 2.4032869 2.4032869) 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) = 0.30548567 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016923461 estimated relative force accuracy = 5.09645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.1757913e-07 -7.5375804 -16024.713 -16024.713 -16024.713 0.0017703236 0.0017703237 0.0017703236 -173.82073 -15815.163 -15815.163 -15815.163 0.0017471736 0.0017471737 0.0017471735 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4038888 -2.4032869 -2.4032869) to (2.4038888 2.4032869 2.4032869) with tilt (0 0 0) triclinic box = (-2.4038888 -2.4038888 -2.4032869) to (2.4038888 2.4038888 2.4032869) with tilt (0 0 0) triclinic box = (-2.4038888 -2.4038888 -2.4038888) to (2.4038888 2.4038888 2.4038888) with tilt (0 0 0) triclinic box = (-2.4038888 -2.4038888 -2.4038888) to (2.4038888 2.4038888 2.4038888) with tilt (0 0 0) triclinic box = (-2.4038888 -2.4038888 -2.4038888) to (2.4038888 2.4038888 2.4038888) with tilt (0 0 0) triclinic box = (-2.4038888 -2.4038888 -2.4038888) to (2.4038888 2.4038888 2.4038888) 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) = 0.30021523 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00026220284 estimated relative force accuracy = 7.8961606e-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) = 6.648 | 6.648 | 6.648 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 3.0201077e-07 -7.5374728 -16969.123 -16969.123 -16969.123 -0.0033620565 -0.0033620565 -0.0033620564 -173.81825 -16747.223 -16747.223 -16747.223 -0.0033180918 -0.0033180918 -0.0033180916 Loop time of 4.2e-07 on 1 procs for 0 steps with 8 atoms 238.1% 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 | | 4.2e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4044906 -2.4038888 -2.4038888) to (2.4044906 2.4038888 2.4038888) with tilt (0 0 0) triclinic box = (-2.4044906 -2.4044906 -2.4038888) to (2.4044906 2.4044906 2.4038888) with tilt (0 0 0) triclinic box = (-2.4044906 -2.4044906 -2.4044906) to (2.4044906 2.4044906 2.4044906) with tilt (0 0 0) triclinic box = (-2.4044906 -2.4044906 -2.4044906) to (2.4044906 2.4044906 2.4044906) with tilt (0 0 0) triclinic box = (-2.4044906 -2.4044906 -2.4044906) to (2.4044906 2.4044906 2.4044906) with tilt (0 0 0) triclinic box = (-2.4044906 -2.4044906 -2.4044906) to (2.4044906 2.4044906 2.4044906) 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) = 0.30546401 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016939949 estimated relative force accuracy = 5.1014154e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.5080985e-07 -7.5373603 -17909.963 -17909.963 -17909.963 0.00077314672 0.00077314677 0.00077314664 -173.81566 -17675.759 -17675.759 -17675.759 0.00076303648 0.00076303654 0.00076303641 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4050925 -2.4044906 -2.4044906) to (2.4050925 2.4044906 2.4044906) with tilt (0 0 0) triclinic box = (-2.4050925 -2.4050925 -2.4044906) to (2.4050925 2.4050925 2.4044906) with tilt (0 0 0) triclinic box = (-2.4050925 -2.4050925 -2.4050925) to (2.4050925 2.4050925 2.4050925) with tilt (0 0 0) triclinic box = (-2.4050925 -2.4050925 -2.4050925) to (2.4050925 2.4050925 2.4050925) with tilt (0 0 0) triclinic box = (-2.4050925 -2.4050925 -2.4050925) to (2.4050925 2.4050925 2.4050925) with tilt (0 0 0) triclinic box = (-2.4050925 -2.4050925 -2.4050925) to (2.4050925 2.4050925 2.4050925) 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) = 0.30545318 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016948206 estimated relative force accuracy = 5.1039019e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 2.9658255e-07 -7.5372397 -18844.364 -18844.364 -18844.364 -0.0032505796 -0.0032505796 -0.0032505797 -173.81288 -18597.941 -18597.941 -18597.941 -0.0032080727 -0.0032080727 -0.0032080727 Loop time of 4.31e-07 on 1 procs for 0 steps with 8 atoms 232.0% 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 | | 4.31e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4056944 -2.4050925 -2.4050925) to (2.4056944 2.4050925 2.4050925) with tilt (0 0 0) triclinic box = (-2.4056944 -2.4056944 -2.4050925) to (2.4056944 2.4056944 2.4050925) with tilt (0 0 0) triclinic box = (-2.4056944 -2.4056944 -2.4056944) to (2.4056944 2.4056944 2.4056944) with tilt (0 0 0) triclinic box = (-2.4056944 -2.4056944 -2.4056944) to (2.4056944 2.4056944 2.4056944) with tilt (0 0 0) triclinic box = (-2.4056944 -2.4056944 -2.4056944) to (2.4056944 2.4056944 2.4056944) with tilt (0 0 0) triclinic box = (-2.4056944 -2.4056944 -2.4056944) to (2.4056944 2.4056944 2.4056944) 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) = 0.30544234 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016956471 estimated relative force accuracy = 5.106391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.6191256e-07 -7.5371129 -19774.304 -19774.304 -19774.304 -7.4238005e-05 -7.4238133e-05 -7.4237995e-05 -173.80995 -19515.721 -19515.721 -19515.721 -7.3267214e-05 -7.3267341e-05 -7.3267205e-05 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4062963 -2.4056944 -2.4056944) to (2.4062963 2.4056944 2.4056944) with tilt (0 0 0) triclinic box = (-2.4062963 -2.4062963 -2.4056944) to (2.4062963 2.4062963 2.4056944) with tilt (0 0 0) triclinic box = (-2.4062963 -2.4062963 -2.4062963) to (2.4062963 2.4062963 2.4062963) with tilt (0 0 0) triclinic box = (-2.4062963 -2.4062963 -2.4062963) to (2.4062963 2.4062963 2.4062963) with tilt (0 0 0) triclinic box = (-2.4062963 -2.4062963 -2.4062963) to (2.4062963 2.4062963 2.4062963) with tilt (0 0 0) triclinic box = (-2.4062963 -2.4062963 -2.4062963) to (2.4062963 2.4062963 2.4062963) 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) = 0.30543151 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016964745 estimated relative force accuracy = 5.1088825e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 2.4943399e-07 -7.5369823 -20699.738 -20699.738 -20699.738 -0.0026137569 -0.0026137569 -0.002613757 -173.80694 -20429.053 -20429.053 -20429.053 -0.0025795775 -0.0025795775 -0.0025795776 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4068981 -2.4062963 -2.4062963) to (2.4068981 2.4062963 2.4062963) with tilt (0 0 0) triclinic box = (-2.4068981 -2.4068981 -2.4062963) to (2.4068981 2.4068981 2.4062963) with tilt (0 0 0) triclinic box = (-2.4068981 -2.4068981 -2.4068981) to (2.4068981 2.4068981 2.4068981) with tilt (0 0 0) triclinic box = (-2.4068981 -2.4068981 -2.4068981) to (2.4068981 2.4068981 2.4068981) with tilt (0 0 0) triclinic box = (-2.4068981 -2.4068981 -2.4068981) to (2.4068981 2.4068981 2.4068981) with tilt (0 0 0) triclinic box = (-2.4068981 -2.4068981 -2.4068981) to (2.4068981 2.4068981 2.4068981) 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) = 0.30542068 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016973027 estimated relative force accuracy = 5.1113767e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.0981859e-07 -7.5368418 -21619.577 -21619.577 -21619.577 0.001586742 0.0015867419 0.0015867419 -173.8037 -21336.864 -21336.864 -21336.864 0.0015659926 0.0015659925 0.0015659925 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4075 -2.4068981 -2.4068981) to (2.4075 2.4068981 2.4068981) with tilt (0 0 0) triclinic box = (-2.4075 -2.4075 -2.4068981) to (2.4075 2.4075 2.4068981) with tilt (0 0 0) triclinic box = (-2.4075 -2.4075 -2.4075) to (2.4075 2.4075 2.4075) with tilt (0 0 0) triclinic box = (-2.4075 -2.4075 -2.4075) to (2.4075 2.4075 2.4075) with tilt (0 0 0) triclinic box = (-2.4075 -2.4075 -2.4075) to (2.4075 2.4075 2.4075) with tilt (0 0 0) triclinic box = (-2.4075 -2.4075 -2.4075) to (2.4075 2.4075 2.4075) 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) = 0.30540985 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016981317 estimated relative force accuracy = 5.1138733e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.6005278e-07 -7.5367009 -22535.143 -22535.143 -22535.143 -7.9112704e-11 1.0958709e-11 -9.8521766e-11 -173.80045 -22240.457 -22240.457 -22240.457 -7.8078168e-11 1.0815405e-11 -9.7233423e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4081019 -2.4075 -2.4075) to (2.4081019 2.4075 2.4075) with tilt (0 0 0) triclinic box = (-2.4081019 -2.4081019 -2.4075) to (2.4081019 2.4081019 2.4075) with tilt (0 0 0) triclinic box = (-2.4081019 -2.4081019 -2.4081019) to (2.4081019 2.4081019 2.4081019) with tilt (0 0 0) triclinic box = (-2.4081019 -2.4081019 -2.4081019) to (2.4081019 2.4081019 2.4081019) with tilt (0 0 0) triclinic box = (-2.4081019 -2.4081019 -2.4081019) to (2.4081019 2.4081019 2.4081019) with tilt (0 0 0) triclinic box = (-2.4081019 -2.4081019 -2.4081019) to (2.4081019 2.4081019 2.4081019) 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) = 0.30539901 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016989616 estimated relative force accuracy = 5.1163725e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 2.9880787e-07 -7.5365481 -23445.186 -23445.186 -23445.186 0.0029322179 0.002932218 0.0029322178 -173.79693 -23138.6 -23138.6 -23138.6 0.0028938741 0.0028938741 0.002893874 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4087037 -2.4081019 -2.4081019) to (2.4087037 2.4081019 2.4081019) with tilt (0 0 0) triclinic box = (-2.4087037 -2.4087037 -2.4081019) to (2.4087037 2.4087037 2.4081019) with tilt (0 0 0) triclinic box = (-2.4087037 -2.4087037 -2.4087037) to (2.4087037 2.4087037 2.4087037) with tilt (0 0 0) triclinic box = (-2.4087037 -2.4087037 -2.4087037) to (2.4087037 2.4087037 2.4087037) with tilt (0 0 0) triclinic box = (-2.4087037 -2.4087037 -2.4087037) to (2.4087037 2.4087037 2.4087037) with tilt (0 0 0) triclinic box = (-2.4087037 -2.4087037 -2.4087037) to (2.4087037 2.4087037 2.4087037) 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) = 0.30538818 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016997924 estimated relative force accuracy = 5.1188742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 2.8399095e-07 -7.5363917 -24351.203 -24351.203 -24351.203 0.00035930449 0.00035930438 0.00035930443 -173.79332 -24032.769 -24032.769 -24032.769 0.00035460596 0.00035460585 0.0003546059 Loop time of 4.81e-07 on 1 procs for 0 steps with 8 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4093056 -2.4087037 -2.4087037) to (2.4093056 2.4087037 2.4087037) with tilt (0 0 0) triclinic box = (-2.4093056 -2.4093056 -2.4087037) to (2.4093056 2.4093056 2.4087037) with tilt (0 0 0) triclinic box = (-2.4093056 -2.4093056 -2.4093056) to (2.4093056 2.4093056 2.4093056) with tilt (0 0 0) triclinic box = (-2.4093056 -2.4093056 -2.4093056) to (2.4093056 2.4093056 2.4093056) with tilt (0 0 0) triclinic box = (-2.4093056 -2.4093056 -2.4093056) to (2.4093056 2.4093056 2.4093056) with tilt (0 0 0) triclinic box = (-2.4093056 -2.4093056 -2.4093056) to (2.4093056 2.4093056 2.4093056) 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) = 0.30537735 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00017006239 estimated relative force accuracy = 5.1213785e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.0482385e-07 -7.5362319 -25252.122 -25252.122 -25252.122 -0.002578558 -0.002578558 -0.002578558 -173.78964 -24921.907 -24921.907 -24921.907 -0.0025448389 -0.0025448389 -0.0025448389 Loop time of 4.31e-07 on 1 procs for 0 steps with 8 atoms 232.0% 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 | | 4.31e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4099075 -2.4093056 -2.4093056) to (2.4099075 2.4093056 2.4093056) with tilt (0 0 0) triclinic box = (-2.4099075 -2.4099075 -2.4093056) to (2.4099075 2.4099075 2.4093056) with tilt (0 0 0) triclinic box = (-2.4099075 -2.4099075 -2.4099075) to (2.4099075 2.4099075 2.4099075) with tilt (0 0 0) triclinic box = (-2.4099075 -2.4099075 -2.4099075) to (2.4099075 2.4099075 2.4099075) with tilt (0 0 0) triclinic box = (-2.4099075 -2.4099075 -2.4099075) to (2.4099075 2.4099075 2.4099075) with tilt (0 0 0) triclinic box = (-2.4099075 -2.4099075 -2.4099075) to (2.4099075 2.4099075 2.4099075) 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) = 0.30536652 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00017014563 estimated relative force accuracy = 5.1238852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.0369097e-07 -7.5360618 -26147.659 -26147.659 -26147.659 -0.0025790655 -0.0025790655 -0.0025790655 -173.78571 -25805.733 -25805.733 -25805.733 -0.0025453397 -0.0025453397 -0.0025453398 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4105094 -2.4099075 -2.4099075) to (2.4105094 2.4099075 2.4099075) with tilt (0 0 0) triclinic box = (-2.4105094 -2.4105094 -2.4099075) to (2.4105094 2.4105094 2.4099075) with tilt (0 0 0) triclinic box = (-2.4105094 -2.4105094 -2.4105094) to (2.4105094 2.4105094 2.4105094) with tilt (0 0 0) triclinic box = (-2.4105094 -2.4105094 -2.4105094) to (2.4105094 2.4105094 2.4105094) with tilt (0 0 0) triclinic box = (-2.4105094 -2.4105094 -2.4105094) to (2.4105094 2.4105094 2.4105094) with tilt (0 0 0) triclinic box = (-2.4105094 -2.4105094 -2.4105094) to (2.4105094 2.4105094 2.4105094) 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) = 0.30535568 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00017022896 estimated relative force accuracy = 5.1263945e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.0424183e-07 -7.5358884 -27039.222 -27039.222 -27039.222 0.00057901612 0.00057901609 0.00057901618 -173.78172 -26685.637 -26685.637 -26685.637 0.00057144448 0.00057144445 0.00057144454 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4111113 -2.4105094 -2.4105094) to (2.4111113 2.4105094 2.4105094) with tilt (0 0 0) triclinic box = (-2.4111113 -2.4111113 -2.4105094) to (2.4111113 2.4111113 2.4105094) with tilt (0 0 0) triclinic box = (-2.4111113 -2.4111113 -2.4111113) to (2.4111113 2.4111113 2.4111113) with tilt (0 0 0) triclinic box = (-2.4111113 -2.4111113 -2.4111113) to (2.4111113 2.4111113 2.4111113) with tilt (0 0 0) triclinic box = (-2.4111113 -2.4111113 -2.4111113) to (2.4111113 2.4111113 2.4111113) with tilt (0 0 0) triclinic box = (-2.4111113 -2.4111113 -2.4111113) to (2.4111113 2.4111113 2.4111113) 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) = 0.30534485 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00017031237 estimated relative force accuracy = 5.1289064e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.5072017e-07 -7.5357084 -27925.832 -27925.832 -27925.832 2.6107649e-06 2.6106905e-06 2.6106766e-06 -173.77757 -27560.653 -27560.653 -27560.653 2.5766246e-06 2.5765512e-06 2.5765375e-06 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4117131 -2.4111113 -2.4111113) to (2.4117131 2.4111113 2.4111113) with tilt (0 0 0) triclinic box = (-2.4117131 -2.4117131 -2.4111113) to (2.4117131 2.4117131 2.4111113) with tilt (0 0 0) triclinic box = (-2.4117131 -2.4117131 -2.4117131) to (2.4117131 2.4117131 2.4117131) with tilt (0 0 0) triclinic box = (-2.4117131 -2.4117131 -2.4117131) to (2.4117131 2.4117131 2.4117131) with tilt (0 0 0) triclinic box = (-2.4117131 -2.4117131 -2.4117131) to (2.4117131 2.4117131 2.4117131) with tilt (0 0 0) triclinic box = (-2.4117131 -2.4117131 -2.4117131) to (2.4117131 2.4117131 2.4117131) 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) = 0.30533402 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00017039586 estimated relative force accuracy = 5.1314208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 2.8271925e-07 -7.535522 -28807.218 -28807.218 -28807.218 0.0020399534 0.0020399534 0.0020399535 -173.77327 -28430.514 -28430.514 -28430.514 0.0020132775 0.0020132775 0.0020132775 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.412315 -2.4117131 -2.4117131) to (2.412315 2.4117131 2.4117131) with tilt (0 0 0) triclinic box = (-2.412315 -2.412315 -2.4117131) to (2.412315 2.412315 2.4117131) with tilt (0 0 0) triclinic box = (-2.412315 -2.412315 -2.412315) to (2.412315 2.412315 2.412315) with tilt (0 0 0) triclinic box = (-2.412315 -2.412315 -2.412315) to (2.412315 2.412315 2.412315) with tilt (0 0 0) triclinic box = (-2.412315 -2.412315 -2.412315) to (2.412315 2.412315 2.412315) with tilt (0 0 0) triclinic box = (-2.412315 -2.412315 -2.412315) to (2.412315 2.412315 2.412315) 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) = 0.30004285 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00026454185 estimated relative force accuracy = 7.9665991e-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) = 6.648 | 6.648 | 6.648 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 2.1026549e-07 -7.5353294 -29683.773 -29683.773 -29683.773 0.0011905458 0.0011905458 0.0011905459 -173.76883 -29295.606 -29295.606 -29295.606 0.0011749773 0.0011749773 0.0011749774 Loop time of 4.81e-07 on 1 procs for 0 steps with 8 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4129169 -2.412315 -2.412315) to (2.4129169 2.412315 2.412315) with tilt (0 0 0) triclinic box = (-2.4129169 -2.4129169 -2.412315) to (2.4129169 2.4129169 2.412315) with tilt (0 0 0) triclinic box = (-2.4129169 -2.4129169 -2.4129169) to (2.4129169 2.4129169 2.4129169) with tilt (0 0 0) triclinic box = (-2.4129169 -2.4129169 -2.4129169) to (2.4129169 2.4129169 2.4129169) with tilt (0 0 0) triclinic box = (-2.4129169 -2.4129169 -2.4129169) to (2.4129169 2.4129169 2.4129169) with tilt (0 0 0) triclinic box = (-2.4129169 -2.4129169 -2.4129169) to (2.4129169 2.4129169 2.4129169) 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) = 0.30531235 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.0001705631 estimated relative force accuracy = 5.1364571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.4927331e-07 -7.5351335 -30557.178 -30557.178 -30557.178 -5.4195878e-11 -1.8553448e-11 -7.4754234e-11 -173.76431 -30157.59 -30157.59 -30157.59 -5.3487173e-11 -1.831083e-11 -7.3776693e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4135188 -2.4129169 -2.4129169) to (2.4135188 2.4129169 2.4129169) with tilt (0 0 0) triclinic box = (-2.4135188 -2.4135188 -2.4129169) to (2.4135188 2.4135188 2.4129169) with tilt (0 0 0) triclinic box = (-2.4135188 -2.4135188 -2.4135188) to (2.4135188 2.4135188 2.4135188) with tilt (0 0 0) triclinic box = (-2.4135188 -2.4135188 -2.4135188) to (2.4135188 2.4135188 2.4135188) with tilt (0 0 0) triclinic box = (-2.4135188 -2.4135188 -2.4135188) to (2.4135188 2.4135188 2.4135188) with tilt (0 0 0) triclinic box = (-2.4135188 -2.4135188 -2.4135188) to (2.4135188 2.4135188 2.4135188) 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) = 0.30530152 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00017064685 estimated relative force accuracy = 5.1389791e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.481604e-07 -7.534928 -31424.394 -31424.394 -31424.394 -4.4056121e-11 -1.7366138e-11 -7.8198923e-11 -173.75957 -31013.465 -31013.465 -31013.465 -4.3480011e-11 -1.7139046e-11 -7.7176336e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 8 atoms 237.5% 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 | | 4.21e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4141206 -2.4135188 -2.4135188) to (2.4141206 2.4135188 2.4135188) with tilt (0 0 0) triclinic box = (-2.4141206 -2.4141206 -2.4135188) to (2.4141206 2.4141206 2.4135188) with tilt (0 0 0) triclinic box = (-2.4141206 -2.4141206 -2.4141206) to (2.4141206 2.4141206 2.4141206) with tilt (0 0 0) triclinic box = (-2.4141206 -2.4141206 -2.4141206) to (2.4141206 2.4141206 2.4141206) with tilt (0 0 0) triclinic box = (-2.4141206 -2.4141206 -2.4141206) to (2.4141206 2.4141206 2.4141206) with tilt (0 0 0) triclinic box = (-2.4141206 -2.4141206 -2.4141206) to (2.4141206 2.4141206 2.4141206) 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) = 0.30529069 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00017073068 estimated relative force accuracy = 5.1415036e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 2.4874505e-07 -7.5347228 -32287.908 -32287.908 -32287.908 -0.0043187394 -0.0043187395 -0.0043187394 -173.75484 -31865.688 -31865.688 -31865.688 -0.0042622644 -0.0042622644 -0.0042622644 Loop time of 4.4e-07 on 1 procs for 0 steps with 8 atoms 227.3% 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 | | 4.4e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4147225 -2.4141206 -2.4141206) to (2.4147225 2.4141206 2.4141206) with tilt (0 0 0) triclinic box = (-2.4147225 -2.4147225 -2.4141206) to (2.4147225 2.4147225 2.4141206) with tilt (0 0 0) triclinic box = (-2.4147225 -2.4147225 -2.4147225) to (2.4147225 2.4147225 2.4147225) with tilt (0 0 0) triclinic box = (-2.4147225 -2.4147225 -2.4147225) to (2.4147225 2.4147225 2.4147225) with tilt (0 0 0) triclinic box = (-2.4147225 -2.4147225 -2.4147225) to (2.4147225 2.4147225 2.4147225) with tilt (0 0 0) triclinic box = (-2.4147225 -2.4147225 -2.4147225) to (2.4147225 2.4147225 2.4147225) 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) = 0.30527985 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00017081459 estimated relative force accuracy = 5.1440306e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 2.1412126e-07 -7.5345042 -33146.034 -33146.034 -33146.034 -0.00087984966 -0.00087984974 -0.00087984966 -173.7498 -32712.592 -32712.592 -32712.592 -0.0008683441 -0.00086834418 -0.0008683441 Loop time of 4.81e-07 on 1 procs for 0 steps with 8 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4153244 -2.4147225 -2.4147225) to (2.4153244 2.4147225 2.4147225) with tilt (0 0 0) triclinic box = (-2.4153244 -2.4153244 -2.4147225) to (2.4153244 2.4153244 2.4147225) with tilt (0 0 0) triclinic box = (-2.4153244 -2.4153244 -2.4153244) to (2.4153244 2.4153244 2.4153244) with tilt (0 0 0) triclinic box = (-2.4153244 -2.4153244 -2.4153244) to (2.4153244 2.4153244 2.4153244) with tilt (0 0 0) triclinic box = (-2.4153244 -2.4153244 -2.4153244) to (2.4153244 2.4153244 2.4153244) with tilt (0 0 0) triclinic box = (-2.4153244 -2.4153244 -2.4153244) to (2.4153244 2.4153244 2.4153244) 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) = 0.30526902 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00017089859 estimated relative force accuracy = 5.1465602e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 2.9641087e-07 -7.5342841 -34000.249 -34000.249 -34000.249 0.0025938056 0.0025938057 0.0025938055 -173.74472 -33555.637 -33555.637 -33555.637 0.0025598871 0.0025598872 0.002559887 Loop time of 4.3e-07 on 1 procs for 0 steps with 8 atoms 232.6% 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 | | 4.3e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4159263 -2.4153244 -2.4153244) to (2.4159263 2.4153244 2.4153244) with tilt (0 0 0) triclinic box = (-2.4159263 -2.4159263 -2.4153244) to (2.4159263 2.4159263 2.4153244) with tilt (0 0 0) triclinic box = (-2.4159263 -2.4159263 -2.4159263) to (2.4159263 2.4159263 2.4159263) with tilt (0 0 0) triclinic box = (-2.4159263 -2.4159263 -2.4159263) to (2.4159263 2.4159263 2.4159263) with tilt (0 0 0) triclinic box = (-2.4159263 -2.4159263 -2.4159263) to (2.4159263 2.4159263 2.4159263) with tilt (0 0 0) triclinic box = (-2.4159263 -2.4159263 -2.4159263) to (2.4159263 2.4159263 2.4159263) 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) = 0.30525819 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00017098267 estimated relative force accuracy = 5.1490922e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 2.9673423e-07 -7.5340583 -34849.443 -34849.443 -34849.443 0.0025519763 0.0025519763 0.0025519762 -173.73951 -34393.726 -34393.726 -34393.726 0.0025186048 0.0025186047 0.0025186046 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4165281 -2.4159263 -2.4159263) to (2.4165281 2.4159263 2.4159263) with tilt (0 0 0) triclinic box = (-2.4165281 -2.4165281 -2.4159263) to (2.4165281 2.4165281 2.4159263) with tilt (0 0 0) triclinic box = (-2.4165281 -2.4165281 -2.4165281) to (2.4165281 2.4165281 2.4165281) with tilt (0 0 0) triclinic box = (-2.4165281 -2.4165281 -2.4165281) to (2.4165281 2.4165281 2.4165281) with tilt (0 0 0) triclinic box = (-2.4165281 -2.4165281 -2.4165281) to (2.4165281 2.4165281 2.4165281) with tilt (0 0 0) triclinic box = (-2.4165281 -2.4165281 -2.4165281) to (2.4165281 2.4165281 2.4165281) 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) = 0.30524736 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00017106683 estimated relative force accuracy = 5.1516268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 2.919771e-07 -7.5338258 -35693.988 -35693.988 -35693.988 0.00056499677 0.00056499673 0.00056499667 -173.73415 -35227.227 -35227.227 -35227.227 0.00055760846 0.00055760842 0.00055760836 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.41713 -2.4165281 -2.4165281) to (2.41713 2.4165281 2.4165281) with tilt (0 0 0) triclinic box = (-2.41713 -2.41713 -2.4165281) to (2.41713 2.41713 2.4165281) with tilt (0 0 0) triclinic box = (-2.41713 -2.41713 -2.41713) to (2.41713 2.41713 2.41713) with tilt (0 0 0) triclinic box = (-2.41713 -2.41713 -2.41713) to (2.41713 2.41713 2.41713) with tilt (0 0 0) triclinic box = (-2.41713 -2.41713 -2.41713) to (2.41713 2.41713 2.41713) with tilt (0 0 0) triclinic box = (-2.41713 -2.41713 -2.41713) to (2.41713 2.41713 2.41713) 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) = 0.30523652 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00017115108 estimated relative force accuracy = 5.154164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 2.9127519e-07 -7.5335892 -36534.604 -36534.604 -36534.604 -0.001711256 -0.0017112559 -0.001711256 -173.72869 -36056.851 -36056.851 -36056.851 -0.0016888783 -0.0016888783 -0.0016888783 Loop time of 4.4e-07 on 1 procs for 0 steps with 8 atoms 227.3% 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 | | 4.4e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4177319 -2.41713 -2.41713) to (2.4177319 2.41713 2.41713) with tilt (0 0 0) triclinic box = (-2.4177319 -2.4177319 -2.41713) to (2.4177319 2.4177319 2.41713) with tilt (0 0 0) triclinic box = (-2.4177319 -2.4177319 -2.4177319) to (2.4177319 2.4177319 2.4177319) with tilt (0 0 0) triclinic box = (-2.4177319 -2.4177319 -2.4177319) to (2.4177319 2.4177319 2.4177319) with tilt (0 0 0) triclinic box = (-2.4177319 -2.4177319 -2.4177319) to (2.4177319 2.4177319 2.4177319) with tilt (0 0 0) triclinic box = (-2.4177319 -2.4177319 -2.4177319) to (2.4177319 2.4177319 2.4177319) 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) = 0.29993218 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00026605725 estimated relative force accuracy = 8.0122351e-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) = 6.648 | 6.648 | 6.648 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 2.7656218e-07 -7.5333455 -37369.931 -37369.931 -37369.931 -0.0020426516 -0.0020426516 -0.0020426516 -173.72308 -36881.255 -36881.255 -36881.255 -0.0020159404 -0.0020159404 -0.0020159404 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4183337 -2.4177319 -2.4177319) to (2.4183337 2.4177319 2.4177319) with tilt (0 0 0) triclinic box = (-2.4183337 -2.4183337 -2.4177319) to (2.4183337 2.4183337 2.4177319) with tilt (0 0 0) triclinic box = (-2.4183337 -2.4183337 -2.4183337) to (2.4183337 2.4183337 2.4183337) with tilt (0 0 0) triclinic box = (-2.4183337 -2.4183337 -2.4183337) to (2.4183337 2.4183337 2.4183337) with tilt (0 0 0) triclinic box = (-2.4183337 -2.4183337 -2.4183337) to (2.4183337 2.4183337 2.4183337) with tilt (0 0 0) triclinic box = (-2.4183337 -2.4183337 -2.4183337) to (2.4183337 2.4183337 2.4183337) 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) = 0.30521486 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00017131983 estimated relative force accuracy = 5.1592458e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 2.8832312e-07 -7.5330961 -38201.333 -38201.333 -38201.333 0.00056186757 0.00056186745 0.00056186755 -173.71732 -37701.784 -37701.784 -37701.784 0.00055452018 0.00055452006 0.00055452016 Loop time of 4.6e-07 on 1 procs for 0 steps with 8 atoms 217.4% 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 | | 4.6e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4189356 -2.4183337 -2.4183337) to (2.4189356 2.4183337 2.4183337) with tilt (0 0 0) triclinic box = (-2.4189356 -2.4189356 -2.4183337) to (2.4189356 2.4189356 2.4183337) with tilt (0 0 0) triclinic box = (-2.4189356 -2.4189356 -2.4189356) to (2.4189356 2.4189356 2.4189356) with tilt (0 0 0) triclinic box = (-2.4189356 -2.4189356 -2.4189356) to (2.4189356 2.4189356 2.4189356) with tilt (0 0 0) triclinic box = (-2.4189356 -2.4189356 -2.4189356) to (2.4189356 2.4189356 2.4189356) with tilt (0 0 0) triclinic box = (-2.4189356 -2.4189356 -2.4189356) to (2.4189356 2.4189356 2.4189356) 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) = 0.29990761 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00026639526 estimated relative force accuracy = 8.022414e-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) = 6.648 | 6.648 | 6.648 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 2.5951358e-07 -7.5328425 -39028.028 -39028.028 -39028.028 -0.0026979432 -0.0026979433 -0.0026979431 -173.71148 -38517.669 -38517.669 -38517.669 -0.0026626629 -0.002662663 -0.0026626628 Loop time of 4.31e-07 on 1 procs for 0 steps with 8 atoms 232.0% 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 | | 4.31e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4195375 -2.4189356 -2.4189356) to (2.4195375 2.4189356 2.4189356) with tilt (0 0 0) triclinic box = (-2.4195375 -2.4195375 -2.4189356) to (2.4195375 2.4195375 2.4189356) with tilt (0 0 0) triclinic box = (-2.4195375 -2.4195375 -2.4195375) to (2.4195375 2.4195375 2.4195375) with tilt (0 0 0) triclinic box = (-2.4195375 -2.4195375 -2.4195375) to (2.4195375 2.4195375 2.4195375) with tilt (0 0 0) triclinic box = (-2.4195375 -2.4195375 -2.4195375) to (2.4195375 2.4195375 2.4195375) with tilt (0 0 0) triclinic box = (-2.4195375 -2.4195375 -2.4195375) to (2.4195375 2.4195375 2.4195375) 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) = 0.30519319 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00017148891 estimated relative force accuracy = 5.1643377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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) = 6.709 | 6.709 | 6.709 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 3.3076061e-07 -7.5325809 -39850.708 -39850.708 -39850.708 9.1591339e-05 9.1591318e-05 9.1591396e-05 -173.70544 -39329.591 -39329.591 -39329.591 9.0393623e-05 9.0393603e-05 9.039368e-05 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 3268.84233837116426 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (-2.3954625 -2.4195375 -2.4195375) to (2.3954625 2.4195375 2.4195375) with tilt (0 0 0) triclinic box = (-2.3954625 -2.3954625 -2.4195375) to (2.3954625 2.3954625 2.4195375) with tilt (0 0 0) triclinic box = (-2.3954625 -2.3954625 -2.3954625) to (2.3954625 2.3954625 2.3954625) with tilt (0 0 0) triclinic box = (-2.3954625 -2.3954625 -2.3954625) to (2.3954625 2.3954625 2.3954625) with tilt (0 0 0) triclinic box = (-2.3954625 -2.3954625 -2.3954625) to (2.3954625 2.3954625 2.3954625) with tilt (0 0 0) triclinic box = (-2.3954625 -2.3954625 -2.3954625) to (2.3954625 2.3954625 2.3954625) with tilt (0 0 0) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30038788 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00025988615 estimated relative force accuracy = 7.8263941e-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) = 7.773 | 7.773 | 7.773 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 -7.5385212 -3312.1545 -3312.1545 -3312.1545 -0.0025909955 -0.0025909954 -0.0025909955 -173.84243 -3268.8423 -3268.8423 -3268.8423 -0.0025571137 -0.0025571137 -0.0025571138 7 0 -7.5385523 -1270.0321 -1270.0321 -1270.0321 -0.0021000106 -0.0021000106 -0.0021000107 -173.84315 -1253.4242 -1253.4242 -1253.4242 -0.0020725493 -0.0020725493 -0.0020725495 Loop time of 0.00724991 on 1 procs for 7 steps with 8 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -173.842431078849 -173.843148196977 -173.843148196977 Force two-norm initial, final = 9.0800577 3.4782083 Force max component initial, final = 5.2423738 2.0081445 Final line search alpha, max atom move = 6.0787614e-09 1.2207031e-08 Iterations, force evaluations = 7 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0016313 | 0.0016313 | 0.0016313 | 0.0 | 22.50 Bond | 5.303e-06 | 5.303e-06 | 5.303e-06 | 0.0 | 0.07 Kspace | 0.0019898 | 0.0019898 | 0.0019898 | 0.0 | 27.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002037 | 0.0002037 | 0.0002037 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.057e-06 | 3.057e-06 | 3.057e-06 | 0.0 | 0.04 Other | | 0.003417 | | | 47.13 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 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) = 0.30564819 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016800856 estimated relative force accuracy = 5.0595279e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 7 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) = 6.709 | 6.709 | 6.709 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 7 3.2095353e-07 -7.5385492 -1266.7034 -1266.7034 -1266.7034 -0.0021371725 -0.0021371726 -0.0021371726 -173.84308 -1250.139 -1250.139 -1250.139 -0.0021092253 -0.0021092253 -0.0021092254 8 3.2086924e-07 -7.5385492 -1266.7034 -1266.7034 -1266.7034 -0.0021371725 -0.0021371725 -0.0021371725 -173.84308 -1250.139 -1250.139 -1250.139 -0.0021092253 -0.0021092253 -0.0021092253 Loop time of 0.00065518 on 1 procs for 1 steps with 8 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -173.84307633523 -173.84307633523 -173.84307633523 Force two-norm initial, final = 2.4592458e-05 2.4586169e-05 Force max component initial, final = 7.4013642e-06 7.3994205e-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 | 0.00018602 | 0.00018602 | 0.00018602 | 0.0 | 28.39 Bond | 8.52e-07 | 8.52e-07 | 8.52e-07 | 0.0 | 0.13 Kspace | 0.00041598 | 0.00041598 | 0.00041598 | 0.0 | 63.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.4015e-05 | 2.4015e-05 | 2.4015e-05 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.831e-05 | | | 4.32 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (-2.382286 -2.3942573 -2.3942573) to (2.382286 2.3942573 2.3942573) with tilt (4.2300752e-10 4.230075e-10 4.230075e-10) triclinic box = (-2.382286 -2.382286 -2.3942573) to (2.382286 2.382286 2.3942573) with tilt (4.2300752e-10 4.230075e-10 4.230075e-10) triclinic box = (-2.382286 -2.382286 -2.382286) to (2.382286 2.382286 2.382286) with tilt (4.2300752e-10 4.230075e-10 4.230075e-10) triclinic box = (-2.382286 -2.382286 -2.382286) to (2.382286 2.382286 2.382286) with tilt (4.2089249e-10 4.230075e-10 4.230075e-10) triclinic box = (-2.382286 -2.382286 -2.382286) to (2.382286 2.382286 2.382286) with tilt (4.2089249e-10 4.2089247e-10 4.230075e-10) triclinic box = (-2.382286 -2.382286 -2.382286) to (2.382286 2.382286 2.382286) with tilt (4.2089249e-10 4.2089247e-10 4.2089246e-10) 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) = 0.30346537 grid = 8 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00020314213 estimated relative force accuracy = 6.1175648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5508 648 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.686 | 6.686 | 6.686 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 3.6187026e-07 -7.5373637 20221.559 20221.559 20221.559 -0.0027752187 -0.0027752188 -0.0027752189 -173.81574 19957.127 19957.127 19957.127 -0.0027389279 -0.002738928 -0.0027389281 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3828846 -2.382286 -2.382286) to (2.3828846 2.382286 2.382286) with tilt (4.2089249e-10 4.2089247e-10 4.2089246e-10) triclinic box = (-2.3828846 -2.3828846 -2.382286) to (2.3828846 2.3828846 2.382286) with tilt (4.2089249e-10 4.2089247e-10 4.2089246e-10) triclinic box = (-2.3828846 -2.3828846 -2.3828846) to (2.3828846 2.3828846 2.3828846) with tilt (4.2089249e-10 4.2089247e-10 4.2089246e-10) triclinic box = (-2.3828846 -2.3828846 -2.3828846) to (2.3828846 2.3828846 2.3828846) with tilt (4.2099824e-10 4.2089247e-10 4.2089246e-10) triclinic box = (-2.3828846 -2.3828846 -2.3828846) to (2.3828846 2.3828846 2.3828846) with tilt (4.2099824e-10 4.2099822e-10 4.2089246e-10) triclinic box = (-2.3828846 -2.3828846 -2.3828846) to (2.3828846 2.3828846 2.3828846) with tilt (4.2099824e-10 4.2099822e-10 4.2099821e-10) 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) = 0.30585285 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016649147 estimated relative force accuracy = 5.0138413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 4.1333285e-07 -7.5374901 19094.327 19094.327 19094.327 -1.6137726e-05 -1.6137464e-05 -1.6137613e-05 -173.81865 18844.635 18844.635 18844.635 -1.5926697e-05 -1.5926439e-05 -1.5926586e-05 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3834831 -2.3828846 -2.3828846) to (2.3834831 2.3828846 2.3828846) with tilt (4.2099824e-10 4.2099822e-10 4.2099821e-10) triclinic box = (-2.3834831 -2.3834831 -2.3828846) to (2.3834831 2.3834831 2.3828846) with tilt (4.2099824e-10 4.2099822e-10 4.2099821e-10) triclinic box = (-2.3834831 -2.3834831 -2.3834831) to (2.3834831 2.3834831 2.3834831) with tilt (4.2099824e-10 4.2099822e-10 4.2099821e-10) triclinic box = (-2.3834831 -2.3834831 -2.3834831) to (2.3834831 2.3834831 2.3834831) with tilt (4.2110399e-10 4.2099822e-10 4.2099821e-10) triclinic box = (-2.3834831 -2.3834831 -2.3834831) to (2.3834831 2.3834831 2.3834831) with tilt (4.2110399e-10 4.2110397e-10 4.2099821e-10) triclinic box = (-2.3834831 -2.3834831 -2.3834831) to (2.3834831 2.3834831 2.3834831) with tilt (4.2110399e-10 4.2110397e-10 4.2110396e-10) 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) = 0.30584208 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016657057 estimated relative force accuracy = 5.0162231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.4417749e-07 -7.5376062 17972.595 17972.595 17972.595 0.00036076647 0.00036076677 0.00036076677 -173.82133 17737.572 17737.572 17737.572 0.00035604882 0.00035604912 0.00035604912 Loop time of 8.71e-07 on 1 procs for 0 steps with 8 atoms 114.8% 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 | | 8.71e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3840817 -2.3834831 -2.3834831) to (2.3840817 2.3834831 2.3834831) with tilt (4.2110399e-10 4.2110397e-10 4.2110396e-10) triclinic box = (-2.3840817 -2.3840817 -2.3834831) to (2.3840817 2.3840817 2.3834831) with tilt (4.2110399e-10 4.2110397e-10 4.2110396e-10) triclinic box = (-2.3840817 -2.3840817 -2.3840817) to (2.3840817 2.3840817 2.3840817) with tilt (4.2110399e-10 4.2110397e-10 4.2110396e-10) triclinic box = (-2.3840817 -2.3840817 -2.3840817) to (2.3840817 2.3840817 2.3840817) with tilt (4.2120974e-10 4.2110397e-10 4.2110396e-10) triclinic box = (-2.3840817 -2.3840817 -2.3840817) to (2.3840817 2.3840817 2.3840817) with tilt (4.2120974e-10 4.2120972e-10 4.2110396e-10) triclinic box = (-2.3840817 -2.3840817 -2.3840817) to (2.3840817 2.3840817 2.3840817) with tilt (4.2120974e-10 4.2120972e-10 4.2120972e-10) 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) = 0.30583131 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016664974 estimated relative force accuracy = 5.0186074e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 4.1054909e-07 -7.5377176 16855.868 16855.868 16855.868 -1.6277556e-05 -1.6277371e-05 -1.627752e-05 -173.8239 16635.449 16635.449 16635.449 -1.6064699e-05 -1.6064517e-05 -1.6064663e-05 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3846803 -2.3840817 -2.3840817) to (2.3846803 2.3840817 2.3840817) with tilt (4.2120974e-10 4.2120972e-10 4.2120972e-10) triclinic box = (-2.3846803 -2.3846803 -2.3840817) to (2.3846803 2.3846803 2.3840817) with tilt (4.2120974e-10 4.2120972e-10 4.2120972e-10) triclinic box = (-2.3846803 -2.3846803 -2.3846803) to (2.3846803 2.3846803 2.3846803) with tilt (4.2120974e-10 4.2120972e-10 4.2120972e-10) triclinic box = (-2.3846803 -2.3846803 -2.3846803) to (2.3846803 2.3846803 2.3846803) with tilt (4.2131549e-10 4.2120972e-10 4.2120972e-10) triclinic box = (-2.3846803 -2.3846803 -2.3846803) to (2.3846803 2.3846803 2.3846803) with tilt (4.2131549e-10 4.2131547e-10 4.2120972e-10) triclinic box = (-2.3846803 -2.3846803 -2.3846803) to (2.3846803 2.3846803 2.3846803) with tilt (4.2131549e-10 4.2131547e-10 4.2131547e-10) 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) = 0.30582054 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.000166729 estimated relative force accuracy = 5.0209943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.6175437e-07 -7.5378214 15744.686 15744.686 15744.686 0.0019392809 0.001939281 0.0019392811 -173.82629 15538.797 15538.797 15538.797 0.0019139215 0.0019139215 0.0019139217 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3852788 -2.3846803 -2.3846803) to (2.3852788 2.3846803 2.3846803) with tilt (4.2131549e-10 4.2131547e-10 4.2131547e-10) triclinic box = (-2.3852788 -2.3852788 -2.3846803) to (2.3852788 2.3852788 2.3846803) with tilt (4.2131549e-10 4.2131547e-10 4.2131547e-10) triclinic box = (-2.3852788 -2.3852788 -2.3852788) to (2.3852788 2.3852788 2.3852788) with tilt (4.2131549e-10 4.2131547e-10 4.2131547e-10) triclinic box = (-2.3852788 -2.3852788 -2.3852788) to (2.3852788 2.3852788 2.3852788) with tilt (4.2142125e-10 4.2131547e-10 4.2131547e-10) triclinic box = (-2.3852788 -2.3852788 -2.3852788) to (2.3852788 2.3852788 2.3852788) with tilt (4.2142125e-10 4.2142123e-10 4.2131547e-10) triclinic box = (-2.3852788 -2.3852788 -2.3852788) to (2.3852788 2.3852788 2.3852788) with tilt (4.2142125e-10 4.2142123e-10 4.2142122e-10) 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) = 0.30580977 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016680834 estimated relative force accuracy = 5.0233837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.0238834e-07 -7.5379187 14639.721 14639.721 14639.721 -0.0043444033 -0.0043444032 -0.0043444033 -173.82854 14448.282 14448.282 14448.282 -0.0042875927 -0.0042875926 -0.0042875927 Loop time of 4.6e-07 on 1 procs for 0 steps with 8 atoms 217.4% 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 | | 4.6e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3858774 -2.3852788 -2.3852788) to (2.3858774 2.3852788 2.3852788) with tilt (4.2142125e-10 4.2142123e-10 4.2142122e-10) triclinic box = (-2.3858774 -2.3858774 -2.3852788) to (2.3858774 2.3858774 2.3852788) with tilt (4.2142125e-10 4.2142123e-10 4.2142122e-10) triclinic box = (-2.3858774 -2.3858774 -2.3858774) to (2.3858774 2.3858774 2.3858774) with tilt (4.2142125e-10 4.2142123e-10 4.2142122e-10) triclinic box = (-2.3858774 -2.3858774 -2.3858774) to (2.3858774 2.3858774 2.3858774) with tilt (4.21527e-10 4.2142123e-10 4.2142122e-10) triclinic box = (-2.3858774 -2.3858774 -2.3858774) to (2.3858774 2.3858774 2.3858774) with tilt (4.21527e-10 4.2152698e-10 4.2142122e-10) triclinic box = (-2.3858774 -2.3858774 -2.3858774) to (2.3858774 2.3858774 2.3858774) with tilt (4.21527e-10 4.2152698e-10 4.2152697e-10) 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) = 0.30579899 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016688777 estimated relative force accuracy = 5.0257756e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.7497066e-07 -7.5380075 13540.739 13540.739 13540.739 -0.00014884665 -0.00014884666 -0.00014884651 -173.83058 13363.671 13363.671 13363.671 -0.00014690022 -0.00014690023 -0.00014690009 Loop time of 4.4e-07 on 1 procs for 0 steps with 8 atoms 227.3% 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 | | 4.4e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3864759 -2.3858774 -2.3858774) to (2.3864759 2.3858774 2.3858774) with tilt (4.21527e-10 4.2152698e-10 4.2152697e-10) triclinic box = (-2.3864759 -2.3864759 -2.3858774) to (2.3864759 2.3864759 2.3858774) with tilt (4.21527e-10 4.2152698e-10 4.2152697e-10) triclinic box = (-2.3864759 -2.3864759 -2.3864759) to (2.3864759 2.3864759 2.3864759) with tilt (4.21527e-10 4.2152698e-10 4.2152697e-10) triclinic box = (-2.3864759 -2.3864759 -2.3864759) to (2.3864759 2.3864759 2.3864759) with tilt (4.2163275e-10 4.2152698e-10 4.2152697e-10) triclinic box = (-2.3864759 -2.3864759 -2.3864759) to (2.3864759 2.3864759 2.3864759) with tilt (4.2163275e-10 4.2163273e-10 4.2152697e-10) triclinic box = (-2.3864759 -2.3864759 -2.3864759) to (2.3864759 2.3864759 2.3864759) with tilt (4.2163275e-10 4.2163273e-10 4.2163272e-10) 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) = 0.30578822 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016696728 estimated relative force accuracy = 5.02817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.5543355e-07 -7.5380932 12446.452 12446.452 12446.452 -0.0028083233 -0.0028083234 -0.0028083232 -173.83256 12283.693 12283.693 12283.693 -0.0027715996 -0.0027715997 -0.0027715995 Loop time of 4.71e-07 on 1 procs for 0 steps with 8 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3870745 -2.3864759 -2.3864759) to (2.3870745 2.3864759 2.3864759) with tilt (4.2163275e-10 4.2163273e-10 4.2163272e-10) triclinic box = (-2.3870745 -2.3870745 -2.3864759) to (2.3870745 2.3870745 2.3864759) with tilt (4.2163275e-10 4.2163273e-10 4.2163272e-10) triclinic box = (-2.3870745 -2.3870745 -2.3870745) to (2.3870745 2.3870745 2.3870745) with tilt (4.2163275e-10 4.2163273e-10 4.2163272e-10) triclinic box = (-2.3870745 -2.3870745 -2.3870745) to (2.3870745 2.3870745 2.3870745) with tilt (4.217385e-10 4.2163273e-10 4.2163272e-10) triclinic box = (-2.3870745 -2.3870745 -2.3870745) to (2.3870745 2.3870745 2.3870745) with tilt (4.217385e-10 4.2173848e-10 4.2163272e-10) triclinic box = (-2.3870745 -2.3870745 -2.3870745) to (2.3870745 2.3870745 2.3870745) with tilt (4.217385e-10 4.2173848e-10 4.2173848e-10) 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) = 0.30577745 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016704687 estimated relative force accuracy = 5.030567e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.5563438e-07 -7.5381668 11358.472 11358.472 11358.472 -0.0027621176 -0.0027621177 -0.0027621177 -173.83426 11209.94 11209.94 11209.94 -0.0027259982 -0.0027259983 -0.0027259982 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3876731 -2.3870745 -2.3870745) to (2.3876731 2.3870745 2.3870745) with tilt (4.217385e-10 4.2173848e-10 4.2173848e-10) triclinic box = (-2.3876731 -2.3876731 -2.3870745) to (2.3876731 2.3876731 2.3870745) with tilt (4.217385e-10 4.2173848e-10 4.2173848e-10) triclinic box = (-2.3876731 -2.3876731 -2.3876731) to (2.3876731 2.3876731 2.3876731) with tilt (4.217385e-10 4.2173848e-10 4.2173848e-10) triclinic box = (-2.3876731 -2.3876731 -2.3876731) to (2.3876731 2.3876731 2.3876731) with tilt (4.2184425e-10 4.2173848e-10 4.2173848e-10) triclinic box = (-2.3876731 -2.3876731 -2.3876731) to (2.3876731 2.3876731 2.3876731) with tilt (4.2184425e-10 4.2184423e-10 4.2173848e-10) triclinic box = (-2.3876731 -2.3876731 -2.3876731) to (2.3876731 2.3876731 2.3876731) with tilt (4.2184425e-10 4.2184423e-10 4.2184423e-10) 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) = 0.30576668 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016712655 estimated relative force accuracy = 5.0329665e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.359582e-07 -7.5382352 10276.552 10276.552 10276.552 0.0034474637 0.0034474638 0.0034474638 -173.83584 10142.168 10142.168 10142.168 0.0034023821 0.0034023822 0.0034023822 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3882716 -2.3876731 -2.3876731) to (2.3882716 2.3876731 2.3876731) with tilt (4.2184425e-10 4.2184423e-10 4.2184423e-10) triclinic box = (-2.3882716 -2.3882716 -2.3876731) to (2.3882716 2.3882716 2.3876731) with tilt (4.2184425e-10 4.2184423e-10 4.2184423e-10) triclinic box = (-2.3882716 -2.3882716 -2.3882716) to (2.3882716 2.3882716 2.3882716) with tilt (4.2184425e-10 4.2184423e-10 4.2184423e-10) triclinic box = (-2.3882716 -2.3882716 -2.3882716) to (2.3882716 2.3882716 2.3882716) with tilt (4.2195001e-10 4.2184423e-10 4.2184423e-10) triclinic box = (-2.3882716 -2.3882716 -2.3882716) to (2.3882716 2.3882716 2.3882716) with tilt (4.2195001e-10 4.2194999e-10 4.2184423e-10) triclinic box = (-2.3882716 -2.3882716 -2.3882716) to (2.3882716 2.3882716 2.3882716) with tilt (4.2195001e-10 4.2194999e-10 4.2194998e-10) 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) = 0.30575591 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016720632 estimated relative force accuracy = 5.0353686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.5148054e-07 -7.5383001 9199.271 9199.271 9199.271 0.0027570984 0.0027570986 0.0027570985 -173.83733 9078.9745 9078.9745 9078.9745 0.0027210446 0.0027210447 0.0027210447 Loop time of 4.21e-07 on 1 procs for 0 steps with 8 atoms 237.5% 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 | | 4.21e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3888702 -2.3882716 -2.3882716) to (2.3888702 2.3882716 2.3882716) with tilt (4.2195001e-10 4.2194999e-10 4.2194998e-10) triclinic box = (-2.3888702 -2.3888702 -2.3882716) to (2.3888702 2.3888702 2.3882716) with tilt (4.2195001e-10 4.2194999e-10 4.2194998e-10) triclinic box = (-2.3888702 -2.3888702 -2.3888702) to (2.3888702 2.3888702 2.3888702) with tilt (4.2195001e-10 4.2194999e-10 4.2194998e-10) triclinic box = (-2.3888702 -2.3888702 -2.3888702) to (2.3888702 2.3888702 2.3888702) with tilt (4.2205576e-10 4.2194999e-10 4.2194998e-10) triclinic box = (-2.3888702 -2.3888702 -2.3888702) to (2.3888702 2.3888702 2.3888702) with tilt (4.2205576e-10 4.2205574e-10 4.2194998e-10) triclinic box = (-2.3888702 -2.3888702 -2.3888702) to (2.3888702 2.3888702 2.3888702) with tilt (4.2205576e-10 4.2205574e-10 4.2205573e-10) 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) = 0.30574513 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016728616 estimated relative force accuracy = 5.0377731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.3908708e-07 -7.5383527 8128.2667 8128.2667 8128.2667 -0.0015401564 -0.0015401564 -0.0015401565 -173.83854 8021.9756 8021.9756 8021.9756 -0.0015200161 -0.0015200162 -0.0015200163 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3894688 -2.3888702 -2.3888702) to (2.3894688 2.3888702 2.3888702) with tilt (4.2205576e-10 4.2205574e-10 4.2205573e-10) triclinic box = (-2.3894688 -2.3894688 -2.3888702) to (2.3894688 2.3894688 2.3888702) with tilt (4.2205576e-10 4.2205574e-10 4.2205573e-10) triclinic box = (-2.3894688 -2.3894688 -2.3894688) to (2.3894688 2.3894688 2.3894688) with tilt (4.2205576e-10 4.2205574e-10 4.2205573e-10) triclinic box = (-2.3894688 -2.3894688 -2.3894688) to (2.3894688 2.3894688 2.3894688) with tilt (4.2216151e-10 4.2205574e-10 4.2205573e-10) triclinic box = (-2.3894688 -2.3894688 -2.3894688) to (2.3894688 2.3894688 2.3894688) with tilt (4.2216151e-10 4.2216149e-10 4.2205573e-10) triclinic box = (-2.3894688 -2.3894688 -2.3894688) to (2.3894688 2.3894688 2.3894688) with tilt (4.2216151e-10 4.2216149e-10 4.2216148e-10) 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) = 0.30573436 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016736609 estimated relative force accuracy = 5.0401802e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.0487777e-07 -7.5384034 7062.2194 7062.2194 7062.2194 0.0029494213 0.0029494214 0.0029494212 -173.83971 6969.8686 6969.8686 6969.8686 0.0029108525 0.0029108526 0.0029108524 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3900673 -2.3894688 -2.3894688) to (2.3900673 2.3894688 2.3894688) with tilt (4.2216151e-10 4.2216149e-10 4.2216148e-10) triclinic box = (-2.3900673 -2.3900673 -2.3894688) to (2.3900673 2.3900673 2.3894688) with tilt (4.2216151e-10 4.2216149e-10 4.2216148e-10) triclinic box = (-2.3900673 -2.3900673 -2.3900673) to (2.3900673 2.3900673 2.3900673) with tilt (4.2216151e-10 4.2216149e-10 4.2216148e-10) triclinic box = (-2.3900673 -2.3900673 -2.3900673) to (2.3900673 2.3900673 2.3900673) with tilt (4.2226726e-10 4.2216149e-10 4.2216148e-10) triclinic box = (-2.3900673 -2.3900673 -2.3900673) to (2.3900673 2.3900673 2.3900673) with tilt (4.2226726e-10 4.2226724e-10 4.2216148e-10) triclinic box = (-2.3900673 -2.3900673 -2.3900673) to (2.3900673 2.3900673 2.3900673) with tilt (4.2226726e-10 4.2226724e-10 4.2226724e-10) 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) = 0.30572359 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016744611 estimated relative force accuracy = 5.0425898e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.44132e-07 -7.5384443 6002.3077 6002.3077 6002.3077 0.001829924 0.0018299238 0.0018299238 -173.84066 5923.8171 5923.8171 5923.8171 0.0018059945 0.0018059943 0.0018059943 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3906659 -2.3900673 -2.3900673) to (2.3906659 2.3900673 2.3900673) with tilt (4.2226726e-10 4.2226724e-10 4.2226724e-10) triclinic box = (-2.3906659 -2.3906659 -2.3900673) to (2.3906659 2.3906659 2.3900673) with tilt (4.2226726e-10 4.2226724e-10 4.2226724e-10) triclinic box = (-2.3906659 -2.3906659 -2.3906659) to (2.3906659 2.3906659 2.3906659) with tilt (4.2226726e-10 4.2226724e-10 4.2226724e-10) triclinic box = (-2.3906659 -2.3906659 -2.3906659) to (2.3906659 2.3906659 2.3906659) with tilt (4.2237301e-10 4.2226724e-10 4.2226724e-10) triclinic box = (-2.3906659 -2.3906659 -2.3906659) to (2.3906659 2.3906659 2.3906659) with tilt (4.2237301e-10 4.2237299e-10 4.2226724e-10) triclinic box = (-2.3906659 -2.3906659 -2.3906659) to (2.3906659 2.3906659 2.3906659) with tilt (4.2237301e-10 4.2237299e-10 4.2237299e-10) 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) = 0.30571282 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016752621 estimated relative force accuracy = 5.045002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.8330136e-07 -7.5384791 4947.6782 4947.6782 4947.6782 -0.00076727199 -0.00076727207 -0.00076727201 -173.84146 4882.9787 4882.9787 4882.9787 -0.00075723858 -0.00075723865 -0.0007572386 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3912645 -2.3906659 -2.3906659) to (2.3912645 2.3906659 2.3906659) with tilt (4.2237301e-10 4.2237299e-10 4.2237299e-10) triclinic box = (-2.3912645 -2.3912645 -2.3906659) to (2.3912645 2.3912645 2.3906659) with tilt (4.2237301e-10 4.2237299e-10 4.2237299e-10) triclinic box = (-2.3912645 -2.3912645 -2.3912645) to (2.3912645 2.3912645 2.3912645) with tilt (4.2237301e-10 4.2237299e-10 4.2237299e-10) triclinic box = (-2.3912645 -2.3912645 -2.3912645) to (2.3912645 2.3912645 2.3912645) with tilt (4.2247876e-10 4.2237299e-10 4.2237299e-10) triclinic box = (-2.3912645 -2.3912645 -2.3912645) to (2.3912645 2.3912645 2.3912645) with tilt (4.2247876e-10 4.2247875e-10 4.2237299e-10) triclinic box = (-2.3912645 -2.3912645 -2.3912645) to (2.3912645 2.3912645 2.3912645) with tilt (4.2247876e-10 4.2247875e-10 4.2247874e-10) 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) = 0.30570205 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016760639 estimated relative force accuracy = 5.0474167e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.2760462e-07 -7.5385081 3897.8843 3897.8843 3897.8843 -0.0034052175 -0.0034052179 -0.0034052178 -173.84213 3846.9127 3846.9127 3846.9127 -0.0033606884 -0.0033606887 -0.0033606887 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.391863 -2.3912645 -2.3912645) to (2.391863 2.3912645 2.3912645) with tilt (4.2247876e-10 4.2247875e-10 4.2247874e-10) triclinic box = (-2.391863 -2.391863 -2.3912645) to (2.391863 2.391863 2.3912645) with tilt (4.2247876e-10 4.2247875e-10 4.2247874e-10) triclinic box = (-2.391863 -2.391863 -2.391863) to (2.391863 2.391863 2.391863) with tilt (4.2247876e-10 4.2247875e-10 4.2247874e-10) triclinic box = (-2.391863 -2.391863 -2.391863) to (2.391863 2.391863 2.391863) with tilt (4.2258452e-10 4.2247875e-10 4.2247874e-10) triclinic box = (-2.391863 -2.391863 -2.391863) to (2.391863 2.391863 2.391863) with tilt (4.2258452e-10 4.225845e-10 4.2247874e-10) triclinic box = (-2.391863 -2.391863 -2.391863) to (2.391863 2.391863 2.391863) with tilt (4.2258452e-10 4.225845e-10 4.2258449e-10) 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) = 0.30569127 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016768666 estimated relative force accuracy = 5.0498338e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.4078463e-07 -7.538529 2854.5072 2854.5072 2854.5072 0.0018094764 0.0018094766 0.0018094765 -173.84261 2817.1795 2817.1795 2817.1795 0.0017858144 0.0017858145 0.0017858145 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3924616 -2.391863 -2.391863) to (2.3924616 2.391863 2.391863) with tilt (4.2258452e-10 4.225845e-10 4.2258449e-10) triclinic box = (-2.3924616 -2.3924616 -2.391863) to (2.3924616 2.3924616 2.391863) with tilt (4.2258452e-10 4.225845e-10 4.2258449e-10) triclinic box = (-2.3924616 -2.3924616 -2.3924616) to (2.3924616 2.3924616 2.3924616) with tilt (4.2258452e-10 4.225845e-10 4.2258449e-10) triclinic box = (-2.3924616 -2.3924616 -2.3924616) to (2.3924616 2.3924616 2.3924616) with tilt (4.2269027e-10 4.225845e-10 4.2258449e-10) triclinic box = (-2.3924616 -2.3924616 -2.3924616) to (2.3924616 2.3924616 2.3924616) with tilt (4.2269027e-10 4.2269025e-10 4.2258449e-10) triclinic box = (-2.3924616 -2.3924616 -2.3924616) to (2.3924616 2.3924616 2.3924616) with tilt (4.2269027e-10 4.2269025e-10 4.2269024e-10) 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) = 0.3056805 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016776701 estimated relative force accuracy = 5.0522536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.3451768e-07 -7.5385438 1816.2066 1816.2066 1816.2066 -0.0024479792 -0.0024479793 -0.0024479791 -173.84295 1792.4566 1792.4566 1792.4566 -0.0024159677 -0.0024159677 -0.0024159675 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3930602 -2.3924616 -2.3924616) to (2.3930602 2.3924616 2.3924616) with tilt (4.2269027e-10 4.2269025e-10 4.2269024e-10) triclinic box = (-2.3930602 -2.3930602 -2.3924616) to (2.3930602 2.3930602 2.3924616) with tilt (4.2269027e-10 4.2269025e-10 4.2269024e-10) triclinic box = (-2.3930602 -2.3930602 -2.3930602) to (2.3930602 2.3930602 2.3930602) with tilt (4.2269027e-10 4.2269025e-10 4.2269024e-10) triclinic box = (-2.3930602 -2.3930602 -2.3930602) to (2.3930602 2.3930602 2.3930602) with tilt (4.2279602e-10 4.2269025e-10 4.2269024e-10) triclinic box = (-2.3930602 -2.3930602 -2.3930602) to (2.3930602 2.3930602 2.3930602) with tilt (4.2279602e-10 4.22796e-10 4.2269024e-10) triclinic box = (-2.3930602 -2.3930602 -2.3930602) to (2.3930602 2.3930602 2.3930602) with tilt (4.2279602e-10 4.22796e-10 4.2279599e-10) 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) = 0.30566973 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016784744 estimated relative force accuracy = 5.0546758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 2.8033868e-07 -7.5385544 782.78781 782.78781 782.78781 -0.0042636561 -0.0042636559 -0.0042636559 -173.8432 772.5515 772.5515 772.5515 -0.0042079014 -0.0042079012 -0.0042079012 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3936587 -2.3930602 -2.3930602) to (2.3936587 2.3930602 2.3930602) with tilt (4.2279602e-10 4.22796e-10 4.2279599e-10) triclinic box = (-2.3936587 -2.3936587 -2.3930602) to (2.3936587 2.3936587 2.3930602) with tilt (4.2279602e-10 4.22796e-10 4.2279599e-10) triclinic box = (-2.3936587 -2.3936587 -2.3936587) to (2.3936587 2.3936587 2.3936587) with tilt (4.2279602e-10 4.22796e-10 4.2279599e-10) triclinic box = (-2.3936587 -2.3936587 -2.3936587) to (2.3936587 2.3936587 2.3936587) with tilt (4.2290177e-10 4.22796e-10 4.2279599e-10) triclinic box = (-2.3936587 -2.3936587 -2.3936587) to (2.3936587 2.3936587 2.3936587) with tilt (4.2290177e-10 4.2290175e-10 4.2279599e-10) triclinic box = (-2.3936587 -2.3936587 -2.3936587) to (2.3936587 2.3936587 2.3936587) with tilt (4.2290177e-10 4.2290175e-10 4.2290175e-10) 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) = 0.30565896 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016792796 estimated relative force accuracy = 5.0571006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.3972579e-07 -7.5385524 -244.44305 -244.44305 -244.44305 0.0027246374 0.0027246375 0.0027246376 -173.84315 -241.24654 -241.24654 -241.24654 0.002689008 0.0026890081 0.0026890082 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3942573 -2.3936587 -2.3936587) to (2.3942573 2.3936587 2.3936587) with tilt (4.2290177e-10 4.2290175e-10 4.2290175e-10) triclinic box = (-2.3942573 -2.3942573 -2.3936587) to (2.3942573 2.3942573 2.3936587) with tilt (4.2290177e-10 4.2290175e-10 4.2290175e-10) triclinic box = (-2.3942573 -2.3942573 -2.3942573) to (2.3942573 2.3942573 2.3942573) with tilt (4.2290177e-10 4.2290175e-10 4.2290175e-10) triclinic box = (-2.3942573 -2.3942573 -2.3942573) to (2.3942573 2.3942573 2.3942573) with tilt (4.2300752e-10 4.2290175e-10 4.2290175e-10) triclinic box = (-2.3942573 -2.3942573 -2.3942573) to (2.3942573 2.3942573 2.3942573) with tilt (4.2300752e-10 4.230075e-10 4.2290175e-10) triclinic box = (-2.3942573 -2.3942573 -2.3942573) to (2.3942573 2.3942573 2.3942573) with tilt (4.2300752e-10 4.230075e-10 4.230075e-10) 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) = 0.30564819 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016800856 estimated relative force accuracy = 5.0595279e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.2086923e-07 -7.5385492 -1266.7034 -1266.7034 -1266.7034 -0.0021371725 -0.0021371725 -0.0021371725 -173.84308 -1250.139 -1250.139 -1250.139 -0.0021092253 -0.0021092253 -0.0021092253 Loop time of 5.01e-07 on 1 procs for 0 steps with 8 atoms 199.6% 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 | | 5.01e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3948558 -2.3942573 -2.3942573) to (2.3948558 2.3942573 2.3942573) with tilt (4.2300752e-10 4.230075e-10 4.230075e-10) triclinic box = (-2.3948558 -2.3948558 -2.3942573) to (2.3948558 2.3948558 2.3942573) with tilt (4.2300752e-10 4.230075e-10 4.230075e-10) triclinic box = (-2.3948558 -2.3948558 -2.3948558) to (2.3948558 2.3948558 2.3948558) with tilt (4.2300752e-10 4.230075e-10 4.230075e-10) triclinic box = (-2.3948558 -2.3948558 -2.3948558) to (2.3948558 2.3948558 2.3948558) with tilt (4.2311328e-10 4.230075e-10 4.230075e-10) triclinic box = (-2.3948558 -2.3948558 -2.3948558) to (2.3948558 2.3948558 2.3948558) with tilt (4.2311328e-10 4.2311326e-10 4.230075e-10) triclinic box = (-2.3948558 -2.3948558 -2.3948558) to (2.3948558 2.3948558 2.3948558) with tilt (4.2311328e-10 4.2311326e-10 4.2311325e-10) 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) = 0.30563741 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016808924 estimated relative force accuracy = 5.0619577e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.3717455e-07 -7.5385386 -2283.6881 -2283.6881 -2283.6881 0.002713675 0.0027136749 0.0027136749 -173.84283 -2253.8249 -2253.8249 -2253.8249 0.002678189 0.0026781889 0.0026781889 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3954544 -2.3948558 -2.3948558) to (2.3954544 2.3948558 2.3948558) with tilt (4.2311328e-10 4.2311326e-10 4.2311325e-10) triclinic box = (-2.3954544 -2.3954544 -2.3948558) to (2.3954544 2.3954544 2.3948558) with tilt (4.2311328e-10 4.2311326e-10 4.2311325e-10) triclinic box = (-2.3954544 -2.3954544 -2.3954544) to (2.3954544 2.3954544 2.3954544) with tilt (4.2311328e-10 4.2311326e-10 4.2311325e-10) triclinic box = (-2.3954544 -2.3954544 -2.3954544) to (2.3954544 2.3954544 2.3954544) with tilt (4.2321903e-10 4.2311326e-10 4.2311325e-10) triclinic box = (-2.3954544 -2.3954544 -2.3954544) to (2.3954544 2.3954544 2.3954544) with tilt (4.2321903e-10 4.2321901e-10 4.2311325e-10) triclinic box = (-2.3954544 -2.3954544 -2.3954544) to (2.3954544 2.3954544 2.3954544) with tilt (4.2321903e-10 4.2321901e-10 4.23219e-10) 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) = 0.30562664 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016817001 estimated relative force accuracy = 5.06439e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.3371392e-07 -7.5385179 -3295.1524 -3295.1524 -3295.1524 0.0027102162 0.0027102163 0.0027102162 -173.84235 -3252.0625 -3252.0625 -3252.0625 0.0026747754 0.0026747755 0.0026747754 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.396053 -2.3954544 -2.3954544) to (2.396053 2.3954544 2.3954544) with tilt (4.2321903e-10 4.2321901e-10 4.23219e-10) triclinic box = (-2.396053 -2.396053 -2.3954544) to (2.396053 2.396053 2.3954544) with tilt (4.2321903e-10 4.2321901e-10 4.23219e-10) triclinic box = (-2.396053 -2.396053 -2.396053) to (2.396053 2.396053 2.396053) with tilt (4.2321903e-10 4.2321901e-10 4.23219e-10) triclinic box = (-2.396053 -2.396053 -2.396053) to (2.396053 2.396053 2.396053) with tilt (4.2332478e-10 4.2321901e-10 4.23219e-10) triclinic box = (-2.396053 -2.396053 -2.396053) to (2.396053 2.396053 2.396053) with tilt (4.2332478e-10 4.2332476e-10 4.23219e-10) triclinic box = (-2.396053 -2.396053 -2.396053) to (2.396053 2.396053 2.396053) with tilt (4.2332478e-10 4.2332476e-10 4.2332475e-10) 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) = 0.30561587 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016825087 estimated relative force accuracy = 5.0668249e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.8382755e-07 -7.5384964 -4302.0395 -4302.0395 -4302.0395 -1.758508e-05 -1.7585241e-05 -1.7585245e-05 -173.84186 -4245.7829 -4245.7829 -4245.7829 -1.7355124e-05 -1.7355284e-05 -1.7355287e-05 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3966515 -2.396053 -2.396053) to (2.3966515 2.396053 2.396053) with tilt (4.2332478e-10 4.2332476e-10 4.2332475e-10) triclinic box = (-2.3966515 -2.3966515 -2.396053) to (2.3966515 2.3966515 2.396053) with tilt (4.2332478e-10 4.2332476e-10 4.2332475e-10) triclinic box = (-2.3966515 -2.3966515 -2.3966515) to (2.3966515 2.3966515 2.3966515) with tilt (4.2332478e-10 4.2332476e-10 4.2332475e-10) triclinic box = (-2.3966515 -2.3966515 -2.3966515) to (2.3966515 2.3966515 2.3966515) with tilt (4.2343053e-10 4.2332476e-10 4.2332475e-10) triclinic box = (-2.3966515 -2.3966515 -2.3966515) to (2.3966515 2.3966515 2.3966515) with tilt (4.2343053e-10 4.2343051e-10 4.2332475e-10) triclinic box = (-2.3966515 -2.3966515 -2.3966515) to (2.3966515 2.3966515 2.3966515) with tilt (4.2343053e-10 4.2343051e-10 4.2343051e-10) 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) = 0.3056051 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.0001683318 estimated relative force accuracy = 5.0692622e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 2.9316482e-07 -7.5384632 -5302.5861 -5302.5861 -5302.5861 0.0030738369 0.0030738369 0.0030738368 -173.84109 -5233.2456 -5233.2456 -5233.2456 0.0030336411 0.0030336411 0.0030336411 Loop time of 4.71e-07 on 1 procs for 0 steps with 8 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3972501 -2.3966515 -2.3966515) to (2.3972501 2.3966515 2.3966515) with tilt (4.2343053e-10 4.2343051e-10 4.2343051e-10) triclinic box = (-2.3972501 -2.3972501 -2.3966515) to (2.3972501 2.3972501 2.3966515) with tilt (4.2343053e-10 4.2343051e-10 4.2343051e-10) triclinic box = (-2.3972501 -2.3972501 -2.3972501) to (2.3972501 2.3972501 2.3972501) with tilt (4.2343053e-10 4.2343051e-10 4.2343051e-10) triclinic box = (-2.3972501 -2.3972501 -2.3972501) to (2.3972501 2.3972501 2.3972501) with tilt (4.2353628e-10 4.2343051e-10 4.2343051e-10) triclinic box = (-2.3972501 -2.3972501 -2.3972501) to (2.3972501 2.3972501 2.3972501) with tilt (4.2353628e-10 4.2353626e-10 4.2343051e-10) triclinic box = (-2.3972501 -2.3972501 -2.3972501) to (2.3972501 2.3972501 2.3972501) with tilt (4.2353628e-10 4.2353626e-10 4.2353626e-10) 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) = 0.30317473 grid = 8 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00020603762 estimated relative force accuracy = 6.2047616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5508 648 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.686 | 6.686 | 6.686 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 3.3297153e-07 -7.5384284 -6300.1148 -6300.1148 -6300.1148 -0.00064651055 -0.00064651071 -0.00064651063 -173.84029 -6217.7299 -6217.7299 -6217.7299 -0.00063805631 -0.00063805646 -0.00063805638 Loop time of 4.31e-07 on 1 procs for 0 steps with 8 atoms 232.0% 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 | | 4.31e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3978487 -2.3972501 -2.3972501) to (2.3978487 2.3972501 2.3972501) with tilt (4.2353628e-10 4.2353626e-10 4.2353626e-10) triclinic box = (-2.3978487 -2.3978487 -2.3972501) to (2.3978487 2.3978487 2.3972501) with tilt (4.2353628e-10 4.2353626e-10 4.2353626e-10) triclinic box = (-2.3978487 -2.3978487 -2.3978487) to (2.3978487 2.3978487 2.3978487) with tilt (4.2353628e-10 4.2353626e-10 4.2353626e-10) triclinic box = (-2.3978487 -2.3978487 -2.3978487) to (2.3978487 2.3978487 2.3978487) with tilt (4.2364204e-10 4.2353626e-10 4.2353626e-10) triclinic box = (-2.3978487 -2.3978487 -2.3978487) to (2.3978487 2.3978487 2.3978487) with tilt (4.2364204e-10 4.2364202e-10 4.2353626e-10) triclinic box = (-2.3978487 -2.3978487 -2.3978487) to (2.3978487 2.3978487 2.3978487) with tilt (4.2364204e-10 4.2364202e-10 4.2364201e-10) 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) = 0.30558355 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016849393 estimated relative force accuracy = 5.0741445e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 2.6506954e-07 -7.5383829 -7289.734 -7289.734 -7289.734 0.0026554092 0.0026554092 0.0026554092 -173.83924 -7194.408 -7194.408 -7194.408 0.0026206851 0.0026206851 0.0026206852 Loop time of 4.6e-07 on 1 procs for 0 steps with 8 atoms 217.4% 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 | | 4.6e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3984472 -2.3978487 -2.3978487) to (2.3984472 2.3978487 2.3978487) with tilt (4.2364204e-10 4.2364202e-10 4.2364201e-10) triclinic box = (-2.3984472 -2.3984472 -2.3978487) to (2.3984472 2.3984472 2.3978487) with tilt (4.2364204e-10 4.2364202e-10 4.2364201e-10) triclinic box = (-2.3984472 -2.3984472 -2.3984472) to (2.3984472 2.3984472 2.3984472) with tilt (4.2364204e-10 4.2364202e-10 4.2364201e-10) triclinic box = (-2.3984472 -2.3984472 -2.3984472) to (2.3984472 2.3984472 2.3984472) with tilt (4.2374779e-10 4.2364202e-10 4.2364201e-10) triclinic box = (-2.3984472 -2.3984472 -2.3984472) to (2.3984472 2.3984472 2.3984472) with tilt (4.2374779e-10 4.2374777e-10 4.2364201e-10) triclinic box = (-2.3984472 -2.3984472 -2.3984472) to (2.3984472 2.3984472 2.3984472) with tilt (4.2374779e-10 4.2374777e-10 4.2374776e-10) 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) = 0.30557278 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016857511 estimated relative force accuracy = 5.0765894e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.6436464e-07 -7.5383334 -8275.1407 -8275.1407 -8275.1407 0.00099464218 0.00099464215 0.00099464222 -173.8381 -8166.9289 -8166.9289 -8166.9289 0.00098163551 0.00098163548 0.00098163555 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3990458 -2.3984472 -2.3984472) to (2.3990458 2.3984472 2.3984472) with tilt (4.2374779e-10 4.2374777e-10 4.2374776e-10) triclinic box = (-2.3990458 -2.3990458 -2.3984472) to (2.3990458 2.3990458 2.3984472) with tilt (4.2374779e-10 4.2374777e-10 4.2374776e-10) triclinic box = (-2.3990458 -2.3990458 -2.3990458) to (2.3990458 2.3990458 2.3990458) with tilt (4.2374779e-10 4.2374777e-10 4.2374776e-10) triclinic box = (-2.3990458 -2.3990458 -2.3990458) to (2.3990458 2.3990458 2.3990458) with tilt (4.2385354e-10 4.2374777e-10 4.2374776e-10) triclinic box = (-2.3990458 -2.3990458 -2.3990458) to (2.3990458 2.3990458 2.3990458) with tilt (4.2385354e-10 4.2385352e-10 4.2374776e-10) triclinic box = (-2.3990458 -2.3990458 -2.3990458) to (2.3990458 2.3990458 2.3990458) with tilt (4.2385354e-10 4.2385352e-10 4.2385351e-10) 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) = 0.305562 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016865638 estimated relative force accuracy = 5.0790369e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.7744012e-07 -7.538276 -9255.2476 -9255.2476 -9255.2476 -1.7887147e-05 -1.7887196e-05 -1.7887245e-05 -173.83678 -9134.2192 -9134.2192 -9134.2192 -1.7653242e-05 -1.765329e-05 -1.7653338e-05 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.3996444 -2.3990458 -2.3990458) to (2.3996444 2.3990458 2.3990458) with tilt (4.2385354e-10 4.2385352e-10 4.2385351e-10) triclinic box = (-2.3996444 -2.3996444 -2.3990458) to (2.3996444 2.3996444 2.3990458) with tilt (4.2385354e-10 4.2385352e-10 4.2385351e-10) triclinic box = (-2.3996444 -2.3996444 -2.3996444) to (2.3996444 2.3996444 2.3996444) with tilt (4.2385354e-10 4.2385352e-10 4.2385351e-10) triclinic box = (-2.3996444 -2.3996444 -2.3996444) to (2.3996444 2.3996444 2.3996444) with tilt (4.2395929e-10 4.2385352e-10 4.2385351e-10) triclinic box = (-2.3996444 -2.3996444 -2.3996444) to (2.3996444 2.3996444 2.3996444) with tilt (4.2395929e-10 4.2395927e-10 4.2385351e-10) triclinic box = (-2.3996444 -2.3996444 -2.3996444) to (2.3996444 2.3996444 2.3996444) with tilt (4.2395929e-10 4.2395927e-10 4.2395927e-10) 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) = 0.30555123 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016873774 estimated relative force accuracy = 5.0814868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.7617629e-07 -7.5382151 -10231.002 -10231.002 -10231.002 -1.7946798e-05 -1.7946542e-05 -1.79466e-05 -173.83537 -10097.214 -10097.214 -10097.214 -1.7712112e-05 -1.771186e-05 -1.7711917e-05 Loop time of 4.21e-07 on 1 procs for 0 steps with 8 atoms 237.5% 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 | | 4.21e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4002429 -2.3996444 -2.3996444) to (2.4002429 2.3996444 2.3996444) with tilt (4.2395929e-10 4.2395927e-10 4.2395927e-10) triclinic box = (-2.4002429 -2.4002429 -2.3996444) to (2.4002429 2.4002429 2.3996444) with tilt (4.2395929e-10 4.2395927e-10 4.2395927e-10) triclinic box = (-2.4002429 -2.4002429 -2.4002429) to (2.4002429 2.4002429 2.4002429) with tilt (4.2395929e-10 4.2395927e-10 4.2395927e-10) triclinic box = (-2.4002429 -2.4002429 -2.4002429) to (2.4002429 2.4002429 2.4002429) with tilt (4.2406504e-10 4.2395927e-10 4.2395927e-10) triclinic box = (-2.4002429 -2.4002429 -2.4002429) to (2.4002429 2.4002429 2.4002429) with tilt (4.2406504e-10 4.2406502e-10 4.2395927e-10) triclinic box = (-2.4002429 -2.4002429 -2.4002429) to (2.4002429 2.4002429 2.4002429) with tilt (4.2406504e-10 4.2406502e-10 4.2406502e-10) 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) = 0.30554046 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016881917 estimated relative force accuracy = 5.0839393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.7164005e-07 -7.5380261 -11168.623 -11168.623 -11168.623 -6.9453689e-05 -6.9453556e-05 -6.9453629e-05 -173.83101 -11022.573 -11022.573 -11022.573 -6.8545462e-05 -6.854533e-05 -6.8545402e-05 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4008415 -2.4002429 -2.4002429) to (2.4008415 2.4002429 2.4002429) with tilt (4.2406504e-10 4.2406502e-10 4.2406502e-10) triclinic box = (-2.4008415 -2.4008415 -2.4002429) to (2.4008415 2.4008415 2.4002429) with tilt (4.2406504e-10 4.2406502e-10 4.2406502e-10) triclinic box = (-2.4008415 -2.4008415 -2.4008415) to (2.4008415 2.4008415 2.4008415) with tilt (4.2406504e-10 4.2406502e-10 4.2406502e-10) triclinic box = (-2.4008415 -2.4008415 -2.4008415) to (2.4008415 2.4008415 2.4008415) with tilt (4.241708e-10 4.2406502e-10 4.2406502e-10) triclinic box = (-2.4008415 -2.4008415 -2.4008415) to (2.4008415 2.4008415 2.4008415) with tilt (4.241708e-10 4.2417078e-10 4.2406502e-10) triclinic box = (-2.4008415 -2.4008415 -2.4008415) to (2.4008415 2.4008415 2.4008415) with tilt (4.241708e-10 4.2417078e-10 4.2417077e-10) 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) = 0.30552969 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.0001689007 estimated relative force accuracy = 5.0863943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.2469395e-07 -7.5379517 -12133.623 -12133.623 -12133.623 -0.002711673 -0.0027116731 -0.0027116731 -173.8293 -11974.955 -11974.955 -11974.955 -0.0026762132 -0.0026762133 -0.0026762133 Loop time of 4.81e-07 on 1 procs for 0 steps with 8 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4014401 -2.4008415 -2.4008415) to (2.4014401 2.4008415 2.4008415) with tilt (4.241708e-10 4.2417078e-10 4.2417077e-10) triclinic box = (-2.4014401 -2.4014401 -2.4008415) to (2.4014401 2.4014401 2.4008415) with tilt (4.241708e-10 4.2417078e-10 4.2417077e-10) triclinic box = (-2.4014401 -2.4014401 -2.4014401) to (2.4014401 2.4014401 2.4014401) with tilt (4.241708e-10 4.2417078e-10 4.2417077e-10) triclinic box = (-2.4014401 -2.4014401 -2.4014401) to (2.4014401 2.4014401 2.4014401) with tilt (4.2427655e-10 4.2417078e-10 4.2417077e-10) triclinic box = (-2.4014401 -2.4014401 -2.4014401) to (2.4014401 2.4014401 2.4014401) with tilt (4.2427655e-10 4.2427653e-10 4.2417077e-10) triclinic box = (-2.4014401 -2.4014401 -2.4014401) to (2.4014401 2.4014401 2.4014401) with tilt (4.2427655e-10 4.2427653e-10 4.2427652e-10) 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) = 0.30551891 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.0001689823 estimated relative force accuracy = 5.0888518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.7241215e-07 -7.537871 -13093.961 -13093.961 -13093.961 -1.812283e-05 -1.8122752e-05 -1.8122782e-05 -173.82744 -12922.735 -12922.735 -12922.735 -1.7885843e-05 -1.7885766e-05 -1.7885795e-05 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4020386 -2.4014401 -2.4014401) to (2.4020386 2.4014401 2.4014401) with tilt (4.2427655e-10 4.2427653e-10 4.2427652e-10) triclinic box = (-2.4020386 -2.4020386 -2.4014401) to (2.4020386 2.4020386 2.4014401) with tilt (4.2427655e-10 4.2427653e-10 4.2427652e-10) triclinic box = (-2.4020386 -2.4020386 -2.4020386) to (2.4020386 2.4020386 2.4020386) with tilt (4.2427655e-10 4.2427653e-10 4.2427652e-10) triclinic box = (-2.4020386 -2.4020386 -2.4020386) to (2.4020386 2.4020386 2.4020386) with tilt (4.243823e-10 4.2427653e-10 4.2427652e-10) triclinic box = (-2.4020386 -2.4020386 -2.4020386) to (2.4020386 2.4020386 2.4020386) with tilt (4.243823e-10 4.2438228e-10 4.2427652e-10) triclinic box = (-2.4020386 -2.4020386 -2.4020386) to (2.4020386 2.4020386 2.4020386) with tilt (4.243823e-10 4.2438228e-10 4.2438227e-10) 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) = 0.30550814 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016906399 estimated relative force accuracy = 5.0913118e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.197629e-07 -7.5377818 -14049.01 -14049.01 -14049.01 -0.0023946131 -0.0023946131 -0.002394613 -173.82538 -13865.295 -13865.295 -13865.295 -0.0023632994 -0.0023632993 -0.0023632993 Loop time of 4.21e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 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 | | 4.21e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4026372 -2.4020386 -2.4020386) to (2.4026372 2.4020386 2.4020386) with tilt (4.243823e-10 4.2438228e-10 4.2438227e-10) triclinic box = (-2.4026372 -2.4026372 -2.4020386) to (2.4026372 2.4026372 2.4020386) with tilt (4.243823e-10 4.2438228e-10 4.2438227e-10) triclinic box = (-2.4026372 -2.4026372 -2.4026372) to (2.4026372 2.4026372 2.4026372) with tilt (4.243823e-10 4.2438228e-10 4.2438227e-10) triclinic box = (-2.4026372 -2.4026372 -2.4026372) to (2.4026372 2.4026372 2.4026372) with tilt (4.2448805e-10 4.2438228e-10 4.2438227e-10) triclinic box = (-2.4026372 -2.4026372 -2.4026372) to (2.4026372 2.4026372 2.4026372) with tilt (4.2448805e-10 4.2448803e-10 4.2438227e-10) triclinic box = (-2.4026372 -2.4026372 -2.4026372) to (2.4026372 2.4026372 2.4026372) with tilt (4.2448805e-10 4.2448803e-10 4.2448802e-10) 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) = 0.30549737 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016914576 estimated relative force accuracy = 5.0937743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.0681415e-07 -7.5376906 -14999.467 -14999.467 -14999.467 0.0020554193 0.0020554193 0.0020554194 -173.82328 -14803.323 -14803.323 -14803.323 0.0020285411 0.0020285412 0.0020285412 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4032357 -2.4026372 -2.4026372) to (2.4032357 2.4026372 2.4026372) with tilt (4.2448805e-10 4.2448803e-10 4.2448802e-10) triclinic box = (-2.4032357 -2.4032357 -2.4026372) to (2.4032357 2.4032357 2.4026372) with tilt (4.2448805e-10 4.2448803e-10 4.2448802e-10) triclinic box = (-2.4032357 -2.4032357 -2.4032357) to (2.4032357 2.4032357 2.4032357) with tilt (4.2448805e-10 4.2448803e-10 4.2448802e-10) triclinic box = (-2.4032357 -2.4032357 -2.4032357) to (2.4032357 2.4032357 2.4032357) with tilt (4.245938e-10 4.2448803e-10 4.2448802e-10) triclinic box = (-2.4032357 -2.4032357 -2.4032357) to (2.4032357 2.4032357 2.4032357) with tilt (4.245938e-10 4.2459378e-10 4.2448802e-10) triclinic box = (-2.4032357 -2.4032357 -2.4032357) to (2.4032357 2.4032357 2.4032357) with tilt (4.245938e-10 4.2459378e-10 4.2459378e-10) 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) = 0.30548659 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016922762 estimated relative force accuracy = 5.0962394e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.1829252e-07 -7.5375894 -15944.234 -15944.234 -15944.234 -0.002614611 -0.0026146112 -0.0026146111 -173.82094 -15735.735 -15735.735 -15735.735 -0.0025804205 -0.0025804206 -0.0025804205 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4038343 -2.4032357 -2.4032357) to (2.4038343 2.4032357 2.4032357) with tilt (4.245938e-10 4.2459378e-10 4.2459378e-10) triclinic box = (-2.4038343 -2.4038343 -2.4032357) to (2.4038343 2.4038343 2.4032357) with tilt (4.245938e-10 4.2459378e-10 4.2459378e-10) triclinic box = (-2.4038343 -2.4038343 -2.4038343) to (2.4038343 2.4038343 2.4038343) with tilt (4.245938e-10 4.2459378e-10 4.2459378e-10) triclinic box = (-2.4038343 -2.4038343 -2.4038343) to (2.4038343 2.4038343 2.4038343) with tilt (4.2469955e-10 4.2459378e-10 4.2459378e-10) triclinic box = (-2.4038343 -2.4038343 -2.4038343) to (2.4038343 2.4038343 2.4038343) with tilt (4.2469955e-10 4.2469953e-10 4.2459378e-10) triclinic box = (-2.4038343 -2.4038343 -2.4038343) to (2.4038343 2.4038343 2.4038343) with tilt (4.2469955e-10 4.2469953e-10 4.2469953e-10) 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) = 0.30547582 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016930955 estimated relative force accuracy = 5.0987069e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 3.6745519e-07 -7.5374831 -16884.294 -16884.294 -16884.294 -1.8351432e-05 -1.8351536e-05 -1.8351462e-05 -173.81849 -16663.503 -16663.503 -16663.503 -1.8111455e-05 -1.8111558e-05 -1.8111485e-05 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4044329 -2.4038343 -2.4038343) to (2.4044329 2.4038343 2.4038343) with tilt (4.2469955e-10 4.2469953e-10 4.2469953e-10) triclinic box = (-2.4044329 -2.4044329 -2.4038343) to (2.4044329 2.4044329 2.4038343) with tilt (4.2469955e-10 4.2469953e-10 4.2469953e-10) triclinic box = (-2.4044329 -2.4044329 -2.4044329) to (2.4044329 2.4044329 2.4044329) with tilt (4.2469955e-10 4.2469953e-10 4.2469953e-10) triclinic box = (-2.4044329 -2.4044329 -2.4044329) to (2.4044329 2.4044329 2.4044329) with tilt (4.2480531e-10 4.2469953e-10 4.2469953e-10) triclinic box = (-2.4044329 -2.4044329 -2.4044329) to (2.4044329 2.4044329 2.4044329) with tilt (4.2480531e-10 4.2480529e-10 4.2469953e-10) triclinic box = (-2.4044329 -2.4044329 -2.4044329) to (2.4044329 2.4044329 2.4044329) with tilt (4.2480531e-10 4.2480529e-10 4.2480528e-10) 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) = 0.30546505 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016939158 estimated relative force accuracy = 5.101177e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 2.6818248e-07 -7.5373717 -17820.084 -17820.084 -17820.084 -0.00080345819 -0.00080345831 -0.00080345824 -173.81592 -17587.056 -17587.056 -17587.056 -0.00079295158 -0.0007929517 -0.00079295163 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4050314 -2.4044329 -2.4044329) to (2.4050314 2.4044329 2.4044329) with tilt (4.2480531e-10 4.2480529e-10 4.2480528e-10) triclinic box = (-2.4050314 -2.4050314 -2.4044329) to (2.4050314 2.4050314 2.4044329) with tilt (4.2480531e-10 4.2480529e-10 4.2480528e-10) triclinic box = (-2.4050314 -2.4050314 -2.4050314) to (2.4050314 2.4050314 2.4050314) with tilt (4.2480531e-10 4.2480529e-10 4.2480528e-10) triclinic box = (-2.4050314 -2.4050314 -2.4050314) to (2.4050314 2.4050314 2.4050314) with tilt (4.2491106e-10 4.2480529e-10 4.2480528e-10) triclinic box = (-2.4050314 -2.4050314 -2.4050314) to (2.4050314 2.4050314 2.4050314) with tilt (4.2491106e-10 4.2491104e-10 4.2480528e-10) triclinic box = (-2.4050314 -2.4050314 -2.4050314) to (2.4050314 2.4050314 2.4050314) with tilt (4.2491106e-10 4.2491104e-10 4.2491103e-10) 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) = 0.30302373 grid = 8 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00020756732 estimated relative force accuracy = 6.2508283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5508 648 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.686 | 6.686 | 6.686 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 2.9786455e-07 -7.537252 -18749.585 -18749.585 -18749.585 -0.0032918235 -0.0032918233 -0.0032918234 -173.81316 -18504.402 -18504.402 -18504.402 -0.0032487772 -0.0032487771 -0.0032487771 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.40563 -2.4050314 -2.4050314) to (2.40563 2.4050314 2.4050314) with tilt (4.2491106e-10 4.2491104e-10 4.2491103e-10) triclinic box = (-2.40563 -2.40563 -2.4050314) to (2.40563 2.40563 2.4050314) with tilt (4.2491106e-10 4.2491104e-10 4.2491103e-10) triclinic box = (-2.40563 -2.40563 -2.40563) to (2.40563 2.40563 2.40563) with tilt (4.2491106e-10 4.2491104e-10 4.2491103e-10) triclinic box = (-2.40563 -2.40563 -2.40563) to (2.40563 2.40563 2.40563) with tilt (4.2501681e-10 4.2491104e-10 4.2491103e-10) triclinic box = (-2.40563 -2.40563 -2.40563) to (2.40563 2.40563 2.40563) with tilt (4.2501681e-10 4.2501679e-10 4.2491103e-10) triclinic box = (-2.40563 -2.40563 -2.40563) to (2.40563 2.40563 2.40563) with tilt (4.2501681e-10 4.2501679e-10 4.2501678e-10) 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) = 0.30301212 grid = 8 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00020768567 estimated relative force accuracy = 6.2543923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5508 648 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.686 | 6.686 | 6.686 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 2.5950627e-07 -7.5371263 -19674.865 -19674.865 -19674.865 0.0046882454 0.0046882455 0.0046882456 -173.81026 -19417.582 -19417.582 -19417.582 0.0046269385 0.0046269385 0.0046269387 Loop time of 4.6e-07 on 1 procs for 0 steps with 8 atoms 217.4% 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 | | 4.6e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4062286 -2.40563 -2.40563) to (2.4062286 2.40563 2.40563) with tilt (4.2501681e-10 4.2501679e-10 4.2501678e-10) triclinic box = (-2.4062286 -2.4062286 -2.40563) to (2.4062286 2.4062286 2.40563) with tilt (4.2501681e-10 4.2501679e-10 4.2501678e-10) triclinic box = (-2.4062286 -2.4062286 -2.4062286) to (2.4062286 2.4062286 2.4062286) with tilt (4.2501681e-10 4.2501679e-10 4.2501678e-10) triclinic box = (-2.4062286 -2.4062286 -2.4062286) to (2.4062286 2.4062286 2.4062286) with tilt (4.2512256e-10 4.2501679e-10 4.2501678e-10) triclinic box = (-2.4062286 -2.4062286 -2.4062286) to (2.4062286 2.4062286 2.4062286) with tilt (4.2512256e-10 4.2512254e-10 4.2501678e-10) triclinic box = (-2.4062286 -2.4062286 -2.4062286) to (2.4062286 2.4062286 2.4062286) with tilt (4.2512256e-10 4.2512254e-10 4.2512254e-10) 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) = 0.30543273 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016963814 estimated relative force accuracy = 5.1086022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 8 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 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 2.7896988e-07 -7.5369977 -20595.966 -20595.966 -20595.966 -0.0027340318 -0.0027340317 -0.0027340317 -173.8073 -20326.638 -20326.638 -20326.638 -0.0026982796 -0.0026982795 -0.0026982795 Loop time of 4.31e-07 on 1 procs for 0 steps with 8 atoms 232.0% 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 | | 4.31e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3192 Ave neighs/atom = 399 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 241.24653781126076524 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-2.3936587 -2.4062286 -2.4062286) to (2.3936587 2.4062286 2.4062286) with tilt (4.2512256e-10 4.2512254e-10 4.2512254e-10) triclinic box = (-2.3936587 -2.3936587 -2.4062286) to (2.3936587 2.3936587 2.4062286) with tilt (4.2512256e-10 4.2512254e-10 4.2512254e-10) triclinic box = (-2.3936587 -2.3936587 -2.3936587) to (2.3936587 2.3936587 2.3936587) with tilt (4.2512256e-10 4.2512254e-10 4.2512254e-10) triclinic box = (-2.3936587 -2.3936587 -2.3936587) to (2.3936587 2.3936587 2.3936587) with tilt (4.2290177e-10 4.2512254e-10 4.2512254e-10) triclinic box = (-2.3936587 -2.3936587 -2.3936587) to (2.3936587 2.3936587 2.3936587) with tilt (4.2290177e-10 4.2290175e-10 4.2512254e-10) triclinic box = (-2.3936587 -2.3936587 -2.3936587) to (2.3936587 2.3936587 2.3936587) with tilt (4.2290177e-10 4.2290175e-10 4.2290175e-10) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30565896 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016792796 estimated relative force accuracy = 5.0571006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 8 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) = 7.834 | 7.834 | 7.834 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 0 -7.5385524 -244.44305 -244.44305 -244.44305 0.0027246375 0.0027246375 0.0027246375 -173.84315 -241.24654 -241.24654 -241.24654 0.0026890082 0.0026890082 0.0026890082 11 0 -7.5385535 -0.011205905 -0.011205906 -0.011205905 -0.016304025 -0.016304025 -0.016304025 -173.84317 -0.011059369 -0.011059369 -0.011059369 -0.016090822 -0.016090821 -0.016090821 Loop time of 0.00296117 on 1 procs for 3 steps with 8 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -173.843150632301 -173.843173961161 -173.843173961161 Force two-norm initial, final = 0.66861218 5.4106771e-05 Force max component initial, final = 0.38602342 2.5744176e-05 Final line search alpha, max atom move = 0.5 1.2872088e-05 Iterations, force evaluations = 3 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00051972 | 0.00051972 | 0.00051972 | 0.0 | 17.55 Bond | 1.713e-06 | 1.713e-06 | 1.713e-06 | 0.0 | 0.06 Kspace | 0.0011169 | 0.0011169 | 0.0011169 | 0.0 | 37.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.317e-05 | 6.317e-05 | 6.317e-05 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.214e-06 | 1.214e-06 | 1.214e-06 | 0.0 | 0.04 Other | | 0.001258 | | | 42.50 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 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) = 0.30566153 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016790875 estimated relative force accuracy = 5.0565222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 11 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) = 6.709 | 6.709 | 6.709 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 11 3.3670899e-07 -7.5385535 -0.0098896576 -0.0098896575 -0.0098896575 -0.016303898 -0.016303898 -0.016303898 -173.84317 -0.0097603332 -0.009760333 -0.0097603331 -0.016090697 -0.016090697 -0.016090696 12 3.366283e-07 -7.5385535 -0.0098896573 -0.0098896576 -0.0098896575 -0.016303898 -0.016303898 -0.016303898 -173.84317 -0.0097603329 -0.0097603332 -0.0097603331 -0.016090697 -0.016090697 -0.016090696 Loop time of 0.000564981 on 1 procs for 1 steps with 8 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -173.843173932786 -173.843173932786 -173.843173932786 Force two-norm initial, final = 2.8235251e-05 2.8227564e-05 Force max component initial, final = 7.7646938e-06 7.762833e-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 | 0.00018413 | 0.00018413 | 0.00018413 | 0.0 | 32.59 Bond | 8.71e-07 | 8.71e-07 | 8.71e-07 | 0.0 | 0.15 Kspace | 0.00033048 | 0.00033048 | 0.00033048 | 0.0 | 58.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.3905e-05 | 2.3905e-05 | 2.3905e-05 | 0.0 | 4.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.56e-05 | | | 4.53 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3384 Ave neighs/atom = 423 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (4.78703197738021, 0.0, 0.0) Angstrom Relaxed b = (5.568854677219e-09, 4.78703197738021, 0.0) Angstrom Relaxed c = (5.5688544980604e-09, 5.56885448348298e-09, 4.78703197738021) Angstrom Energy per atom = -7.53855345683023 eV/atom ====================================== 4.78703197738021 4.78703197738021 4.78703197738021 5.568854677219e-09 5.5688544980604e-09 5.56885448348298e-09 -7.53855345683023 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30566153 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00016790875 estimated relative force accuracy = 5.0565222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 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