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 = (-2.6995 -1.5585 -2.2975) to (2.6995 1.5585 2.2975) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 10 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 4 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = 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 = 0.006 seconds Changing box ... triclinic box = (-2.6995 -1.5585 -2.2975) to (2.6995 1.5585 2.2975) with tilt (0 0 0) 10 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 1 = 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 = (-2.6860025 -1.5585 -2.2975) to (2.6860025 1.5585 2.2975) with tilt (0 0 0) triclinic box = (-2.6860025 -1.5507075 -2.2975) to (2.6860025 1.5507075 2.2975) with tilt (0 0 0) triclinic box = (-2.6860025 -1.5507075 -2.2860125) to (2.6860025 1.5507075 2.2860125) with tilt (0 0 0) triclinic box = (-2.6860025 -1.5507075 -2.2860125) to (2.6860025 1.5507075 2.2860125) with tilt (0 0 0) triclinic box = (-2.6860025 -1.5507075 -2.2860125) to (2.6860025 1.5507075 2.2860125) with tilt (0 0 0) triclinic box = (-2.6860025 -1.5507075 -2.2860125) to (2.6860025 1.5507075 2.2860125) 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) = 0.30560611 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011834639 estimated relative force accuracy = 3.5639663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.3871808 -3.219217 -44384.618 -44343.565 -72020.522 -2.110116e-10 -2.090517 8.0405408e-11 -74.236909 -43804.212 -43763.696 -71078.728 -2.0825226e-10 -2.0631799 7.9353968e-11 Loop time of 3.407e-06 on 1 procs for 0 steps with 10 atoms 29.4% 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 | | 3.407e-06 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7356 ave 7356 max 7356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7356 Ave neighs/atom = 735.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6866774 -1.5507075 -2.2860125) to (2.6866774 1.5507075 2.2860125) with tilt (0 0 0) triclinic box = (-2.6866774 -1.5510971 -2.2860125) to (2.6866774 1.5510971 2.2860125) with tilt (0 0 0) triclinic box = (-2.6866774 -1.5510971 -2.2865869) to (2.6866774 1.5510971 2.2865869) with tilt (0 0 0) triclinic box = (-2.6866774 -1.5510971 -2.2865869) to (2.6866774 1.5510971 2.2865869) with tilt (0 0 0) triclinic box = (-2.6866774 -1.5510971 -2.2865869) to (2.6866774 1.5510971 2.2865869) with tilt (0 0 0) triclinic box = (-2.6866774 -1.5510971 -2.2865869) to (2.6866774 1.5510971 2.2865869) 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) = 0.30559387 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011841078 estimated relative force accuracy = 3.5659054e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.3779115 -3.2190258 -45087.65 -45046.605 -73961.965 -1.7042532e-11 -2.1310418 3.6488934e-10 -74.232498 -44498.051 -44457.543 -72994.784 -1.6819671e-11 -2.1031748 3.6011778e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7356 ave 7356 max 7356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7356 Ave neighs/atom = 735.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6873522 -1.5510971 -2.2865869) to (2.6873522 1.5510971 2.2865869) with tilt (0 0 0) triclinic box = (-2.6873522 -1.5514868 -2.2865869) to (2.6873522 1.5514868 2.2865869) with tilt (0 0 0) triclinic box = (-2.6873522 -1.5514868 -2.2871613) to (2.6873522 1.5514868 2.2871613) with tilt (0 0 0) triclinic box = (-2.6873522 -1.5514868 -2.2871613) to (2.6873522 1.5514868 2.2871613) with tilt (0 0 0) triclinic box = (-2.6873522 -1.5514868 -2.2871613) to (2.6873522 1.5514868 2.2871613) with tilt (0 0 0) triclinic box = (-2.6873522 -1.5514868 -2.2871613) to (2.6873522 1.5514868 2.2871613) 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) = 0.30558163 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011847522 estimated relative force accuracy = 3.5678462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.3686266 -3.2188263 -45785.435 -45744.632 -75896.935 -1.9303526e-10 -2.1666397 1.9972956e-11 -74.227898 -45186.711 -45146.441 -74904.451 -1.9051099e-10 -2.1383071 1.9711775e-11 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7356 ave 7356 max 7356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7356 Ave neighs/atom = 735.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6880271 -1.5514868 -2.2871613) to (2.6880271 1.5514868 2.2871613) with tilt (0 0 0) triclinic box = (-2.6880271 -1.5518764 -2.2871613) to (2.6880271 1.5518764 2.2871613) with tilt (0 0 0) triclinic box = (-2.6880271 -1.5518764 -2.2877356) to (2.6880271 1.5518764 2.2877356) with tilt (0 0 0) triclinic box = (-2.6880271 -1.5518764 -2.2877356) to (2.6880271 1.5518764 2.2877356) with tilt (0 0 0) triclinic box = (-2.6880271 -1.5518764 -2.2877356) to (2.6880271 1.5518764 2.2877356) with tilt (0 0 0) triclinic box = (-2.6880271 -1.5518764 -2.2877356) to (2.6880271 1.5518764 2.2877356) 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) = 0.30556939 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011853973 estimated relative force accuracy = 3.5697888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.3593218 -3.218622 -46479.28 -46438.463 -77826.385 1.8471673e-10 -2.2076476 1.4158075e-10 -74.223187 -45871.483 -45831.2 -76808.67 1.8230124e-10 -2.1787788 1.3972933e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 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 | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7356 ave 7356 max 7356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7356 Ave neighs/atom = 735.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.688702 -1.5518764 -2.2877356) to (2.688702 1.5518764 2.2877356) with tilt (0 0 0) triclinic box = (-2.688702 -1.552266 -2.2877356) to (2.688702 1.552266 2.2877356) with tilt (0 0 0) triclinic box = (-2.688702 -1.552266 -2.28831) to (2.688702 1.552266 2.28831) with tilt (0 0 0) triclinic box = (-2.688702 -1.552266 -2.28831) to (2.688702 1.552266 2.28831) with tilt (0 0 0) triclinic box = (-2.688702 -1.552266 -2.28831) to (2.688702 1.552266 2.28831) with tilt (0 0 0) triclinic box = (-2.688702 -1.552266 -2.28831) to (2.688702 1.552266 2.28831) 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) = 0.30116624 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016186076 estimated relative force accuracy = 4.8743887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 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) = 6.887 | 6.887 | 6.887 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.3499972 -3.218418 -47171.585 -47130.854 -79751.976 1.2385942e-11 -2.2428106 -5.0203037e-11 -74.218482 -46554.735 -46514.536 -78709.08 1.2223974e-11 -2.2134819 -4.9546545e-11 Loop time of 7.61e-07 on 1 procs for 0 steps with 10 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7356 ave 7356 max 7356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7356 Ave neighs/atom = 735.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6893769 -1.552266 -2.28831) to (2.6893769 1.552266 2.28831) with tilt (0 0 0) triclinic box = (-2.6893769 -1.5526556 -2.28831) to (2.6893769 1.5526556 2.28831) with tilt (0 0 0) triclinic box = (-2.6893769 -1.5526556 -2.2888844) to (2.6893769 1.5526556 2.2888844) with tilt (0 0 0) triclinic box = (-2.6893769 -1.5526556 -2.2888844) to (2.6893769 1.5526556 2.2888844) with tilt (0 0 0) triclinic box = (-2.6893769 -1.5526556 -2.2888844) to (2.6893769 1.5526556 2.2888844) with tilt (0 0 0) triclinic box = (-2.6893769 -1.5526556 -2.2888844) to (2.6893769 1.5526556 2.2888844) 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) = 0.30554492 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011866893 estimated relative force accuracy = 3.5736795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.3406566 -3.2182078 -47857.082 -47816.54 -81671.605 -6.8719405e-11 -2.2756825 -1.4955394e-10 -74.213635 -47231.267 -47191.256 -80603.607 -6.782078e-11 -2.245924 -1.4759826e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7320 ave 7320 max 7320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7320 Ave neighs/atom = 732 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6900518 -1.5526556 -2.2888844) to (2.6900518 1.5526556 2.2888844) with tilt (0 0 0) triclinic box = (-2.6900518 -1.5530453 -2.2888844) to (2.6900518 1.5530453 2.2888844) with tilt (0 0 0) triclinic box = (-2.6900518 -1.5530453 -2.2894588) to (2.6900518 1.5530453 2.2894588) with tilt (0 0 0) triclinic box = (-2.6900518 -1.5530453 -2.2894588) to (2.6900518 1.5530453 2.2894588) with tilt (0 0 0) triclinic box = (-2.6900518 -1.5530453 -2.2894588) to (2.6900518 1.5530453 2.2894588) with tilt (0 0 0) triclinic box = (-2.6900518 -1.5530453 -2.2894588) to (2.6900518 1.5530453 2.2894588) 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) = 0.30553269 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011873362 estimated relative force accuracy = 3.5756276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.3312996 -3.2179922 -48539.651 -48499.175 -83585.715 1.5889567e-11 -2.3079393 2.4589574e-10 -74.208663 -47904.911 -47864.964 -82492.687 1.5681783e-11 -2.277759 2.4268023e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7320 ave 7320 max 7320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7320 Ave neighs/atom = 732 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6907266 -1.5530453 -2.2894588) to (2.6907266 1.5530453 2.2894588) with tilt (0 0 0) triclinic box = (-2.6907266 -1.5534349 -2.2894588) to (2.6907266 1.5534349 2.2894588) with tilt (0 0 0) triclinic box = (-2.6907266 -1.5534349 -2.2900331) to (2.6907266 1.5534349 2.2900331) with tilt (0 0 0) triclinic box = (-2.6907266 -1.5534349 -2.2900331) to (2.6907266 1.5534349 2.2900331) with tilt (0 0 0) triclinic box = (-2.6907266 -1.5534349 -2.2900331) to (2.6907266 1.5534349 2.2900331) with tilt (0 0 0) triclinic box = (-2.6907266 -1.5534349 -2.2900331) to (2.6907266 1.5534349 2.2900331) 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) = 0.30552046 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011879836 estimated relative force accuracy = 3.5775774e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.3219228 -3.2177735 -49218.806 -49178.353 -85494.668 -2.2067456e-11 -2.3503369 2.6278924e-10 -74.203621 -48575.185 -48535.261 -84376.677 -2.1778886e-11 -2.3196022 2.5935281e-10 Loop time of 7.82e-07 on 1 procs for 0 steps with 10 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7320 ave 7320 max 7320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7320 Ave neighs/atom = 732 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6914015 -1.5534349 -2.2900331) to (2.6914015 1.5534349 2.2900331) with tilt (0 0 0) triclinic box = (-2.6914015 -1.5538245 -2.2900331) to (2.6914015 1.5538245 2.2900331) with tilt (0 0 0) triclinic box = (-2.6914015 -1.5538245 -2.2906075) to (2.6914015 1.5538245 2.2906075) with tilt (0 0 0) triclinic box = (-2.6914015 -1.5538245 -2.2906075) to (2.6914015 1.5538245 2.2906075) with tilt (0 0 0) triclinic box = (-2.6914015 -1.5538245 -2.2906075) to (2.6914015 1.5538245 2.2906075) with tilt (0 0 0) triclinic box = (-2.6914015 -1.5538245 -2.2906075) to (2.6914015 1.5538245 2.2906075) 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) = 0.30550823 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011886317 estimated relative force accuracy = 3.5795291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.3125272 -3.2175375 -49893.599 -49853.308 -87384.168 -9.5725735e-12 -2.3831803 -2.9729325e-10 -74.198177 -49241.154 -49201.39 -86241.468 -9.4473955e-12 -2.3520161 -2.9340562e-10 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 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 | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7320 ave 7320 max 7320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7320 Ave neighs/atom = 732 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6920764 -1.5538245 -2.2906075) to (2.6920764 1.5538245 2.2906075) with tilt (0 0 0) triclinic box = (-2.6920764 -1.5542141 -2.2906075) to (2.6920764 1.5542141 2.2906075) with tilt (0 0 0) triclinic box = (-2.6920764 -1.5542141 -2.2911819) to (2.6920764 1.5542141 2.2911819) with tilt (0 0 0) triclinic box = (-2.6920764 -1.5542141 -2.2911819) to (2.6920764 1.5542141 2.2911819) with tilt (0 0 0) triclinic box = (-2.6920764 -1.5542141 -2.2911819) to (2.6920764 1.5542141 2.2911819) with tilt (0 0 0) triclinic box = (-2.6920764 -1.5542141 -2.2911819) to (2.6920764 1.5542141 2.2911819) 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) = 0.30111042 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016233349 estimated relative force accuracy = 4.8886248e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 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) = 6.887 | 6.887 | 6.887 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.3031176 -3.2173123 -50565.816 -50525.616 -89284.551 7.1420337e-11 -2.4136611 -5.5759523e-11 -74.192984 -49904.58 -49864.906 -88117.001 7.0486393e-11 -2.3820983 -5.5030371e-11 Loop time of 7.51e-07 on 1 procs for 0 steps with 10 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7320 ave 7320 max 7320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7320 Ave neighs/atom = 732 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6927513 -1.5542141 -2.2911819) to (2.6927513 1.5542141 2.2911819) with tilt (0 0 0) triclinic box = (-2.6927513 -1.5546038 -2.2911819) to (2.6927513 1.5546038 2.2911819) with tilt (0 0 0) triclinic box = (-2.6927513 -1.5546038 -2.2917563) to (2.6927513 1.5546038 2.2917563) with tilt (0 0 0) triclinic box = (-2.6927513 -1.5546038 -2.2917563) to (2.6927513 1.5546038 2.2917563) with tilt (0 0 0) triclinic box = (-2.6927513 -1.5546038 -2.2917563) to (2.6927513 1.5546038 2.2917563) with tilt (0 0 0) triclinic box = (-2.6927513 -1.5546038 -2.2917563) to (2.6927513 1.5546038 2.2917563) 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) = 0.30548378 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011899297 estimated relative force accuracy = 3.5834378e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2936893 -3.2170798 -51232.303 -51192.165 -91176.554 -1.2651892e-11 -2.460839 -1.4210378e-10 -74.187624 -50562.352 -50522.738 -89984.263 -1.2486447e-11 -2.4286593 -1.4024552e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7320 ave 7320 max 7320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7320 Ave neighs/atom = 732 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6934261 -1.5546038 -2.2917563) to (2.6934261 1.5546038 2.2917563) with tilt (0 0 0) triclinic box = (-2.6934261 -1.5549934 -2.2917563) to (2.6934261 1.5549934 2.2917563) with tilt (0 0 0) triclinic box = (-2.6934261 -1.5549934 -2.2923306) to (2.6934261 1.5549934 2.2923306) with tilt (0 0 0) triclinic box = (-2.6934261 -1.5549934 -2.2923306) to (2.6934261 1.5549934 2.2923306) with tilt (0 0 0) triclinic box = (-2.6934261 -1.5549934 -2.2923306) to (2.6934261 1.5549934 2.2923306) with tilt (0 0 0) triclinic box = (-2.6934261 -1.5549934 -2.2923306) to (2.6934261 1.5549934 2.2923306) 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) = 0.30108809 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016252311 estimated relative force accuracy = 4.8943353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 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) = 6.887 | 6.887 | 6.887 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2842424 -3.2168469 -51897.802 -51857.8 -93066.348 -1.8743615e-11 -2.4800948 3.1251501e-11 -74.182253 -51219.148 -51179.669 -91849.345 -1.849851e-11 -2.4476632 3.0842833e-11 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7320 ave 7320 max 7320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7320 Ave neighs/atom = 732 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.694101 -1.5549934 -2.2923306) to (2.694101 1.5549934 2.2923306) with tilt (0 0 0) triclinic box = (-2.694101 -1.555383 -2.2923306) to (2.694101 1.555383 2.2923306) with tilt (0 0 0) triclinic box = (-2.694101 -1.555383 -2.292905) to (2.694101 1.555383 2.292905) with tilt (0 0 0) triclinic box = (-2.694101 -1.555383 -2.292905) to (2.694101 1.555383 2.292905) with tilt (0 0 0) triclinic box = (-2.694101 -1.555383 -2.292905) to (2.694101 1.555383 2.292905) with tilt (0 0 0) triclinic box = (-2.694101 -1.555383 -2.292905) to (2.694101 1.555383 2.292905) 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) = 0.30545933 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.000119123 estimated relative force accuracy = 3.5873538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2747779 -3.2166092 -52557.564 -52517.655 -94949.558 -5.3278185e-11 -2.5077536 -1.5255989e-10 -74.176771 -51870.283 -51830.896 -93707.928 -5.258148e-11 -2.4749604 -1.5056491e-10 Loop time of 7.72e-07 on 1 procs for 0 steps with 10 atoms 129.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7320 ave 7320 max 7320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7320 Ave neighs/atom = 732 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6947759 -1.555383 -2.292905) to (2.6947759 1.555383 2.292905) with tilt (0 0 0) triclinic box = (-2.6947759 -1.5557726 -2.292905) to (2.6947759 1.5557726 2.292905) with tilt (0 0 0) triclinic box = (-2.6947759 -1.5557726 -2.2934794) to (2.6947759 1.5557726 2.2934794) with tilt (0 0 0) triclinic box = (-2.6947759 -1.5557726 -2.2934794) to (2.6947759 1.5557726 2.2934794) with tilt (0 0 0) triclinic box = (-2.6947759 -1.5557726 -2.2934794) to (2.6947759 1.5557726 2.2934794) with tilt (0 0 0) triclinic box = (-2.6947759 -1.5557726 -2.2934794) to (2.6947759 1.5557726 2.2934794) 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) = 0.30544711 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011918811 estimated relative force accuracy = 3.5893145e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2652989 -3.2163374 -53198.042 -53158.177 -96826.493 -4.7598969e-11 -2.5543507 -1.4475109e-11 -74.170503 -52502.385 -52463.042 -95560.319 -4.697653e-11 -2.5209482 -1.4285822e-11 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7320 ave 7320 max 7320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7320 Ave neighs/atom = 732 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6954508 -1.5557726 -2.2934794) to (2.6954508 1.5557726 2.2934794) with tilt (0 0 0) triclinic box = (-2.6954508 -1.5561623 -2.2934794) to (2.6954508 1.5561623 2.2934794) with tilt (0 0 0) triclinic box = (-2.6954508 -1.5561623 -2.2940537) to (2.6954508 1.5561623 2.2940537) with tilt (0 0 0) triclinic box = (-2.6954508 -1.5561623 -2.2940537) to (2.6954508 1.5561623 2.2940537) with tilt (0 0 0) triclinic box = (-2.6954508 -1.5561623 -2.2940537) to (2.6954508 1.5561623 2.2940537) with tilt (0 0 0) triclinic box = (-2.6954508 -1.5561623 -2.2940537) to (2.6954508 1.5561623 2.2940537) 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) = 0.30543489 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011925327 estimated relative force accuracy = 3.5912769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2558 -3.2160917 -53852.082 -53812.247 -98700.073 3.1607465e-11 -2.5933953 1.3942273e-10 -74.164838 -53147.872 -53108.559 -97409.399 3.1194143e-11 -2.5594821 1.3759954e-10 Loop time of 8.02e-07 on 1 procs for 0 steps with 10 atoms 124.7% 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 | | 8.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6961256 -1.5561623 -2.2940537) to (2.6961256 1.5561623 2.2940537) with tilt (0 0 0) triclinic box = (-2.6961256 -1.5565519 -2.2940537) to (2.6961256 1.5565519 2.2940537) with tilt (0 0 0) triclinic box = (-2.6961256 -1.5565519 -2.2946281) to (2.6961256 1.5565519 2.2946281) with tilt (0 0 0) triclinic box = (-2.6961256 -1.5565519 -2.2946281) to (2.6961256 1.5565519 2.2946281) with tilt (0 0 0) triclinic box = (-2.6961256 -1.5565519 -2.2946281) to (2.6961256 1.5565519 2.2946281) with tilt (0 0 0) triclinic box = (-2.6961256 -1.5565519 -2.2946281) to (2.6961256 1.5565519 2.2946281) 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) = 0.30542268 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001193185 estimated relative force accuracy = 3.5932412e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2462834 -3.2158398 -54500.954 -54461.286 -100568.96 3.2312981e-11 -2.6302247 -3.1663885e-10 -74.159028 -53788.26 -53749.11 -99253.844 3.1890433e-11 -2.5958299 -3.1249825e-10 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6968005 -1.5565519 -2.2946281) to (2.6968005 1.5565519 2.2946281) with tilt (0 0 0) triclinic box = (-2.6968005 -1.5569415 -2.2946281) to (2.6968005 1.5569415 2.2946281) with tilt (0 0 0) triclinic box = (-2.6968005 -1.5569415 -2.2952025) to (2.6968005 1.5569415 2.2952025) with tilt (0 0 0) triclinic box = (-2.6968005 -1.5569415 -2.2952025) to (2.6968005 1.5569415 2.2952025) with tilt (0 0 0) triclinic box = (-2.6968005 -1.5569415 -2.2952025) to (2.6968005 1.5569415 2.2952025) with tilt (0 0 0) triclinic box = (-2.6968005 -1.5569415 -2.2952025) to (2.6968005 1.5569415 2.2952025) 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) = 0.30541046 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011938379 estimated relative force accuracy = 3.5952073e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2367527 -3.2155881 -55146.572 -55106.975 -102432.47 7.365234e-11 -2.6517311 2.2290499e-12 -74.153224 -54425.435 -54386.356 -101092.99 7.2689208e-11 -2.6170551 2.1999012e-12 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6974754 -1.5569415 -2.2952025) to (2.6974754 1.5569415 2.2952025) with tilt (0 0 0) triclinic box = (-2.6974754 -1.5573311 -2.2952025) to (2.6974754 1.5573311 2.2952025) with tilt (0 0 0) triclinic box = (-2.6974754 -1.5573311 -2.2957769) to (2.6974754 1.5573311 2.2957769) with tilt (0 0 0) triclinic box = (-2.6974754 -1.5573311 -2.2957769) to (2.6974754 1.5573311 2.2957769) with tilt (0 0 0) triclinic box = (-2.6974754 -1.5573311 -2.2957769) to (2.6974754 1.5573311 2.2957769) with tilt (0 0 0) triclinic box = (-2.6974754 -1.5573311 -2.2957769) to (2.6974754 1.5573311 2.2957769) 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) = 0.30539825 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011944913 estimated relative force accuracy = 3.5971751e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2272035 -3.21533 -55788.797 -55749.284 -104290.56 -2.1994768e-10 -2.6920868 2.869321e-11 -74.147271 -55059.261 -55020.265 -102926.78 -2.1707148e-10 -2.6568831 2.8317997e-11 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6981503 -1.5573311 -2.2957769) to (2.6981503 1.5573311 2.2957769) with tilt (0 0 0) triclinic box = (-2.6981503 -1.5577208 -2.2957769) to (2.6981503 1.5577208 2.2957769) with tilt (0 0 0) triclinic box = (-2.6981503 -1.5577208 -2.2963512) to (2.6981503 1.5577208 2.2963512) with tilt (0 0 0) triclinic box = (-2.6981503 -1.5577208 -2.2963512) to (2.6981503 1.5577208 2.2963512) with tilt (0 0 0) triclinic box = (-2.6981503 -1.5577208 -2.2963512) to (2.6981503 1.5577208 2.2963512) with tilt (0 0 0) triclinic box = (-2.6981503 -1.5577208 -2.2963512) to (2.6981503 1.5577208 2.2963512) 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) = 0.30538604 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011951454 estimated relative force accuracy = 3.5991448e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.217635 -3.2150649 -56426.516 -56387.1 -106143.77 5.3389813e-11 -2.7331763 1.6812718e-11 -74.141159 -55688.641 -55649.741 -104755.75 5.2691649e-11 -2.6974353 1.6592862e-11 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6988251 -1.5577208 -2.2963512) to (2.6988251 1.5577208 2.2963512) with tilt (0 0 0) triclinic box = (-2.6988251 -1.5581104 -2.2963512) to (2.6988251 1.5581104 2.2963512) with tilt (0 0 0) triclinic box = (-2.6988251 -1.5581104 -2.2969256) to (2.6988251 1.5581104 2.2969256) with tilt (0 0 0) triclinic box = (-2.6988251 -1.5581104 -2.2969256) to (2.6988251 1.5581104 2.2969256) with tilt (0 0 0) triclinic box = (-2.6988251 -1.5581104 -2.2969256) to (2.6988251 1.5581104 2.2969256) with tilt (0 0 0) triclinic box = (-2.6988251 -1.5581104 -2.2969256) to (2.6988251 1.5581104 2.2969256) 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) = 0.30537383 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011958 estimated relative force accuracy = 3.6011163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2080531 -3.214801 -57061.457 -57022.12 -107992.81 -2.3631241e-10 -2.7473451 -6.5422195e-11 -74.135072 -56315.28 -56276.457 -106580.61 -2.3322221e-10 -2.7114188 -6.4566687e-11 Loop time of 7.82e-07 on 1 procs for 0 steps with 10 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6995 -1.5581104 -2.2969256) to (2.6995 1.5581104 2.2969256) with tilt (0 0 0) triclinic box = (-2.6995 -1.5585 -2.2969256) to (2.6995 1.5585 2.2969256) with tilt (0 0 0) triclinic box = (-2.6995 -1.5585 -2.2975) to (2.6995 1.5585 2.2975) with tilt (0 0 0) triclinic box = (-2.6995 -1.5585 -2.2975) to (2.6995 1.5585 2.2975) with tilt (0 0 0) triclinic box = (-2.6995 -1.5585 -2.2975) to (2.6995 1.5585 2.2975) with tilt (0 0 0) triclinic box = (-2.6995 -1.5585 -2.2975) to (2.6995 1.5585 2.2975) 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) = 0.30098761 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016338019 estimated relative force accuracy = 4.9201459e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 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) = 6.887 | 6.887 | 6.887 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1984539 -3.2145347 -57695.156 -57655.924 -109837.72 4.552618e-11 -2.7964324 1.7900158e-11 -74.128932 -56940.691 -56901.973 -108401.4 4.4930847e-11 -2.7598642 1.7666082e-11 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 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 | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7001749 -1.5585 -2.2975) to (2.7001749 1.5585 2.2975) with tilt (0 0 0) triclinic box = (-2.7001749 -1.5588896 -2.2975) to (2.7001749 1.5588896 2.2975) with tilt (0 0 0) triclinic box = (-2.7001749 -1.5588896 -2.2980744) to (2.7001749 1.5588896 2.2980744) with tilt (0 0 0) triclinic box = (-2.7001749 -1.5588896 -2.2980744) to (2.7001749 1.5588896 2.2980744) with tilt (0 0 0) triclinic box = (-2.7001749 -1.5588896 -2.2980744) to (2.7001749 1.5588896 2.2980744) with tilt (0 0 0) triclinic box = (-2.7001749 -1.5588896 -2.2980744) to (2.7001749 1.5588896 2.2980744) 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) = 0.30097644 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001634758 estimated relative force accuracy = 4.9230252e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 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) = 6.887 | 6.887 | 6.887 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1888369 -3.2142577 -58322.169 -58283.031 -111675.67 1.5882225e-10 -2.8302621 2.8625833e-11 -74.122543 -57559.506 -57520.88 -110215.32 1.5674537e-10 -2.7932515 2.82515e-11 Loop time of 6.31e-07 on 1 procs for 0 steps with 10 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 | | 6.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7008497 -1.5588896 -2.2980744) to (2.7008497 1.5588896 2.2980744) with tilt (0 0 0) triclinic box = (-2.7008497 -1.5592792 -2.2980744) to (2.7008497 1.5592792 2.2980744) with tilt (0 0 0) triclinic box = (-2.7008497 -1.5592792 -2.2986487) to (2.7008497 1.5592792 2.2986487) with tilt (0 0 0) triclinic box = (-2.7008497 -1.5592792 -2.2986487) to (2.7008497 1.5592792 2.2986487) with tilt (0 0 0) triclinic box = (-2.7008497 -1.5592792 -2.2986487) to (2.7008497 1.5592792 2.2986487) with tilt (0 0 0) triclinic box = (-2.7008497 -1.5592792 -2.2986487) to (2.7008497 1.5592792 2.2986487) 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) = 0.30096528 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016357149 estimated relative force accuracy = 4.9259067e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 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) = 6.887 | 6.887 | 6.887 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1792025 -3.2139794 -58946.304 -58907.23 -113509.59 -2.2833193e-10 -2.8485562 -1.9951749e-10 -74.116127 -58175.479 -58136.916 -112025.25 -2.253461e-10 -2.8113064 -1.9690845e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7015246 -1.5592792 -2.2986487) to (2.7015246 1.5592792 2.2986487) with tilt (0 0 0) triclinic box = (-2.7015246 -1.5596689 -2.2986487) to (2.7015246 1.5596689 2.2986487) with tilt (0 0 0) triclinic box = (-2.7015246 -1.5596689 -2.2992231) to (2.7015246 1.5596689 2.2992231) with tilt (0 0 0) triclinic box = (-2.7015246 -1.5596689 -2.2992231) to (2.7015246 1.5596689 2.2992231) with tilt (0 0 0) triclinic box = (-2.7015246 -1.5596689 -2.2992231) to (2.7015246 1.5596689 2.2992231) with tilt (0 0 0) triclinic box = (-2.7015246 -1.5596689 -2.2992231) to (2.7015246 1.5596689 2.2992231) 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) = 0.30532501 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011984246 estimated relative force accuracy = 3.6090201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1695544 -3.2137003 -59564.566 -59525.564 -115337.24 6.7621463e-11 -2.8863574 1.7513214e-10 -74.10969 -58785.656 -58747.164 -113829.01 6.6737196e-11 -2.8486133 1.7284199e-10 Loop time of 7.22e-07 on 1 procs for 0 steps with 10 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7021995 -1.5596689 -2.2992231) to (2.7021995 1.5596689 2.2992231) with tilt (0 0 0) triclinic box = (-2.7021995 -1.5600585 -2.2992231) to (2.7021995 1.5600585 2.2992231) with tilt (0 0 0) triclinic box = (-2.7021995 -1.5600585 -2.2997975) to (2.7021995 1.5600585 2.2997975) with tilt (0 0 0) triclinic box = (-2.7021995 -1.5600585 -2.2997975) to (2.7021995 1.5600585 2.2997975) with tilt (0 0 0) triclinic box = (-2.7021995 -1.5600585 -2.2997975) to (2.7021995 1.5600585 2.2997975) with tilt (0 0 0) triclinic box = (-2.7021995 -1.5600585 -2.2997975) to (2.7021995 1.5600585 2.2997975) 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) = 0.3053128 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011990822 estimated relative force accuracy = 3.6110005e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1598884 -3.2134158 -60181.619 -60142.786 -117160.76 2.2275564e-10 -2.9284877 -7.9530437e-11 -74.10313 -59394.64 -59356.315 -115628.68 2.1984272e-10 -2.8901926 -7.8490439e-11 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7028744 -1.5600585 -2.2997975) to (2.7028744 1.5600585 2.2997975) with tilt (0 0 0) triclinic box = (-2.7028744 -1.5604481 -2.2997975) to (2.7028744 1.5604481 2.2997975) with tilt (0 0 0) triclinic box = (-2.7028744 -1.5604481 -2.3003719) to (2.7028744 1.5604481 2.3003719) with tilt (0 0 0) triclinic box = (-2.7028744 -1.5604481 -2.3003719) to (2.7028744 1.5604481 2.3003719) with tilt (0 0 0) triclinic box = (-2.7028744 -1.5604481 -2.3003719) to (2.7028744 1.5604481 2.3003719) with tilt (0 0 0) triclinic box = (-2.7028744 -1.5604481 -2.3003719) to (2.7028744 1.5604481 2.3003719) 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) = 0.3053006 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011997404 estimated relative force accuracy = 3.6129827e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1502045 -3.2131225 -60794.678 -60755.894 -118979.63 1.0183974e-10 -2.957316 2.0895364e-10 -74.096366 -59999.682 -59961.405 -117423.77 1.0050801e-10 -2.9186439 2.0622121e-10 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7035493 -1.5604481 -2.3003719) to (2.7035493 1.5604481 2.3003719) with tilt (0 0 0) triclinic box = (-2.7035493 -1.5608378 -2.3003719) to (2.7035493 1.5608378 2.3003719) with tilt (0 0 0) triclinic box = (-2.7035493 -1.5608378 -2.3009462) to (2.7035493 1.5608378 2.3009462) with tilt (0 0 0) triclinic box = (-2.7035493 -1.5608378 -2.3009462) to (2.7035493 1.5608378 2.3009462) with tilt (0 0 0) triclinic box = (-2.7035493 -1.5608378 -2.3009462) to (2.7035493 1.5608378 2.3009462) with tilt (0 0 0) triclinic box = (-2.7035493 -1.5608378 -2.3009462) to (2.7035493 1.5608378 2.3009462) 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) = 0.30528841 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00012003993 estimated relative force accuracy = 3.6149667e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1405057 -3.2128315 -61404.624 -61365.891 -120794.11 9.1414865e-11 -2.991927 2.7984245e-11 -74.089655 -60601.652 -60563.426 -119214.52 9.0219457e-11 -2.9528024 2.7618302e-11 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7042241 -1.5608378 -2.3009462) to (2.7042241 1.5608378 2.3009462) with tilt (0 0 0) triclinic box = (-2.7042241 -1.5612274 -2.3009462) to (2.7042241 1.5612274 2.3009462) with tilt (0 0 0) triclinic box = (-2.7042241 -1.5612274 -2.3015206) to (2.7042241 1.5612274 2.3015206) with tilt (0 0 0) triclinic box = (-2.7042241 -1.5612274 -2.3015206) to (2.7042241 1.5612274 2.3015206) with tilt (0 0 0) triclinic box = (-2.7042241 -1.5612274 -2.3015206) to (2.7042241 1.5612274 2.3015206) with tilt (0 0 0) triclinic box = (-2.7042241 -1.5612274 -2.3015206) to (2.7042241 1.5612274 2.3015206) 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) = 0.30527621 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00012010587 estimated relative force accuracy = 3.6169526e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1307911 -3.2125393 -62011.784 -61973.205 -122604.1 1.9262673e-10 -3.0161968 -8.1879369e-11 -74.082917 -61200.872 -61162.798 -121000.84 1.901078e-10 -2.9767548 -8.0808654e-11 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 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 | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.704899 -1.5612274 -2.3015206) to (2.704899 1.5612274 2.3015206) with tilt (0 0 0) triclinic box = (-2.704899 -1.561617 -2.3015206) to (2.704899 1.561617 2.3015206) with tilt (0 0 0) triclinic box = (-2.704899 -1.561617 -2.302095) to (2.704899 1.561617 2.302095) with tilt (0 0 0) triclinic box = (-2.704899 -1.561617 -2.302095) to (2.704899 1.561617 2.302095) with tilt (0 0 0) triclinic box = (-2.704899 -1.561617 -2.302095) to (2.704899 1.561617 2.302095) with tilt (0 0 0) triclinic box = (-2.704899 -1.561617 -2.302095) to (2.704899 1.561617 2.302095) 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) = 0.30526402 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00012017187 estimated relative force accuracy = 3.6189402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1210592 -3.2122332 -62614.03 -62575.527 -124407.55 4.4877901e-11 -3.0530517 -1.2095011e-10 -74.075858 -61795.243 -61757.244 -122780.71 4.4291045e-11 -3.0131277 -1.1936848e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7055739 -1.561617 -2.302095) to (2.7055739 1.561617 2.302095) with tilt (0 0 0) triclinic box = (-2.7055739 -1.5620066 -2.302095) to (2.7055739 1.5620066 2.302095) with tilt (0 0 0) triclinic box = (-2.7055739 -1.5620066 -2.3026694) to (2.7055739 1.5620066 2.3026694) with tilt (0 0 0) triclinic box = (-2.7055739 -1.5620066 -2.3026694) to (2.7055739 1.5620066 2.3026694) with tilt (0 0 0) triclinic box = (-2.7055739 -1.5620066 -2.3026694) to (2.7055739 1.5620066 2.3026694) with tilt (0 0 0) triclinic box = (-2.7055739 -1.5620066 -2.3026694) to (2.7055739 1.5620066 2.3026694) 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) = 0.30525182 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00012023793 estimated relative force accuracy = 3.6209295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1113099 -3.2119288 -63213.595 -63175.104 -126207.99 3.0001695e-10 -3.0627141 2.508206e-10 -74.068838 -62386.968 -62348.98 -124557.6 2.9609371e-10 -3.0226638 2.4754069e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7062487 -1.5620066 -2.3026694) to (2.7062487 1.5620066 2.3026694) with tilt (0 0 0) triclinic box = (-2.7062487 -1.5623962 -2.3026694) to (2.7062487 1.5623962 2.3026694) with tilt (0 0 0) triclinic box = (-2.7062487 -1.5623962 -2.3032437) to (2.7062487 1.5623962 2.3032437) with tilt (0 0 0) triclinic box = (-2.7062487 -1.5623962 -2.3032437) to (2.7062487 1.5623962 2.3032437) with tilt (0 0 0) triclinic box = (-2.7062487 -1.5623962 -2.3032437) to (2.7062487 1.5623962 2.3032437) with tilt (0 0 0) triclinic box = (-2.7062487 -1.5623962 -2.3032437) to (2.7062487 1.5623962 2.3032437) 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) = 0.30523963 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00012030405 estimated relative force accuracy = 3.6229207e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1015466 -3.2116246 -63810.248 -63771.777 -128003.14 8.3159799e-11 -3.1106853 2.9040775e-10 -74.061824 -62975.818 -62937.851 -126329.28 8.2072341e-11 -3.0700077 2.8661017e-10 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7069236 -1.5623962 -2.3032437) to (2.7069236 1.5623962 2.3032437) with tilt (0 0 0) triclinic box = (-2.7069236 -1.5627859 -2.3032437) to (2.7069236 1.5627859 2.3032437) with tilt (0 0 0) triclinic box = (-2.7069236 -1.5627859 -2.3038181) to (2.7069236 1.5627859 2.3038181) with tilt (0 0 0) triclinic box = (-2.7069236 -1.5627859 -2.3038181) to (2.7069236 1.5627859 2.3038181) with tilt (0 0 0) triclinic box = (-2.7069236 -1.5627859 -2.3038181) to (2.7069236 1.5627859 2.3038181) with tilt (0 0 0) triclinic box = (-2.7069236 -1.5627859 -2.3038181) to (2.7069236 1.5627859 2.3038181) 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) = 0.30522744 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00012037023 estimated relative force accuracy = 3.6249137e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0917675 -3.2113111 -64402.593 -64364.362 -129793.44 4.6794297e-11 -3.1493968 3.4341325e-11 -74.054594 -63560.418 -63522.686 -128096.17 4.618238e-11 -3.108213 3.3892252e-11 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7075985 -1.5627859 -2.3038181) to (2.7075985 1.5627859 2.3038181) with tilt (0 0 0) triclinic box = (-2.7075985 -1.5631755 -2.3038181) to (2.7075985 1.5631755 2.3038181) with tilt (0 0 0) triclinic box = (-2.7075985 -1.5631755 -2.3043925) to (2.7075985 1.5631755 2.3043925) with tilt (0 0 0) triclinic box = (-2.7075985 -1.5631755 -2.3043925) to (2.7075985 1.5631755 2.3043925) with tilt (0 0 0) triclinic box = (-2.7075985 -1.5631755 -2.3043925) to (2.7075985 1.5631755 2.3043925) with tilt (0 0 0) triclinic box = (-2.7075985 -1.5631755 -2.3043925) to (2.7075985 1.5631755 2.3043925) 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) = 0.30521526 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00012043647 estimated relative force accuracy = 3.6269085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0819695 -3.2109922 -64991.655 -64953.437 -131578.64 -5.3425745e-11 -3.1804661 2.2178557e-10 -74.047239 -64141.777 -64104.058 -129858.03 -5.2727111e-11 -3.138876 2.1888534e-10 Loop time of 8.61e-07 on 1 procs for 0 steps with 10 atoms 232.3% 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 | | 8.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7082734 -1.5631755 -2.3043925) to (2.7082734 1.5631755 2.3043925) with tilt (0 0 0) triclinic box = (-2.7082734 -1.5635651 -2.3043925) to (2.7082734 1.5635651 2.3043925) with tilt (0 0 0) triclinic box = (-2.7082734 -1.5635651 -2.3049669) to (2.7082734 1.5635651 2.3049669) with tilt (0 0 0) triclinic box = (-2.7082734 -1.5635651 -2.3049669) to (2.7082734 1.5635651 2.3049669) with tilt (0 0 0) triclinic box = (-2.7082734 -1.5635651 -2.3049669) to (2.7082734 1.5635651 2.3049669) with tilt (0 0 0) triclinic box = (-2.7082734 -1.5635651 -2.3049669) to (2.7082734 1.5635651 2.3049669) 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) = 0.30520307 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00012050277 estimated relative force accuracy = 3.628905e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0721588 -3.2106773 -65578.295 -65540.15 -133360.17 -3.895781e-10 -3.205433 2.8260646e-10 -74.039977 -64720.745 -64683.099 -131616.25 -3.8448369e-10 -3.1635164 2.7891089e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7089483 -1.5635651 -2.3049669) to (2.7089483 1.5635651 2.3049669) with tilt (0 0 0) triclinic box = (-2.7089483 -1.5639548 -2.3049669) to (2.7089483 1.5639548 2.3049669) with tilt (0 0 0) triclinic box = (-2.7089483 -1.5639548 -2.3055413) to (2.7089483 1.5639548 2.3055413) with tilt (0 0 0) triclinic box = (-2.7089483 -1.5639548 -2.3055413) to (2.7089483 1.5639548 2.3055413) with tilt (0 0 0) triclinic box = (-2.7089483 -1.5639548 -2.3055413) to (2.7089483 1.5639548 2.3055413) with tilt (0 0 0) triclinic box = (-2.7089483 -1.5639548 -2.3055413) to (2.7089483 1.5639548 2.3055413) 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) = 0.30519089 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00012056912 estimated relative force accuracy = 3.6309034e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0623315 -3.2103534 -66160.644 -66122.62 -135136.16 7.2134274e-11 -3.2404376 -1.0433956e-10 -74.03251 -65295.479 -65257.952 -133369.02 7.1190993e-11 -3.1980633 -1.0297514e-10 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7096231 -1.5639548 -2.3055413) to (2.7096231 1.5639548 2.3055413) with tilt (0 0 0) triclinic box = (-2.7096231 -1.5643444 -2.3055413) to (2.7096231 1.5643444 2.3055413) with tilt (0 0 0) triclinic box = (-2.7096231 -1.5643444 -2.3061156) to (2.7096231 1.5643444 2.3061156) with tilt (0 0 0) triclinic box = (-2.7096231 -1.5643444 -2.3061156) to (2.7096231 1.5643444 2.3061156) with tilt (0 0 0) triclinic box = (-2.7096231 -1.5643444 -2.3061156) to (2.7096231 1.5643444 2.3061156) with tilt (0 0 0) triclinic box = (-2.7096231 -1.5643444 -2.3061156) to (2.7096231 1.5643444 2.3061156) 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) = 0.30517871 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00012063554 estimated relative force accuracy = 3.6329035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0524873 -3.2100251 -66739.771 -66701.85 -136907.72 -7.2470884e-11 -3.2668781 3.6012084e-10 -74.024938 -65867.033 -65829.608 -135117.41 -7.1523202e-11 -3.224158 3.5541164e-10 Loop time of 9.32e-07 on 1 procs for 0 steps with 10 atoms 214.6% 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 | | 9.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.710298 -1.5643444 -2.3061156) to (2.710298 1.5643444 2.3061156) with tilt (0 0 0) triclinic box = (-2.710298 -1.564734 -2.3061156) to (2.710298 1.564734 2.3061156) with tilt (0 0 0) triclinic box = (-2.710298 -1.564734 -2.30669) to (2.710298 1.564734 2.30669) with tilt (0 0 0) triclinic box = (-2.710298 -1.564734 -2.30669) to (2.710298 1.564734 2.30669) with tilt (0 0 0) triclinic box = (-2.710298 -1.564734 -2.30669) to (2.710298 1.564734 2.30669) with tilt (0 0 0) triclinic box = (-2.710298 -1.564734 -2.30669) to (2.710298 1.564734 2.30669) 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) = 0.30516653 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00012070202 estimated relative force accuracy = 3.6349054e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0426281 -3.2096931 -67315.515 -67277.669 -138674.24 1.6966745e-10 -3.2985429 1.1618342e-10 -74.017281 -66435.248 -66397.896 -136860.83 1.6744875e-10 -3.2554087 1.1466412e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7272 Ave neighs/atom = 727.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7109729 -1.564734 -2.30669) to (2.7109729 1.564734 2.30669) with tilt (0 0 0) triclinic box = (-2.7109729 -1.5651236 -2.30669) to (2.7109729 1.5651236 2.30669) with tilt (0 0 0) triclinic box = (-2.7109729 -1.5651236 -2.3072644) to (2.7109729 1.5651236 2.3072644) with tilt (0 0 0) triclinic box = (-2.7109729 -1.5651236 -2.3072644) to (2.7109729 1.5651236 2.3072644) with tilt (0 0 0) triclinic box = (-2.7109729 -1.5651236 -2.3072644) to (2.7109729 1.5651236 2.3072644) with tilt (0 0 0) triclinic box = (-2.7109729 -1.5651236 -2.3072644) to (2.7109729 1.5651236 2.3072644) 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) = 0.30515435 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00012076855 estimated relative force accuracy = 3.6369091e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0327537 -3.2093628 -67888.83 -67851.036 -140437.2 1.0961432e-10 -3.3247384 -3.5406581e-11 -74.009665 -67001.066 -66963.766 -138600.74 1.0818093e-10 -3.2812617 -3.4943578e-11 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7266 ave 7266 max 7266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7266 Ave neighs/atom = 726.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7116478 -1.5651236 -2.3072644) to (2.7116478 1.5651236 2.3072644) with tilt (0 0 0) triclinic box = (-2.7116478 -1.5655132 -2.3072644) to (2.7116478 1.5655132 2.3072644) with tilt (0 0 0) triclinic box = (-2.7116478 -1.5655132 -2.3078387) to (2.7116478 1.5655132 2.3078387) with tilt (0 0 0) triclinic box = (-2.7116478 -1.5655132 -2.3078387) to (2.7116478 1.5655132 2.3078387) with tilt (0 0 0) triclinic box = (-2.7116478 -1.5655132 -2.3078387) to (2.7116478 1.5655132 2.3078387) with tilt (0 0 0) triclinic box = (-2.7116478 -1.5655132 -2.3078387) to (2.7116478 1.5655132 2.3078387) 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) = 0.30514217 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00012083515 estimated relative force accuracy = 3.6389146e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.022863 -3.2090222 -68457.591 -68419.924 -142194.36 -8.0157771e-11 -3.3531989 1.6732624e-10 -74.001812 -67562.39 -67525.215 -140334.93 -7.9109569e-11 -3.30935 1.6513816e-10 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7266 ave 7266 max 7266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7266 Ave neighs/atom = 726.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7123226 -1.5655132 -2.3078387) to (2.7123226 1.5655132 2.3078387) with tilt (0 0 0) triclinic box = (-2.7123226 -1.5659029 -2.3078387) to (2.7123226 1.5659029 2.3078387) with tilt (0 0 0) triclinic box = (-2.7123226 -1.5659029 -2.3084131) to (2.7123226 1.5659029 2.3084131) with tilt (0 0 0) triclinic box = (-2.7123226 -1.5659029 -2.3084131) to (2.7123226 1.5659029 2.3084131) with tilt (0 0 0) triclinic box = (-2.7123226 -1.5659029 -2.3084131) to (2.7123226 1.5659029 2.3084131) with tilt (0 0 0) triclinic box = (-2.7123226 -1.5659029 -2.3084131) to (2.7123226 1.5659029 2.3084131) 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) = 0.30513 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001209018 estimated relative force accuracy = 3.6409218e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.012956 -3.2086789 -69023.603 -68985.927 -143947.41 -3.140721e-12 -3.3922261 1.900321e-10 -73.993894 -68121 -68083.816 -142065.05 -3.0996507e-12 -3.3478669 1.875471e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 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 | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7266 ave 7266 max 7266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7266 Ave neighs/atom = 726.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.7129975 -1.5659029 -2.3084131) to (2.7129975 1.5659029 2.3084131) with tilt (0 0 0) triclinic box = (-2.7129975 -1.5662925 -2.3084131) to (2.7129975 1.5662925 2.3084131) with tilt (0 0 0) triclinic box = (-2.7129975 -1.5662925 -2.3089875) to (2.7129975 1.5662925 2.3089875) with tilt (0 0 0) triclinic box = (-2.7129975 -1.5662925 -2.3089875) to (2.7129975 1.5662925 2.3089875) with tilt (0 0 0) triclinic box = (-2.7129975 -1.5662925 -2.3089875) to (2.7129975 1.5662925 2.3089875) with tilt (0 0 0) triclinic box = (-2.7129975 -1.5662925 -2.3089875) to (2.7129975 1.5662925 2.3089875) 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) = 0.30511782 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00012096851 estimated relative force accuracy = 3.6429309e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 6.937 | 6.937 | 6.937 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0030359 -3.2083369 -69586.956 -69549.507 -145696.03 -2.2943169e-10 -3.412697 -1.0497734e-10 -73.986007 -68676.986 -68640.026 -143790.8 -2.2643147e-10 -3.36807 -1.0360458e-10 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7266 ave 7266 max 7266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7266 Ave neighs/atom = 726.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 52882.21218744226644 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (-2.6860025 -1.5662925 -2.3089875) to (2.6860025 1.5662925 2.3089875) with tilt (0 0 0) triclinic box = (-2.6860025 -1.5507075 -2.3089875) to (2.6860025 1.5507075 2.3089875) with tilt (0 0 0) triclinic box = (-2.6860025 -1.5507075 -2.2860125) to (2.6860025 1.5507075 2.2860125) with tilt (0 0 0) triclinic box = (-2.6860025 -1.5507075 -2.2860125) to (2.6860025 1.5507075 2.2860125) with tilt (0 0 0) triclinic box = (-2.6860025 -1.5507075 -2.2860125) to (2.6860025 1.5507075 2.2860125) with tilt (0 0 0) triclinic box = (-2.6860025 -1.5507075 -2.2860125) to (2.6860025 1.5507075 2.2860125) with tilt (0 0 0) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30560611 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011834639 estimated relative force accuracy = 3.5639663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 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) = 8.062 | 8.062 | 8.062 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 -3.219217 -44384.618 -44343.565 -72020.522 -1.1931193e-10 -2.090517 -4.5236583e-12 -74.236909 -43804.212 -43763.696 -71078.728 -1.1775172e-10 -2.0631799 -4.4645036e-12 159 0 -3.2239563 -2343.915 -2332.6814 814.07668 1.3616906e-11 -3.0086343 -6.9639292e-11 -74.3462 -2313.2643 -2302.1775 803.43121 1.3438841e-11 -2.9692912 -6.8728638e-11 Loop time of 0.0854066 on 1 procs for 159 steps with 10 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.236909033019 -74.3461996506576 -74.3461996506576 Force two-norm initial, final = 104.72254 3.649877 Force max component initial, final = 78.962416 2.5130573 Final line search alpha, max atom move = 4.8574425e-09 1.2207031e-08 Iterations, force evaluations = 159 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029114 | 0.029114 | 0.029114 | 0.0 | 34.09 Bond | 7.0121e-05 | 7.0121e-05 | 7.0121e-05 | 0.0 | 0.08 Kspace | 0.018115 | 0.018115 | 0.018115 | 0.0 | 21.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033949 | 0.0033949 | 0.0033949 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1669e-05 | 3.1669e-05 | 3.1669e-05 | 0.0 | 0.04 Other | | 0.03468 | | | 40.61 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7356 ave 7356 max 7356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7356 Ave neighs/atom = 735.6 Ave special neighs/atom = 0.8 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) = 0.30616658 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011561208 estimated relative force accuracy = 3.4816236e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 159 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) = 6.937 | 6.937 | 6.937 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 159 1.6117556 -3.2239564 -2344.1576 -2332.924 814.01664 2.7195218e-10 -3.0085863 -5.7499004e-11 -74.346202 -2313.5037 -2302.417 803.37196 2.6839594e-10 -2.9692439 -5.6747105e-11 206 0.0041946421 -3.2382555 30283.984 30298.278 23323.248 2.4318368e-12 -0.39434436 3.2132511e-11 -74.675946 29887.969 29902.075 23018.256 2.4000363e-12 -0.38918762 3.1712323e-11 Loop time of 0.0142767 on 1 procs for 47 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.3462016533414 -74.6759482470093 -74.6759463850751 Force two-norm initial, final = 76.62418 0.22334565 Force max component initial, final = 37.167968 0.096730746 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 47 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079419 | 0.0079419 | 0.0079419 | 0.0 | 55.63 Bond | 1.6583e-05 | 1.6583e-05 | 1.6583e-05 | 0.0 | 0.12 Kspace | 0.0051611 | 0.0051611 | 0.0051611 | 0.0 | 36.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000994 | 0.000994 | 0.000994 | 0.0 | 6.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001631 | | | 1.14 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7716 ave 7716 max 7716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7716 Ave neighs/atom = 771.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (-2.6337547 -1.5282238 -2.2683909) to (2.6337547 1.5282238 2.2683909) with tilt (6.6312572e-17 -1.7219052e-05 -3.3148885e-17) triclinic box = (-2.6337547 -1.5205827 -2.2683909) to (2.6337547 1.5205827 2.2683909) with tilt (6.6312572e-17 -1.7219052e-05 -3.3148885e-17) triclinic box = (-2.6337547 -1.5205827 -2.2570489) to (2.6337547 1.5205827 2.2570489) with tilt (6.6312572e-17 -1.7219052e-05 -3.3148885e-17) triclinic box = (-2.6337547 -1.5205827 -2.2570489) to (2.6337547 1.5205827 2.2570489) with tilt (6.5981009e-17 -1.7219052e-05 -3.3148885e-17) triclinic box = (-2.6337547 -1.5205827 -2.2570489) to (2.6337547 1.5205827 2.2570489) with tilt (6.5981009e-17 -1.7132956e-05 -3.3148885e-17) triclinic box = (-2.6337547 -1.5205827 -2.2570489) to (2.6337547 1.5205827 2.2570489) with tilt (6.5981009e-17 -1.7132956e-05 -3.2983141e-17) 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) = 0.30640928 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011441065 estimated relative force accuracy = 3.4454428e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.25823221 -3.2352999 53459.115 53474.237 71314.018 -2.9182737e-10 -0.0037878099 -5.3132027e-11 -74.607788 52760.045 52774.969 70381.464 -2.8801122e-10 -0.0037382777 -5.2437233e-11 Loop time of 9.32e-07 on 1 procs for 0 steps with 10 atoms 107.3% 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 | | 9.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7932 ave 7932 max 7932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7932 Ave neighs/atom = 793.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6344164 -1.5205827 -2.2570489) to (2.6344164 1.5205827 2.2570489) with tilt (6.5981009e-17 -1.7132956e-05 -3.2983141e-17) triclinic box = (-2.6344164 -1.5209647 -2.2570489) to (2.6344164 1.5209647 2.2570489) with tilt (6.5981009e-17 -1.7132956e-05 -3.2983141e-17) triclinic box = (-2.6344164 -1.5209647 -2.257616) to (2.6344164 1.5209647 2.257616) with tilt (6.5981009e-17 -1.7132956e-05 -3.2983141e-17) triclinic box = (-2.6344164 -1.5209647 -2.257616) to (2.6344164 1.5209647 2.257616) with tilt (6.5997587e-17 -1.7132956e-05 -3.2983141e-17) triclinic box = (-2.6344164 -1.5209647 -2.257616) to (2.6344164 1.5209647 2.257616) with tilt (6.5997587e-17 -1.7137261e-05 -3.2983141e-17) triclinic box = (-2.6344164 -1.5209647 -2.257616) to (2.6344164 1.5209647 2.257616) with tilt (6.5997587e-17 -1.7137261e-05 -3.2991428e-17) 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) = 0.30639713 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011447016 estimated relative force accuracy = 3.4472348e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.24519454 -3.2354966 52244.335 52259.357 68847.602 2.2984824e-10 -0.040543856 7.9109685e-11 -74.612325 51561.149 51575.975 67947.301 2.2684257e-10 -0.040013675 7.8075189e-11 Loop time of 9.02e-07 on 1 procs for 0 steps with 10 atoms 110.9% 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 | | 9.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7932 ave 7932 max 7932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7932 Ave neighs/atom = 793.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6350782 -1.5209647 -2.257616) to (2.6350782 1.5209647 2.257616) with tilt (6.5997587e-17 -1.7137261e-05 -3.2991428e-17) triclinic box = (-2.6350782 -1.5213468 -2.257616) to (2.6350782 1.5213468 2.257616) with tilt (6.5997587e-17 -1.7137261e-05 -3.2991428e-17) triclinic box = (-2.6350782 -1.5213468 -2.2581831) to (2.6350782 1.5213468 2.2581831) with tilt (6.5997587e-17 -1.7137261e-05 -3.2991428e-17) triclinic box = (-2.6350782 -1.5213468 -2.2581831) to (2.6350782 1.5213468 2.2581831) with tilt (6.6014165e-17 -1.7137261e-05 -3.2991428e-17) triclinic box = (-2.6350782 -1.5213468 -2.2581831) to (2.6350782 1.5213468 2.2581831) with tilt (6.6014165e-17 -1.7141566e-05 -3.2991428e-17) triclinic box = (-2.6350782 -1.5213468 -2.2581831) to (2.6350782 1.5213468 2.2581831) with tilt (6.6014165e-17 -1.7141566e-05 -3.2999716e-17) 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) = 0.30638498 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011452973 estimated relative force accuracy = 3.4490287e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.2321574 -3.2356907 51034.01 51049.044 66387.047 -1.2617774e-10 -0.056068298 -2.2550859e-10 -74.616802 50366.652 50381.489 65518.921 -1.2452774e-10 -0.055335108 -2.2255967e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7908 ave 7908 max 7908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7908 Ave neighs/atom = 790.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6357399 -1.5213468 -2.2581831) to (2.6357399 1.5213468 2.2581831) with tilt (6.6014165e-17 -1.7141566e-05 -3.2999716e-17) triclinic box = (-2.6357399 -1.5217289 -2.2581831) to (2.6357399 1.5217289 2.2581831) with tilt (6.6014165e-17 -1.7141566e-05 -3.2999716e-17) triclinic box = (-2.6357399 -1.5217289 -2.2587502) to (2.6357399 1.5217289 2.2587502) with tilt (6.6014165e-17 -1.7141566e-05 -3.2999716e-17) triclinic box = (-2.6357399 -1.5217289 -2.2587502) to (2.6357399 1.5217289 2.2587502) with tilt (6.6030743e-17 -1.7141566e-05 -3.2999716e-17) triclinic box = (-2.6357399 -1.5217289 -2.2587502) to (2.6357399 1.5217289 2.2587502) with tilt (6.6030743e-17 -1.7145871e-05 -3.2999716e-17) triclinic box = (-2.6357399 -1.5217289 -2.2587502) to (2.6357399 1.5217289 2.2587502) with tilt (6.6030743e-17 -1.7145871e-05 -3.3008003e-17) 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) = 0.30637283 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011458935 estimated relative force accuracy = 3.4508243e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.21912053 -3.2358804 49829.828 49844.789 63934.141 1.1417252e-10 -0.074853353 6.0315787e-11 -74.621176 49178.217 49192.982 63098.091 1.1267952e-10 -0.073874516 5.9527053e-11 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7908 ave 7908 max 7908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7908 Ave neighs/atom = 790.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6364016 -1.5217289 -2.2587502) to (2.6364016 1.5217289 2.2587502) with tilt (6.6030743e-17 -1.7145871e-05 -3.3008003e-17) triclinic box = (-2.6364016 -1.5221109 -2.2587502) to (2.6364016 1.5221109 2.2587502) with tilt (6.6030743e-17 -1.7145871e-05 -3.3008003e-17) triclinic box = (-2.6364016 -1.5221109 -2.2593173) to (2.6364016 1.5221109 2.2593173) with tilt (6.6030743e-17 -1.7145871e-05 -3.3008003e-17) triclinic box = (-2.6364016 -1.5221109 -2.2593173) to (2.6364016 1.5221109 2.2593173) with tilt (6.6047321e-17 -1.7145871e-05 -3.3008003e-17) triclinic box = (-2.6364016 -1.5221109 -2.2593173) to (2.6364016 1.5221109 2.2593173) with tilt (6.6047321e-17 -1.7150175e-05 -3.3008003e-17) triclinic box = (-2.6364016 -1.5221109 -2.2593173) to (2.6364016 1.5221109 2.2593173) with tilt (6.6047321e-17 -1.7150175e-05 -3.301629e-17) 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) = 0.30636069 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011464904 estimated relative force accuracy = 3.4526217e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.20608457 -3.2360628 48632.507 48647.409 61488.964 4.5573279e-11 -0.10264818 -3.4332929e-11 -74.625381 47996.552 48011.26 60684.889 4.4977329e-11 -0.10130588 -3.3883967e-11 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7908 ave 7908 max 7908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7908 Ave neighs/atom = 790.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6370634 -1.5221109 -2.2593173) to (2.6370634 1.5221109 2.2593173) with tilt (6.6047321e-17 -1.7150175e-05 -3.301629e-17) triclinic box = (-2.6370634 -1.522493 -2.2593173) to (2.6370634 1.522493 2.2593173) with tilt (6.6047321e-17 -1.7150175e-05 -3.301629e-17) triclinic box = (-2.6370634 -1.522493 -2.2598844) to (2.6370634 1.522493 2.2598844) with tilt (6.6047321e-17 -1.7150175e-05 -3.301629e-17) triclinic box = (-2.6370634 -1.522493 -2.2598844) to (2.6370634 1.522493 2.2598844) with tilt (6.60639e-17 -1.7150175e-05 -3.301629e-17) triclinic box = (-2.6370634 -1.522493 -2.2598844) to (2.6370634 1.522493 2.2598844) with tilt (6.60639e-17 -1.715448e-05 -3.301629e-17) triclinic box = (-2.6370634 -1.522493 -2.2598844) to (2.6370634 1.522493 2.2598844) with tilt (6.60639e-17 -1.715448e-05 -3.3024577e-17) 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) = 0.30634854 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011470878 estimated relative force accuracy = 3.4544209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.19304844 -3.2362405 47440.924 47455.809 59050.596 5.1182298e-11 -0.1014657 -1.8431377e-10 -74.62948 46820.551 46835.242 58278.407 5.0513001e-11 -0.10013886 -1.8190355e-10 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7884 ave 7884 max 7884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7884 Ave neighs/atom = 788.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6377251 -1.522493 -2.2598844) to (2.6377251 1.522493 2.2598844) with tilt (6.60639e-17 -1.715448e-05 -3.3024577e-17) triclinic box = (-2.6377251 -1.522875 -2.2598844) to (2.6377251 1.522875 2.2598844) with tilt (6.60639e-17 -1.715448e-05 -3.3024577e-17) triclinic box = (-2.6377251 -1.522875 -2.2604515) to (2.6377251 1.522875 2.2604515) with tilt (6.60639e-17 -1.715448e-05 -3.3024577e-17) triclinic box = (-2.6377251 -1.522875 -2.2604515) to (2.6377251 1.522875 2.2604515) with tilt (6.6080478e-17 -1.715448e-05 -3.3024577e-17) triclinic box = (-2.6377251 -1.522875 -2.2604515) to (2.6377251 1.522875 2.2604515) with tilt (6.6080478e-17 -1.7158785e-05 -3.3024577e-17) triclinic box = (-2.6377251 -1.522875 -2.2604515) to (2.6377251 1.522875 2.2604515) with tilt (6.6080478e-17 -1.7158785e-05 -3.3032864e-17) 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) = 0.3063364 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011476859 estimated relative force accuracy = 3.456222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.18001293 -3.2364136 46255.073 46269.911 56618.864 5.7351729e-12 -0.13562587 -8.1419836e-12 -74.633472 45650.208 45664.851 55878.474 5.6601756e-12 -0.13385233 -8.035513e-12 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7818 Ave neighs/atom = 781.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6383869 -1.522875 -2.2604515) to (2.6383869 1.522875 2.2604515) with tilt (6.6080478e-17 -1.7158785e-05 -3.3032864e-17) triclinic box = (-2.6383869 -1.5232571 -2.2604515) to (2.6383869 1.5232571 2.2604515) with tilt (6.6080478e-17 -1.7158785e-05 -3.3032864e-17) triclinic box = (-2.6383869 -1.5232571 -2.2610186) to (2.6383869 1.5232571 2.2610186) with tilt (6.6080478e-17 -1.7158785e-05 -3.3032864e-17) triclinic box = (-2.6383869 -1.5232571 -2.2610186) to (2.6383869 1.5232571 2.2610186) with tilt (6.6097056e-17 -1.7158785e-05 -3.3032864e-17) triclinic box = (-2.6383869 -1.5232571 -2.2610186) to (2.6383869 1.5232571 2.2610186) with tilt (6.6097056e-17 -1.716309e-05 -3.3032864e-17) triclinic box = (-2.6383869 -1.5232571 -2.2610186) to (2.6383869 1.5232571 2.2610186) with tilt (6.6097056e-17 -1.716309e-05 -3.3041152e-17) 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) = 0.30632426 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011482845 estimated relative force accuracy = 3.4580247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.16697754 -3.2365804 45075.429 45090.247 54194.975 -3.5895029e-10 -0.1434219 -3.7539944e-10 -74.637319 44485.99 44500.613 53486.282 -3.5425639e-10 -0.14154641 -3.7049044e-10 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7818 Ave neighs/atom = 781.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6390486 -1.5232571 -2.2610186) to (2.6390486 1.5232571 2.2610186) with tilt (6.6097056e-17 -1.716309e-05 -3.3041152e-17) triclinic box = (-2.6390486 -1.5236391 -2.2610186) to (2.6390486 1.5236391 2.2610186) with tilt (6.6097056e-17 -1.716309e-05 -3.3041152e-17) triclinic box = (-2.6390486 -1.5236391 -2.2615857) to (2.6390486 1.5236391 2.2615857) with tilt (6.6097056e-17 -1.716309e-05 -3.3041152e-17) triclinic box = (-2.6390486 -1.5236391 -2.2615857) to (2.6390486 1.5236391 2.2615857) with tilt (6.6113634e-17 -1.716309e-05 -3.3041152e-17) triclinic box = (-2.6390486 -1.5236391 -2.2615857) to (2.6390486 1.5236391 2.2615857) with tilt (6.6113634e-17 -1.7167394e-05 -3.3041152e-17) triclinic box = (-2.6390486 -1.5236391 -2.2615857) to (2.6390486 1.5236391 2.2615857) with tilt (6.6113634e-17 -1.7167394e-05 -3.3049439e-17) 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) = 0.30631212 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011488838 estimated relative force accuracy = 3.4598293e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.15394289 -3.2367421 43901.979 43916.73 51778.126 -7.5086651e-11 -0.16892528 -1.8145237e-10 -74.641047 43327.885 43342.443 51101.038 -7.4104763e-11 -0.16671629 -1.7907957e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7818 Ave neighs/atom = 781.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6397104 -1.5236391 -2.2615857) to (2.6397104 1.5236391 2.2615857) with tilt (6.6113634e-17 -1.7167394e-05 -3.3049439e-17) triclinic box = (-2.6397104 -1.5240212 -2.2615857) to (2.6397104 1.5240212 2.2615857) with tilt (6.6113634e-17 -1.7167394e-05 -3.3049439e-17) triclinic box = (-2.6397104 -1.5240212 -2.2621528) to (2.6397104 1.5240212 2.2621528) with tilt (6.6113634e-17 -1.7167394e-05 -3.3049439e-17) triclinic box = (-2.6397104 -1.5240212 -2.2621528) to (2.6397104 1.5240212 2.2621528) with tilt (6.6130212e-17 -1.7167394e-05 -3.3049439e-17) triclinic box = (-2.6397104 -1.5240212 -2.2621528) to (2.6397104 1.5240212 2.2621528) with tilt (6.6130212e-17 -1.7171699e-05 -3.3049439e-17) triclinic box = (-2.6397104 -1.5240212 -2.2621528) to (2.6397104 1.5240212 2.2621528) with tilt (6.6130212e-17 -1.7171699e-05 -3.3057726e-17) 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) = 0.30629999 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011494836 estimated relative force accuracy = 3.4616357e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.14090875 -3.2368979 42734.667 42749.369 49368.047 -3.8064548e-11 -0.1879069 3.9513161e-10 -74.644638 42175.837 42190.347 48722.475 -3.7566788e-11 -0.18544969 3.8996458e-10 Loop time of 7.22e-07 on 1 procs for 0 steps with 10 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7818 Ave neighs/atom = 781.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6403721 -1.5240212 -2.2621528) to (2.6403721 1.5240212 2.2621528) with tilt (6.6130212e-17 -1.7171699e-05 -3.3057726e-17) triclinic box = (-2.6403721 -1.5244032 -2.2621528) to (2.6403721 1.5244032 2.2621528) with tilt (6.6130212e-17 -1.7171699e-05 -3.3057726e-17) triclinic box = (-2.6403721 -1.5244032 -2.2627199) to (2.6403721 1.5244032 2.2627199) with tilt (6.6130212e-17 -1.7171699e-05 -3.3057726e-17) triclinic box = (-2.6403721 -1.5244032 -2.2627199) to (2.6403721 1.5244032 2.2627199) with tilt (6.614679e-17 -1.7171699e-05 -3.3057726e-17) triclinic box = (-2.6403721 -1.5244032 -2.2627199) to (2.6403721 1.5244032 2.2627199) with tilt (6.614679e-17 -1.7176004e-05 -3.3057726e-17) triclinic box = (-2.6403721 -1.5244032 -2.2627199) to (2.6403721 1.5244032 2.2627199) with tilt (6.614679e-17 -1.7176004e-05 -3.3066013e-17) 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) = 0.30628785 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001150084 estimated relative force accuracy = 3.4634439e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.12787422 -3.2370491 41572.867 41587.564 46964.972 1.7057848e-10 -0.20852393 2.9613701e-10 -74.648127 41029.23 41043.735 46350.824 1.6834788e-10 -0.20579711 2.9226451e-10 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7818 Ave neighs/atom = 781.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6410339 -1.5244032 -2.2627199) to (2.6410339 1.5244032 2.2627199) with tilt (6.614679e-17 -1.7176004e-05 -3.3066013e-17) triclinic box = (-2.6410339 -1.5247853 -2.2627199) to (2.6410339 1.5247853 2.2627199) with tilt (6.614679e-17 -1.7176004e-05 -3.3066013e-17) triclinic box = (-2.6410339 -1.5247853 -2.263287) to (2.6410339 1.5247853 2.263287) with tilt (6.614679e-17 -1.7176004e-05 -3.3066013e-17) triclinic box = (-2.6410339 -1.5247853 -2.263287) to (2.6410339 1.5247853 2.263287) with tilt (6.6163368e-17 -1.7176004e-05 -3.3066013e-17) triclinic box = (-2.6410339 -1.5247853 -2.263287) to (2.6410339 1.5247853 2.263287) with tilt (6.6163368e-17 -1.7180309e-05 -3.3066013e-17) triclinic box = (-2.6410339 -1.5247853 -2.263287) to (2.6410339 1.5247853 2.263287) with tilt (6.6163368e-17 -1.7180309e-05 -3.3074301e-17) 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) = 0.30627572 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001150685 estimated relative force accuracy = 3.4652538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.1148407 -3.2371948 40417.398 40432.026 44569.254 9.9354541e-11 -0.22601751 1.5662165e-10 -74.651486 39888.87 39903.307 43986.434 9.8055308e-11 -0.22306194 1.5457355e-10 Loop time of 7.42e-07 on 1 procs for 0 steps with 10 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7818 Ave neighs/atom = 781.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6416956 -1.5247853 -2.263287) to (2.6416956 1.5247853 2.263287) with tilt (6.6163368e-17 -1.7180309e-05 -3.3074301e-17) triclinic box = (-2.6416956 -1.5251674 -2.263287) to (2.6416956 1.5251674 2.263287) with tilt (6.6163368e-17 -1.7180309e-05 -3.3074301e-17) triclinic box = (-2.6416956 -1.5251674 -2.2638541) to (2.6416956 1.5251674 2.2638541) with tilt (6.6163368e-17 -1.7180309e-05 -3.3074301e-17) triclinic box = (-2.6416956 -1.5251674 -2.2638541) to (2.6416956 1.5251674 2.2638541) with tilt (6.6179947e-17 -1.7180309e-05 -3.3074301e-17) triclinic box = (-2.6416956 -1.5251674 -2.2638541) to (2.6416956 1.5251674 2.2638541) with tilt (6.6179947e-17 -1.7184613e-05 -3.3074301e-17) triclinic box = (-2.6416956 -1.5251674 -2.2638541) to (2.6416956 1.5251674 2.2638541) with tilt (6.6179947e-17 -1.7184613e-05 -3.3082588e-17) 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) = 0.30626358 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011512866 estimated relative force accuracy = 3.4670655e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.10180799 -3.2373341 39268.056 39282.683 42180.484 -3.8863993e-12 -0.24953599 1.0590619e-10 -74.654698 38754.558 38768.994 41628.901 -3.8355778e-12 -0.24627288 1.0452128e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7818 Ave neighs/atom = 781.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6423574 -1.5251674 -2.2638541) to (2.6423574 1.5251674 2.2638541) with tilt (6.6179947e-17 -1.7184613e-05 -3.3082588e-17) triclinic box = (-2.6423574 -1.5255494 -2.2638541) to (2.6423574 1.5255494 2.2638541) with tilt (6.6179947e-17 -1.7184613e-05 -3.3082588e-17) triclinic box = (-2.6423574 -1.5255494 -2.2644212) to (2.6423574 1.5255494 2.2644212) with tilt (6.6179947e-17 -1.7184613e-05 -3.3082588e-17) triclinic box = (-2.6423574 -1.5255494 -2.2644212) to (2.6423574 1.5255494 2.2644212) with tilt (6.6196525e-17 -1.7184613e-05 -3.3082588e-17) triclinic box = (-2.6423574 -1.5255494 -2.2644212) to (2.6423574 1.5255494 2.2644212) with tilt (6.6196525e-17 -1.7188918e-05 -3.3082588e-17) triclinic box = (-2.6423574 -1.5255494 -2.2644212) to (2.6423574 1.5255494 2.2644212) with tilt (6.6196525e-17 -1.7188918e-05 -3.3090875e-17) 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) = 0.30625145 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011518888 estimated relative force accuracy = 3.468879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.08877506 -3.2374706 38123.965 38138.551 39798.138 2.1326362e-12 -0.27065239 3.9491353e-10 -74.657845 37625.428 37639.823 39277.708 2.1047483e-12 -0.26711314 3.8974935e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7818 Ave neighs/atom = 781.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6430191 -1.5255494 -2.2644212) to (2.6430191 1.5255494 2.2644212) with tilt (6.6196525e-17 -1.7188918e-05 -3.3090875e-17) triclinic box = (-2.6430191 -1.5259315 -2.2644212) to (2.6430191 1.5259315 2.2644212) with tilt (6.6196525e-17 -1.7188918e-05 -3.3090875e-17) triclinic box = (-2.6430191 -1.5259315 -2.2649883) to (2.6430191 1.5259315 2.2649883) with tilt (6.6196525e-17 -1.7188918e-05 -3.3090875e-17) triclinic box = (-2.6430191 -1.5259315 -2.2649883) to (2.6430191 1.5259315 2.2649883) with tilt (6.6213103e-17 -1.7188918e-05 -3.3090875e-17) triclinic box = (-2.6430191 -1.5259315 -2.2649883) to (2.6430191 1.5259315 2.2649883) with tilt (6.6213103e-17 -1.7193223e-05 -3.3090875e-17) triclinic box = (-2.6430191 -1.5259315 -2.2649883) to (2.6430191 1.5259315 2.2649883) with tilt (6.6213103e-17 -1.7193223e-05 -3.3099162e-17) 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) = 0.30623932 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011524916 estimated relative force accuracy = 3.4706943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.075741291 -3.2376006 36985.22 36999.73 37423.249 2.4159081e-11 -0.28889707 1.578694e-11 -74.660844 36501.574 36515.894 36933.875 2.3843159e-11 -0.28511924 1.5580498e-11 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7818 Ave neighs/atom = 781.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6436809 -1.5259315 -2.2649883) to (2.6436809 1.5259315 2.2649883) with tilt (6.6213103e-17 -1.7193223e-05 -3.3099162e-17) triclinic box = (-2.6436809 -1.5263135 -2.2649883) to (2.6436809 1.5263135 2.2649883) with tilt (6.6213103e-17 -1.7193223e-05 -3.3099162e-17) triclinic box = (-2.6436809 -1.5263135 -2.2655554) to (2.6436809 1.5263135 2.2655554) with tilt (6.6213103e-17 -1.7193223e-05 -3.3099162e-17) triclinic box = (-2.6436809 -1.5263135 -2.2655554) to (2.6436809 1.5263135 2.2655554) with tilt (6.6229681e-17 -1.7193223e-05 -3.3099162e-17) triclinic box = (-2.6436809 -1.5263135 -2.2655554) to (2.6436809 1.5263135 2.2655554) with tilt (6.6229681e-17 -1.7197528e-05 -3.3099162e-17) triclinic box = (-2.6436809 -1.5263135 -2.2655554) to (2.6436809 1.5263135 2.2655554) with tilt (6.6229681e-17 -1.7197528e-05 -3.3107449e-17) 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) = 0.3062272 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001153095 estimated relative force accuracy = 3.4725114e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.062710606 -3.2377096 35859.42 35873.909 35060.824 2.9382594e-12 -0.29001125 9.046284e-12 -74.663358 35390.496 35404.795 34602.343 2.8998366e-12 -0.28621885 8.9279882e-12 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7818 Ave neighs/atom = 781.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6443426 -1.5263135 -2.2655554) to (2.6443426 1.5263135 2.2655554) with tilt (6.6229681e-17 -1.7197528e-05 -3.3107449e-17) triclinic box = (-2.6443426 -1.5266956 -2.2655554) to (2.6443426 1.5266956 2.2655554) with tilt (6.6229681e-17 -1.7197528e-05 -3.3107449e-17) triclinic box = (-2.6443426 -1.5266956 -2.2661225) to (2.6443426 1.5266956 2.2661225) with tilt (6.6229681e-17 -1.7197528e-05 -3.3107449e-17) triclinic box = (-2.6443426 -1.5266956 -2.2661225) to (2.6443426 1.5266956 2.2661225) with tilt (6.6246259e-17 -1.7197528e-05 -3.3107449e-17) triclinic box = (-2.6443426 -1.5266956 -2.2661225) to (2.6443426 1.5266956 2.2661225) with tilt (6.6246259e-17 -1.7201833e-05 -3.3107449e-17) triclinic box = (-2.6443426 -1.5266956 -2.2661225) to (2.6443426 1.5266956 2.2661225) with tilt (6.6246259e-17 -1.7201833e-05 -3.3115737e-17) 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) = 0.30621507 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001153699 estimated relative force accuracy = 3.4743303e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.049678724 -3.2378295 34732.707 34747.174 32699.819 1.0765728e-10 -0.33620394 1.5145923e-10 -74.666123 34278.516 34292.794 32272.212 1.0624947e-10 -0.33180749 1.4947864e-10 Loop time of 7.72e-07 on 1 procs for 0 steps with 10 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7818 Ave neighs/atom = 781.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6450044 -1.5266956 -2.2661225) to (2.6450044 1.5266956 2.2661225) with tilt (6.6246259e-17 -1.7201833e-05 -3.3115737e-17) triclinic box = (-2.6450044 -1.5270776 -2.2661225) to (2.6450044 1.5270776 2.2661225) with tilt (6.6246259e-17 -1.7201833e-05 -3.3115737e-17) triclinic box = (-2.6450044 -1.5270776 -2.2666896) to (2.6450044 1.5270776 2.2666896) with tilt (6.6246259e-17 -1.7201833e-05 -3.3115737e-17) triclinic box = (-2.6450044 -1.5270776 -2.2666896) to (2.6450044 1.5270776 2.2666896) with tilt (6.6262837e-17 -1.7201833e-05 -3.3115737e-17) triclinic box = (-2.6450044 -1.5270776 -2.2666896) to (2.6450044 1.5270776 2.2666896) with tilt (6.6262837e-17 -1.7206137e-05 -3.3115737e-17) triclinic box = (-2.6450044 -1.5270776 -2.2666896) to (2.6450044 1.5270776 2.2666896) with tilt (6.6262837e-17 -1.7206137e-05 -3.3124024e-17) 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) = 0.30181075 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015639874 estimated relative force accuracy = 4.7099016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 206 0.036645746 -3.2379451 33612.932 33627.334 30344.148 1.2987054e-10 -0.34945867 -8.3313524e-11 -74.668787 33173.385 33187.598 29947.346 1.2817226e-10 -0.3448889 -8.2224055e-11 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7818 Ave neighs/atom = 781.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6456661 -1.5270776 -2.2666896) to (2.6456661 1.5270776 2.2666896) with tilt (6.6262837e-17 -1.7206137e-05 -3.3124024e-17) triclinic box = (-2.6456661 -1.5274597 -2.2666896) to (2.6456661 1.5274597 2.2666896) with tilt (6.6262837e-17 -1.7206137e-05 -3.3124024e-17) triclinic box = (-2.6456661 -1.5274597 -2.2672567) to (2.6456661 1.5274597 2.2672567) with tilt (6.6262837e-17 -1.7206137e-05 -3.3124024e-17) triclinic box = (-2.6456661 -1.5274597 -2.2672567) to (2.6456661 1.5274597 2.2672567) with tilt (6.6279415e-17 -1.7206137e-05 -3.3124024e-17) triclinic box = (-2.6456661 -1.5274597 -2.2672567) to (2.6456661 1.5274597 2.2672567) with tilt (6.6279415e-17 -1.7210442e-05 -3.3124024e-17) triclinic box = (-2.6456661 -1.5274597 -2.2672567) to (2.6456661 1.5274597 2.2672567) with tilt (6.6279415e-17 -1.7210442e-05 -3.3132311e-17) 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) = 0.30619082 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011549087 estimated relative force accuracy = 3.4779734e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.023615897 -3.2380511 32496.799 32511.176 27997.394 2.0475742e-10 -0.35559253 9.817779e-11 -74.671232 32071.847 32086.036 27631.28 2.0207986e-10 -0.35094254 9.6893946e-11 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7818 Ave neighs/atom = 781.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6463279 -1.5274597 -2.2672567) to (2.6463279 1.5274597 2.2672567) with tilt (6.6279415e-17 -1.7210442e-05 -3.3132311e-17) triclinic box = (-2.6463279 -1.5278417 -2.2672567) to (2.6463279 1.5278417 2.2672567) with tilt (6.6279415e-17 -1.7210442e-05 -3.3132311e-17) triclinic box = (-2.6463279 -1.5278417 -2.2678238) to (2.6463279 1.5278417 2.2678238) with tilt (6.6279415e-17 -1.7210442e-05 -3.3132311e-17) triclinic box = (-2.6463279 -1.5278417 -2.2678238) to (2.6463279 1.5278417 2.2678238) with tilt (6.6295994e-17 -1.7210442e-05 -3.3132311e-17) triclinic box = (-2.6463279 -1.5278417 -2.2678238) to (2.6463279 1.5278417 2.2678238) with tilt (6.6295994e-17 -1.7214747e-05 -3.3132311e-17) triclinic box = (-2.6463279 -1.5278417 -2.2678238) to (2.6463279 1.5278417 2.2678238) with tilt (6.6295994e-17 -1.7214747e-05 -3.3140598e-17) 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) = 0.3061787 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011555145 estimated relative force accuracy = 3.4797976e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.010585828 -3.2381558 31387.853 31402.181 25657.074 -4.0735623e-11 -0.38642751 -2.7124622e-10 -74.673648 30977.403 30991.543 25321.563 -4.0202935e-11 -0.3813743 -2.676992e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7758 ave 7758 max 7758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7758 Ave neighs/atom = 775.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6469896 -1.5278417 -2.2678238) to (2.6469896 1.5278417 2.2678238) with tilt (6.6295994e-17 -1.7214747e-05 -3.3140598e-17) triclinic box = (-2.6469896 -1.5282238 -2.2678238) to (2.6469896 1.5282238 2.2678238) with tilt (6.6295994e-17 -1.7214747e-05 -3.3140598e-17) triclinic box = (-2.6469896 -1.5282238 -2.2683909) to (2.6469896 1.5282238 2.2683909) with tilt (6.6295994e-17 -1.7214747e-05 -3.3140598e-17) triclinic box = (-2.6469896 -1.5282238 -2.2683909) to (2.6469896 1.5282238 2.2683909) with tilt (6.6312572e-17 -1.7214747e-05 -3.3140598e-17) triclinic box = (-2.6469896 -1.5282238 -2.2683909) to (2.6469896 1.5282238 2.2683909) with tilt (6.6312572e-17 -1.7219052e-05 -3.3140598e-17) triclinic box = (-2.6469896 -1.5282238 -2.2683909) to (2.6469896 1.5282238 2.2683909) with tilt (6.6312572e-17 -1.7219052e-05 -3.3148885e-17) 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) = 0.30616658 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011561208 estimated relative force accuracy = 3.4816236e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.0041946421 -3.2382555 30283.984 30298.278 23323.248 9.0786766e-11 -0.39434436 1.751725e-10 -74.675946 29887.969 29902.075 23018.256 8.9599572e-11 -0.38918762 1.7288182e-10 Loop time of 7.61e-07 on 1 procs for 0 steps with 10 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7758 ave 7758 max 7758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7758 Ave neighs/atom = 775.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6476514 -1.5282238 -2.2683909) to (2.6476514 1.5282238 2.2683909) with tilt (6.6312572e-17 -1.7219052e-05 -3.3148885e-17) triclinic box = (-2.6476514 -1.5286059 -2.2683909) to (2.6476514 1.5286059 2.2683909) with tilt (6.6312572e-17 -1.7219052e-05 -3.3148885e-17) triclinic box = (-2.6476514 -1.5286059 -2.268958) to (2.6476514 1.5286059 2.268958) with tilt (6.6312572e-17 -1.7219052e-05 -3.3148885e-17) triclinic box = (-2.6476514 -1.5286059 -2.268958) to (2.6476514 1.5286059 2.268958) with tilt (6.632915e-17 -1.7219052e-05 -3.3148885e-17) triclinic box = (-2.6476514 -1.5286059 -2.268958) to (2.6476514 1.5286059 2.268958) with tilt (6.632915e-17 -1.7223356e-05 -3.3148885e-17) triclinic box = (-2.6476514 -1.5286059 -2.268958) to (2.6476514 1.5286059 2.268958) with tilt (6.632915e-17 -1.7223356e-05 -3.3157173e-17) 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) = 0.30615447 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011567278 estimated relative force accuracy = 3.4834513e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.015496432 -3.2383486 29185.807 29200.069 20995.147 1.2610587e-10 -0.42673056 4.8983725e-12 -74.678094 28804.152 28818.228 20720.599 1.2445682e-10 -0.42115032 4.8343178e-12 Loop time of 7.82e-07 on 1 procs for 0 steps with 10 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7758 ave 7758 max 7758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7758 Ave neighs/atom = 775.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6483131 -1.5286059 -2.268958) to (2.6483131 1.5286059 2.268958) with tilt (6.632915e-17 -1.7223356e-05 -3.3157173e-17) triclinic box = (-2.6483131 -1.5289879 -2.268958) to (2.6483131 1.5289879 2.268958) with tilt (6.632915e-17 -1.7223356e-05 -3.3157173e-17) triclinic box = (-2.6483131 -1.5289879 -2.2695251) to (2.6483131 1.5289879 2.2695251) with tilt (6.632915e-17 -1.7223356e-05 -3.3157173e-17) triclinic box = (-2.6483131 -1.5289879 -2.2695251) to (2.6483131 1.5289879 2.2695251) with tilt (6.6345728e-17 -1.7223356e-05 -3.3157173e-17) triclinic box = (-2.6483131 -1.5289879 -2.2695251) to (2.6483131 1.5289879 2.2695251) with tilt (6.6345728e-17 -1.7227661e-05 -3.3157173e-17) triclinic box = (-2.6483131 -1.5289879 -2.2695251) to (2.6483131 1.5289879 2.2695251) with tilt (6.6345728e-17 -1.7227661e-05 -3.316546e-17) 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) = 0.30614235 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011573353 estimated relative force accuracy = 3.4852809e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.028525187 -3.2384357 28093.714 28107.927 18675.038 2.5604021e-10 -0.43959575 4.6485457e-13 -74.680103 27726.34 27740.367 18430.83 2.5269204e-10 -0.43384728 4.5877579e-13 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7758 ave 7758 max 7758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7758 Ave neighs/atom = 775.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6489749 -1.5289879 -2.2695251) to (2.6489749 1.5289879 2.2695251) with tilt (6.6345728e-17 -1.7227661e-05 -3.316546e-17) triclinic box = (-2.6489749 -1.52937 -2.2695251) to (2.6489749 1.52937 2.2695251) with tilt (6.6345728e-17 -1.7227661e-05 -3.316546e-17) triclinic box = (-2.6489749 -1.52937 -2.2700922) to (2.6489749 1.52937 2.2700922) with tilt (6.6345728e-17 -1.7227661e-05 -3.316546e-17) triclinic box = (-2.6489749 -1.52937 -2.2700922) to (2.6489749 1.52937 2.2700922) with tilt (6.6362306e-17 -1.7227661e-05 -3.316546e-17) triclinic box = (-2.6489749 -1.52937 -2.2700922) to (2.6489749 1.52937 2.2700922) with tilt (6.6362306e-17 -1.7231966e-05 -3.316546e-17) triclinic box = (-2.6489749 -1.52937 -2.2700922) to (2.6489749 1.52937 2.2700922) with tilt (6.6362306e-17 -1.7231966e-05 -3.3173747e-17) 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) = 0.30613024 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011579434 estimated relative force accuracy = 3.4871122e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.041554812 -3.2385202 27006.731 27020.923 16361.145 2.3434888e-10 -0.45187421 4.0264085e-10 -74.68205 26653.571 26667.578 16147.194 2.3128436e-10 -0.44596517 3.9737562e-10 Loop time of 6.52e-07 on 1 procs for 0 steps with 10 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7758 ave 7758 max 7758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7758 Ave neighs/atom = 775.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6496366 -1.52937 -2.2700922) to (2.6496366 1.52937 2.2700922) with tilt (6.6362306e-17 -1.7231966e-05 -3.3173747e-17) triclinic box = (-2.6496366 -1.529752 -2.2700922) to (2.6496366 1.529752 2.2700922) with tilt (6.6362306e-17 -1.7231966e-05 -3.3173747e-17) triclinic box = (-2.6496366 -1.529752 -2.2706593) to (2.6496366 1.529752 2.2706593) with tilt (6.6362306e-17 -1.7231966e-05 -3.3173747e-17) triclinic box = (-2.6496366 -1.529752 -2.2706593) to (2.6496366 1.529752 2.2706593) with tilt (6.6378884e-17 -1.7231966e-05 -3.3173747e-17) triclinic box = (-2.6496366 -1.529752 -2.2706593) to (2.6496366 1.529752 2.2706593) with tilt (6.6378884e-17 -1.7236271e-05 -3.3173747e-17) triclinic box = (-2.6496366 -1.529752 -2.2706593) to (2.6496366 1.529752 2.2706593) with tilt (6.6378884e-17 -1.7236271e-05 -3.3182034e-17) 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) = 0.30611812 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011585521 estimated relative force accuracy = 3.4889453e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.054583411 -3.2386 25924.695 25938.794 14053.188 -1.7523705e-10 -0.48816385 -2.3467228e-10 -74.683891 25585.685 25599.599 13869.419 -1.7294552e-10 -0.48178026 -2.3160353e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7746 ave 7746 max 7746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7746 Ave neighs/atom = 774.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6502983 -1.529752 -2.2706593) to (2.6502983 1.529752 2.2706593) with tilt (6.6378884e-17 -1.7236271e-05 -3.3182034e-17) triclinic box = (-2.6502983 -1.5301341 -2.2706593) to (2.6502983 1.5301341 2.2706593) with tilt (6.6378884e-17 -1.7236271e-05 -3.3182034e-17) triclinic box = (-2.6502983 -1.5301341 -2.2712264) to (2.6502983 1.5301341 2.2712264) with tilt (6.6378884e-17 -1.7236271e-05 -3.3182034e-17) triclinic box = (-2.6502983 -1.5301341 -2.2712264) to (2.6502983 1.5301341 2.2712264) with tilt (6.6395462e-17 -1.7236271e-05 -3.3182034e-17) triclinic box = (-2.6502983 -1.5301341 -2.2712264) to (2.6502983 1.5301341 2.2712264) with tilt (6.6395462e-17 -1.7240575e-05 -3.3182034e-17) triclinic box = (-2.6502983 -1.5301341 -2.2712264) to (2.6502983 1.5301341 2.2712264) with tilt (6.6395462e-17 -1.7240575e-05 -3.3190322e-17) 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) = 0.30610601 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011591614 estimated relative force accuracy = 3.4907802e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.067611603 -3.2386709 24849.206 24863.321 11752.378 -2.0449319e-10 -0.4845457 -9.6933114e-11 -74.685526 24524.26 24538.19 11598.695 -2.0181909e-10 -0.47820943 -9.5665545e-11 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7746 ave 7746 max 7746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7746 Ave neighs/atom = 774.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6509601 -1.5301341 -2.2712264) to (2.6509601 1.5301341 2.2712264) with tilt (6.6395462e-17 -1.7240575e-05 -3.3190322e-17) triclinic box = (-2.6509601 -1.5305161 -2.2712264) to (2.6509601 1.5305161 2.2712264) with tilt (6.6395462e-17 -1.7240575e-05 -3.3190322e-17) triclinic box = (-2.6509601 -1.5305161 -2.2717935) to (2.6509601 1.5305161 2.2717935) with tilt (6.6395462e-17 -1.7240575e-05 -3.3190322e-17) triclinic box = (-2.6509601 -1.5305161 -2.2717935) to (2.6509601 1.5305161 2.2717935) with tilt (6.6412041e-17 -1.7240575e-05 -3.3190322e-17) triclinic box = (-2.6509601 -1.5305161 -2.2717935) to (2.6509601 1.5305161 2.2717935) with tilt (6.6412041e-17 -1.724488e-05 -3.3190322e-17) triclinic box = (-2.6509601 -1.5305161 -2.2717935) to (2.6509601 1.5305161 2.2717935) with tilt (6.6412041e-17 -1.724488e-05 -3.3198609e-17) 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) = 0.3060939 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011597713 estimated relative force accuracy = 3.4926169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.08063928 -3.2387321 23779.526 23793.599 9466.576 -1.3134737e-10 -0.51024644 -4.9356757e-10 -74.686938 23468.567 23482.456 9342.7841 -1.2962978e-10 -0.50357409 -4.8711332e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7722 ave 7722 max 7722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7722 Ave neighs/atom = 772.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6516218 -1.5305161 -2.2717935) to (2.6516218 1.5305161 2.2717935) with tilt (6.6412041e-17 -1.724488e-05 -3.3198609e-17) triclinic box = (-2.6516218 -1.5308982 -2.2717935) to (2.6516218 1.5308982 2.2717935) with tilt (6.6412041e-17 -1.724488e-05 -3.3198609e-17) triclinic box = (-2.6516218 -1.5308982 -2.2723606) to (2.6516218 1.5308982 2.2723606) with tilt (6.6412041e-17 -1.724488e-05 -3.3198609e-17) triclinic box = (-2.6516218 -1.5308982 -2.2723606) to (2.6516218 1.5308982 2.2723606) with tilt (6.6428619e-17 -1.724488e-05 -3.3198609e-17) triclinic box = (-2.6516218 -1.5308982 -2.2723606) to (2.6516218 1.5308982 2.2723606) with tilt (6.6428619e-17 -1.7249185e-05 -3.3198609e-17) triclinic box = (-2.6516218 -1.5308982 -2.2723606) to (2.6516218 1.5308982 2.2723606) with tilt (6.6428619e-17 -1.7249185e-05 -3.3206896e-17) 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) = 0.30608179 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011603818 estimated relative force accuracy = 3.4944553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.093667292 -3.2387901 22716.151 22730.181 7189.2424 8.1596746e-11 -0.52094427 -2.3688667e-10 -74.688275 22419.098 22432.944 7095.2306 8.0529727e-11 -0.51413202 -2.3378897e-10 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7698 ave 7698 max 7698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7698 Ave neighs/atom = 769.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6522836 -1.5308982 -2.2723606) to (2.6522836 1.5308982 2.2723606) with tilt (6.6428619e-17 -1.7249185e-05 -3.3206896e-17) triclinic box = (-2.6522836 -1.5312802 -2.2723606) to (2.6522836 1.5312802 2.2723606) with tilt (6.6428619e-17 -1.7249185e-05 -3.3206896e-17) triclinic box = (-2.6522836 -1.5312802 -2.2729277) to (2.6522836 1.5312802 2.2729277) with tilt (6.6428619e-17 -1.7249185e-05 -3.3206896e-17) triclinic box = (-2.6522836 -1.5312802 -2.2729277) to (2.6522836 1.5312802 2.2729277) with tilt (6.6445197e-17 -1.7249185e-05 -3.3206896e-17) triclinic box = (-2.6522836 -1.5312802 -2.2729277) to (2.6522836 1.5312802 2.2729277) with tilt (6.6445197e-17 -1.725349e-05 -3.3206896e-17) triclinic box = (-2.6522836 -1.5312802 -2.2729277) to (2.6522836 1.5312802 2.2729277) with tilt (6.6445197e-17 -1.725349e-05 -3.3215183e-17) 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) = 0.30606969 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011609929 estimated relative force accuracy = 3.4962955e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.10669491 -3.2388457 21657.385 21671.368 4907.9846 -1.6971324e-11 -0.53743542 1.657966e-10 -74.689556 21374.177 21387.977 4843.8042 -1.6749394e-11 -0.53040753 1.6362852e-10 Loop time of 7.22e-07 on 1 procs for 0 steps with 10 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7698 ave 7698 max 7698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7698 Ave neighs/atom = 769.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6529453 -1.5312802 -2.2729277) to (2.6529453 1.5312802 2.2729277) with tilt (6.6445197e-17 -1.725349e-05 -3.3215183e-17) triclinic box = (-2.6529453 -1.5316623 -2.2729277) to (2.6529453 1.5316623 2.2729277) with tilt (6.6445197e-17 -1.725349e-05 -3.3215183e-17) triclinic box = (-2.6529453 -1.5316623 -2.2734948) to (2.6529453 1.5316623 2.2734948) with tilt (6.6445197e-17 -1.725349e-05 -3.3215183e-17) triclinic box = (-2.6529453 -1.5316623 -2.2734948) to (2.6529453 1.5316623 2.2734948) with tilt (6.6461775e-17 -1.725349e-05 -3.3215183e-17) triclinic box = (-2.6529453 -1.5316623 -2.2734948) to (2.6529453 1.5316623 2.2734948) with tilt (6.6461775e-17 -1.7257794e-05 -3.3215183e-17) triclinic box = (-2.6529453 -1.5316623 -2.2734948) to (2.6529453 1.5316623 2.2734948) with tilt (6.6461775e-17 -1.7257794e-05 -3.322347e-17) 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) = 0.30605758 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011616045 estimated relative force accuracy = 3.4981375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.1197214 -3.2388966 20603.8 20617.778 2633.9063 9.2806107e-11 -0.5587934 9.8219761e-11 -74.69073 20334.369 20348.164 2599.4634 9.1592506e-11 -0.55148621 9.6935367e-11 Loop time of 6.52e-07 on 1 procs for 0 steps with 10 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7686 ave 7686 max 7686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7686 Ave neighs/atom = 768.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6536071 -1.5316623 -2.2734948) to (2.6536071 1.5316623 2.2734948) with tilt (6.6461775e-17 -1.7257794e-05 -3.322347e-17) triclinic box = (-2.6536071 -1.5320444 -2.2734948) to (2.6536071 1.5320444 2.2734948) with tilt (6.6461775e-17 -1.7257794e-05 -3.322347e-17) triclinic box = (-2.6536071 -1.5320444 -2.2740619) to (2.6536071 1.5320444 2.2740619) with tilt (6.6461775e-17 -1.7257794e-05 -3.322347e-17) triclinic box = (-2.6536071 -1.5320444 -2.2740619) to (2.6536071 1.5320444 2.2740619) with tilt (6.6478353e-17 -1.7257794e-05 -3.322347e-17) triclinic box = (-2.6536071 -1.5320444 -2.2740619) to (2.6536071 1.5320444 2.2740619) with tilt (6.6478353e-17 -1.7262099e-05 -3.322347e-17) triclinic box = (-2.6536071 -1.5320444 -2.2740619) to (2.6536071 1.5320444 2.2740619) with tilt (6.6478353e-17 -1.7262099e-05 -3.3231758e-17) 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) = 0.30604548 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011622168 estimated relative force accuracy = 3.4999812e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.13274794 -3.2389474 19554.99 19568.947 365.91041 3.7153905e-10 -0.5976338 3.0086823e-10 -74.691901 19299.275 19313.049 361.1255 3.6668053e-10 -0.58981871 2.9693386e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7686 ave 7686 max 7686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7686 Ave neighs/atom = 768.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6542688 -1.5320444 -2.2740619) to (2.6542688 1.5320444 2.2740619) with tilt (6.6478353e-17 -1.7262099e-05 -3.3231758e-17) triclinic box = (-2.6542688 -1.5324264 -2.2740619) to (2.6542688 1.5324264 2.2740619) with tilt (6.6478353e-17 -1.7262099e-05 -3.3231758e-17) triclinic box = (-2.6542688 -1.5324264 -2.274629) to (2.6542688 1.5324264 2.274629) with tilt (6.6478353e-17 -1.7262099e-05 -3.3231758e-17) triclinic box = (-2.6542688 -1.5324264 -2.274629) to (2.6542688 1.5324264 2.274629) with tilt (6.6494931e-17 -1.7262099e-05 -3.3231758e-17) triclinic box = (-2.6542688 -1.5324264 -2.274629) to (2.6542688 1.5324264 2.274629) with tilt (6.6494931e-17 -1.7266404e-05 -3.3231758e-17) triclinic box = (-2.6542688 -1.5324264 -2.274629) to (2.6542688 1.5324264 2.274629) with tilt (6.6494931e-17 -1.7266404e-05 -3.3240045e-17) 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) = 0.30603338 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011628296 estimated relative force accuracy = 3.5018268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.14577427 -3.23899 18512.093 18525.972 -1895.493 8.2685097e-11 -0.60922764 -4.3639749e-11 -74.692884 18270.015 18283.713 -1870.7062 8.1603846e-11 -0.60126093 -4.3069084e-11 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7662 Ave neighs/atom = 766.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6549306 -1.5324264 -2.274629) to (2.6549306 1.5324264 2.274629) with tilt (6.6494931e-17 -1.7266404e-05 -3.3240045e-17) triclinic box = (-2.6549306 -1.5328085 -2.274629) to (2.6549306 1.5328085 2.274629) with tilt (6.6494931e-17 -1.7266404e-05 -3.3240045e-17) triclinic box = (-2.6549306 -1.5328085 -2.2751961) to (2.6549306 1.5328085 2.2751961) with tilt (6.6494931e-17 -1.7266404e-05 -3.3240045e-17) triclinic box = (-2.6549306 -1.5328085 -2.2751961) to (2.6549306 1.5328085 2.2751961) with tilt (6.6511509e-17 -1.7266404e-05 -3.3240045e-17) triclinic box = (-2.6549306 -1.5328085 -2.2751961) to (2.6549306 1.5328085 2.2751961) with tilt (6.6511509e-17 -1.7270709e-05 -3.3240045e-17) triclinic box = (-2.6549306 -1.5328085 -2.2751961) to (2.6549306 1.5328085 2.2751961) with tilt (6.6511509e-17 -1.7270709e-05 -3.3248332e-17) 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) = 0.30602128 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001163443 estimated relative force accuracy = 3.5036741e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.15879989 -3.2390258 17474.747 17488.587 -4150.2815 1.1921394e-10 -0.62508588 3.866849e-11 -74.69371 17246.235 17259.893 -4096.0094 1.1765501e-10 -0.6169118 3.8162833e-11 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7662 Ave neighs/atom = 766.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6555923 -1.5328085 -2.2751961) to (2.6555923 1.5328085 2.2751961) with tilt (6.6511509e-17 -1.7270709e-05 -3.3248332e-17) triclinic box = (-2.6555923 -1.5331905 -2.2751961) to (2.6555923 1.5331905 2.2751961) with tilt (6.6511509e-17 -1.7270709e-05 -3.3248332e-17) triclinic box = (-2.6555923 -1.5331905 -2.2757632) to (2.6555923 1.5331905 2.2757632) with tilt (6.6511509e-17 -1.7270709e-05 -3.3248332e-17) triclinic box = (-2.6555923 -1.5331905 -2.2757632) to (2.6555923 1.5331905 2.2757632) with tilt (6.6528088e-17 -1.7270709e-05 -3.3248332e-17) triclinic box = (-2.6555923 -1.5331905 -2.2757632) to (2.6555923 1.5331905 2.2757632) with tilt (6.6528088e-17 -1.7275013e-05 -3.3248332e-17) triclinic box = (-2.6555923 -1.5331905 -2.2757632) to (2.6555923 1.5331905 2.2757632) with tilt (6.6528088e-17 -1.7275013e-05 -3.3256619e-17) 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) = 0.30600918 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001164057 estimated relative force accuracy = 3.5055232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.17182464 -3.2390607 16441.936 16455.777 -6399.0729 3.9810967e-11 -0.6341657 2.4244597e-11 -74.694515 16226.929 16240.59 -6315.3939 3.929037e-11 -0.62587289 2.3927557e-11 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7638 ave 7638 max 7638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7638 Ave neighs/atom = 763.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6562541 -1.5331905 -2.2757632) to (2.6562541 1.5331905 2.2757632) with tilt (6.6528088e-17 -1.7275013e-05 -3.3256619e-17) triclinic box = (-2.6562541 -1.5335726 -2.2757632) to (2.6562541 1.5335726 2.2757632) with tilt (6.6528088e-17 -1.7275013e-05 -3.3256619e-17) triclinic box = (-2.6562541 -1.5335726 -2.2763303) to (2.6562541 1.5335726 2.2763303) with tilt (6.6528088e-17 -1.7275013e-05 -3.3256619e-17) triclinic box = (-2.6562541 -1.5335726 -2.2763303) to (2.6562541 1.5335726 2.2763303) with tilt (6.6544666e-17 -1.7275013e-05 -3.3256619e-17) triclinic box = (-2.6562541 -1.5335726 -2.2763303) to (2.6562541 1.5335726 2.2763303) with tilt (6.6544666e-17 -1.7279318e-05 -3.3256619e-17) triclinic box = (-2.6562541 -1.5335726 -2.2763303) to (2.6562541 1.5335726 2.2763303) with tilt (6.6544666e-17 -1.7279318e-05 -3.3264907e-17) 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) = 0.30599708 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011646716 estimated relative force accuracy = 3.507374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.18485089 -3.23909 15415.085 15428.853 -8641.1233 1.161498e-10 -0.65969667 9.2804439e-11 -74.695191 15213.506 15227.094 -8528.1256 1.1463094e-10 -0.65106999 9.159086e-11 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7638 ave 7638 max 7638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7638 Ave neighs/atom = 763.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6569158 -1.5335726 -2.2763303) to (2.6569158 1.5335726 2.2763303) with tilt (6.6544666e-17 -1.7279318e-05 -3.3264907e-17) triclinic box = (-2.6569158 -1.5339546 -2.2763303) to (2.6569158 1.5339546 2.2763303) with tilt (6.6544666e-17 -1.7279318e-05 -3.3264907e-17) triclinic box = (-2.6569158 -1.5339546 -2.2768974) to (2.6569158 1.5339546 2.2768974) with tilt (6.6544666e-17 -1.7279318e-05 -3.3264907e-17) triclinic box = (-2.6569158 -1.5339546 -2.2768974) to (2.6569158 1.5339546 2.2768974) with tilt (6.6561244e-17 -1.7279318e-05 -3.3264907e-17) triclinic box = (-2.6569158 -1.5339546 -2.2768974) to (2.6569158 1.5339546 2.2768974) with tilt (6.6561244e-17 -1.7283623e-05 -3.3264907e-17) triclinic box = (-2.6569158 -1.5339546 -2.2768974) to (2.6569158 1.5339546 2.2768974) with tilt (6.6561244e-17 -1.7283623e-05 -3.3273194e-17) 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) = 0.30598499 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011652868 estimated relative force accuracy = 3.5092266e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.1978757 -3.2391122 14393.436 14407.184 -10877.046 -2.5189553e-11 -0.67583916 2.4354311e-10 -74.695703 14205.217 14218.785 -10734.81 -2.4860156e-11 -0.66700139 2.4035836e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7566 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7566 Ave neighs/atom = 756.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6575776 -1.5339546 -2.2768974) to (2.6575776 1.5339546 2.2768974) with tilt (6.6561244e-17 -1.7283623e-05 -3.3273194e-17) triclinic box = (-2.6575776 -1.5343367 -2.2768974) to (2.6575776 1.5343367 2.2768974) with tilt (6.6561244e-17 -1.7283623e-05 -3.3273194e-17) triclinic box = (-2.6575776 -1.5343367 -2.2774645) to (2.6575776 1.5343367 2.2774645) with tilt (6.6561244e-17 -1.7283623e-05 -3.3273194e-17) triclinic box = (-2.6575776 -1.5343367 -2.2774645) to (2.6575776 1.5343367 2.2774645) with tilt (6.6577822e-17 -1.7283623e-05 -3.3273194e-17) triclinic box = (-2.6575776 -1.5343367 -2.2774645) to (2.6575776 1.5343367 2.2774645) with tilt (6.6577822e-17 -1.7287928e-05 -3.3273194e-17) triclinic box = (-2.6575776 -1.5343367 -2.2774645) to (2.6575776 1.5343367 2.2774645) with tilt (6.6577822e-17 -1.7287928e-05 -3.3281481e-17) 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) = 0.3059729 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011659026 estimated relative force accuracy = 3.511081e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.21089894 -3.2391297 13376.873 13390.561 -13106.693 -1.0145934e-10 -0.69121952 -6.8423533e-10 -74.696105 13201.948 13215.456 -12935.3 -1.0013258e-10 -0.68218063 -6.7528777e-10 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7566 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7566 Ave neighs/atom = 756.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6582393 -1.5343367 -2.2774645) to (2.6582393 1.5343367 2.2774645) with tilt (6.6577822e-17 -1.7287928e-05 -3.3281481e-17) triclinic box = (-2.6582393 -1.5347188 -2.2774645) to (2.6582393 1.5347188 2.2774645) with tilt (6.6577822e-17 -1.7287928e-05 -3.3281481e-17) triclinic box = (-2.6582393 -1.5347188 -2.2780316) to (2.6582393 1.5347188 2.2780316) with tilt (6.6577822e-17 -1.7287928e-05 -3.3281481e-17) triclinic box = (-2.6582393 -1.5347188 -2.2780316) to (2.6582393 1.5347188 2.2780316) with tilt (6.65944e-17 -1.7287928e-05 -3.3281481e-17) triclinic box = (-2.6582393 -1.5347188 -2.2780316) to (2.6582393 1.5347188 2.2780316) with tilt (6.65944e-17 -1.7292233e-05 -3.3281481e-17) triclinic box = (-2.6582393 -1.5347188 -2.2780316) to (2.6582393 1.5347188 2.2780316) with tilt (6.65944e-17 -1.7292233e-05 -3.3289768e-17) 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) = 0.3059608 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001166519 estimated relative force accuracy = 3.5129372e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.22392334 -3.2391446 12365.762 12379.427 -15329.401 -4.9895757e-11 -0.7229576 -2.4901037e-10 -74.696449 12204.058 12217.544 -15128.942 -4.9243283e-11 -0.71350368 -2.4575413e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7506 ave 7506 max 7506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7506 Ave neighs/atom = 750.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6589011 -1.5347188 -2.2780316) to (2.6589011 1.5347188 2.2780316) with tilt (6.65944e-17 -1.7292233e-05 -3.3289768e-17) triclinic box = (-2.6589011 -1.5351008 -2.2780316) to (2.6589011 1.5351008 2.2780316) with tilt (6.65944e-17 -1.7292233e-05 -3.3289768e-17) triclinic box = (-2.6589011 -1.5351008 -2.2785987) to (2.6589011 1.5351008 2.2785987) with tilt (6.65944e-17 -1.7292233e-05 -3.3289768e-17) triclinic box = (-2.6589011 -1.5351008 -2.2785987) to (2.6589011 1.5351008 2.2785987) with tilt (6.6610978e-17 -1.7292233e-05 -3.3289768e-17) triclinic box = (-2.6589011 -1.5351008 -2.2785987) to (2.6589011 1.5351008 2.2785987) with tilt (6.6610978e-17 -1.7296537e-05 -3.3289768e-17) triclinic box = (-2.6589011 -1.5351008 -2.2785987) to (2.6589011 1.5351008 2.2785987) with tilt (6.6610978e-17 -1.7296537e-05 -3.3298055e-17) 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) = 0.30594871 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011671359 estimated relative force accuracy = 3.5147951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.23694807 -3.2391532 11359.707 11373.359 -17546.216 -3.4734093e-11 -0.72893758 9.0364244e-11 -74.696647 11211.159 11224.633 -17316.769 -3.4279884e-11 -0.71940546 8.9182575e-11 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7506 ave 7506 max 7506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7506 Ave neighs/atom = 750.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6595628 -1.5351008 -2.2785987) to (2.6595628 1.5351008 2.2785987) with tilt (6.6610978e-17 -1.7296537e-05 -3.3298055e-17) triclinic box = (-2.6595628 -1.5354829 -2.2785987) to (2.6595628 1.5354829 2.2785987) with tilt (6.6610978e-17 -1.7296537e-05 -3.3298055e-17) triclinic box = (-2.6595628 -1.5354829 -2.2791658) to (2.6595628 1.5354829 2.2791658) with tilt (6.6610978e-17 -1.7296537e-05 -3.3298055e-17) triclinic box = (-2.6595628 -1.5354829 -2.2791658) to (2.6595628 1.5354829 2.2791658) with tilt (6.6627556e-17 -1.7296537e-05 -3.3298055e-17) triclinic box = (-2.6595628 -1.5354829 -2.2791658) to (2.6595628 1.5354829 2.2791658) with tilt (6.6627556e-17 -1.7300842e-05 -3.3298055e-17) triclinic box = (-2.6595628 -1.5354829 -2.2791658) to (2.6595628 1.5354829 2.2791658) with tilt (6.6627556e-17 -1.7300842e-05 -3.3306343e-17) 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) = 0.30593663 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011677534 estimated relative force accuracy = 3.5166548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.24997035 -3.2391554 10359.172 10372.741 -19757.198 8.3265388e-11 -0.74739029 -2.067622e-10 -74.696699 10223.708 10237.099 -19498.838 8.2176548e-11 -0.73761687 -2.0405842e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7506 ave 7506 max 7506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7506 Ave neighs/atom = 750.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6602246 -1.5354829 -2.2791658) to (2.6602246 1.5354829 2.2791658) with tilt (6.6627556e-17 -1.7300842e-05 -3.3306343e-17) triclinic box = (-2.6602246 -1.5358649 -2.2791658) to (2.6602246 1.5358649 2.2791658) with tilt (6.6627556e-17 -1.7300842e-05 -3.3306343e-17) triclinic box = (-2.6602246 -1.5358649 -2.2797329) to (2.6602246 1.5358649 2.2797329) with tilt (6.6627556e-17 -1.7300842e-05 -3.3306343e-17) triclinic box = (-2.6602246 -1.5358649 -2.2797329) to (2.6602246 1.5358649 2.2797329) with tilt (6.6644135e-17 -1.7300842e-05 -3.3306343e-17) triclinic box = (-2.6602246 -1.5358649 -2.2797329) to (2.6602246 1.5358649 2.2797329) with tilt (6.6644135e-17 -1.7305147e-05 -3.3306343e-17) triclinic box = (-2.6602246 -1.5358649 -2.2797329) to (2.6602246 1.5358649 2.2797329) with tilt (6.6644135e-17 -1.7305147e-05 -3.331463e-17) 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) = 0.30592454 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011683716 estimated relative force accuracy = 3.5185163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 206 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 206 0.26299218 -3.239154 9363.4252 9377.0348 -21961.603 2.3081628e-11 -0.76363256 8.8980396e-11 -74.696667 9240.9822 9254.4138 -21674.417 2.2779796e-11 -0.75364674 8.7816823e-11 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7501 ave 7501 max 7501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7501 Ave neighs/atom = 750.1 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 320.65616810869795472 found at scale 1.004750000000000032 at step number 19 Changing box ... triclinic box = (-2.6595628 -1.5358649 -2.2797329) to (2.6595628 1.5358649 2.2797329) with tilt (6.6644135e-17 -1.7305147e-05 -3.331463e-17) triclinic box = (-2.6595628 -1.5354829 -2.2797329) to (2.6595628 1.5354829 2.2797329) with tilt (6.6644135e-17 -1.7305147e-05 -3.331463e-17) triclinic box = (-2.6595628 -1.5354829 -2.2791658) to (2.6595628 1.5354829 2.2791658) with tilt (6.6644135e-17 -1.7305147e-05 -3.331463e-17) triclinic box = (-2.6595628 -1.5354829 -2.2791658) to (2.6595628 1.5354829 2.2791658) with tilt (6.6627556e-17 -1.7305147e-05 -3.331463e-17) triclinic box = (-2.6595628 -1.5354829 -2.2791658) to (2.6595628 1.5354829 2.2791658) with tilt (6.6627556e-17 -1.7300842e-05 -3.331463e-17) triclinic box = (-2.6595628 -1.5354829 -2.2791658) to (2.6595628 1.5354829 2.2791658) with tilt (6.6627556e-17 -1.7300842e-05 -3.3306343e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30593663 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011677534 estimated relative force accuracy = 3.5166548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 206 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) = 8.062 | 8.062 | 8.062 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 206 0 -3.2391554 10359.172 10372.741 -19757.198 7.0395566e-12 -0.74739029 -1.401002e-10 -74.696699 10223.708 10237.099 -19498.838 6.9475022e-12 -0.73761687 -1.3826814e-10 249 0 -3.2395275 4052.866 4060.0397 -2184.5919 -9.6392938e-11 -1.2256855 -3.9871623e-10 -74.705279 3999.8678 4006.9476 -2156.0246 -9.5132433e-11 -1.2096576 -3.9350232e-10 Loop time of 0.0450897 on 1 procs for 43 steps with 10 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.6966993524176 -74.7052788279348 -74.7052788279348 Force two-norm initial, final = 26.366559 6.5828183 Force max component initial, final = 21.174484 4.3502474 Final line search alpha, max atom move = 2.8060545e-09 1.2207031e-08 Iterations, force evaluations = 43 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015629 | 0.015629 | 0.015629 | 0.0 | 34.66 Bond | 3.6243e-05 | 3.6243e-05 | 3.6243e-05 | 0.0 | 0.08 Kspace | 0.0094042 | 0.0094042 | 0.0094042 | 0.0 | 20.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018033 | 0.0018033 | 0.0018033 | 0.0 | 4.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5325e-05 | 1.5325e-05 | 1.5325e-05 | 0.0 | 0.03 Other | | 0.0182 | | | 40.37 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7506 ave 7506 max 7506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7506 Ave neighs/atom = 750.6 Ave special neighs/atom = 0.8 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) = 0.3059265 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011669481 estimated relative force accuracy = 3.5142294e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 249 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) = 6.937 | 6.937 | 6.937 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 249 0.088747535 -3.2395275 4052.8686 4060.0424 -2184.9132 -4.0891272e-12 -1.2260327 7.468663e-11 -74.705279 3999.8704 4006.9503 -2156.3417 -4.0356548e-12 -1.2100002 7.3709973e-11 278 0.0029527034 -3.2398059 9670.1735 9678.2529 16285.805 -9.0668069e-11 -0.076937096 -1.5626258e-11 -74.711699 9543.7192 9551.693 16072.84 -8.9482427e-11 -0.07593101 -1.5421918e-11 Loop time of 0.00932189 on 1 procs for 29 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7052788134153 -74.7116736022893 -74.7116987023013 Force two-norm initial, final = 5.2366354 0.13659999 Force max component initial, final = 2.0465668 0.068090959 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 29 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0050703 | 0.0050703 | 0.0050703 | 0.0 | 54.39 Bond | 1.1284e-05 | 1.1284e-05 | 1.1284e-05 | 0.0 | 0.12 Kspace | 0.0035076 | 0.0035076 | 0.0035076 | 0.0 | 37.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062492 | 0.00062492 | 0.00062492 | 0.0 | 6.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001078 | | | 1.16 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (-2.6543907 -1.5402045 -2.2716827) to (2.6543907 1.5402045 2.2716827) with tilt (8.7485741e-17 -2.0160517e-05 -3.254648e-17) triclinic box = (-2.6543907 -1.5325035 -2.2716827) to (2.6543907 1.5325035 2.2716827) with tilt (8.7485741e-17 -2.0160517e-05 -3.254648e-17) triclinic box = (-2.6543907 -1.5325035 -2.2603243) to (2.6543907 1.5325035 2.2603243) with tilt (8.7485741e-17 -2.0160517e-05 -3.254648e-17) triclinic box = (-2.6543907 -1.5325035 -2.2603243) to (2.6543907 1.5325035 2.2603243) with tilt (8.7048312e-17 -2.0160517e-05 -3.254648e-17) triclinic box = (-2.6543907 -1.5325035 -2.2603243) to (2.6543907 1.5325035 2.2603243) with tilt (8.7048312e-17 -2.0059714e-05 -3.254648e-17) triclinic box = (-2.6543907 -1.5325035 -2.2603243) to (2.6543907 1.5325035 2.2603243) with tilt (8.7048312e-17 -2.0059714e-05 -3.2383748e-17) 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) = 0.30616972 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001154654 estimated relative force accuracy = 3.4772063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.26334113 -3.237987 30967.793 30976.367 62066.049 -3.1724572e-10 0.21967595 -1.4335522e-10 -74.669755 30562.835 30571.297 61254.428 -3.1309718e-10 0.21680331 -1.414806e-10 Loop time of 9.12e-07 on 1 procs for 0 steps with 10 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 | | 9.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7698 ave 7698 max 7698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7698 Ave neighs/atom = 769.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6550577 -1.5325035 -2.2603243) to (2.6550577 1.5325035 2.2603243) with tilt (8.7048312e-17 -2.0059714e-05 -3.2383748e-17) triclinic box = (-2.6550577 -1.5328885 -2.2603243) to (2.6550577 1.5328885 2.2603243) with tilt (8.7048312e-17 -2.0059714e-05 -3.2383748e-17) triclinic box = (-2.6550577 -1.5328885 -2.2608922) to (2.6550577 1.5328885 2.2608922) with tilt (8.7048312e-17 -2.0059714e-05 -3.2383748e-17) triclinic box = (-2.6550577 -1.5328885 -2.2608922) to (2.6550577 1.5328885 2.2608922) with tilt (8.7070184e-17 -2.0059714e-05 -3.2383748e-17) triclinic box = (-2.6550577 -1.5328885 -2.2608922) to (2.6550577 1.5328885 2.2608922) with tilt (8.7070184e-17 -2.0064754e-05 -3.2383748e-17) triclinic box = (-2.6550577 -1.5328885 -2.2608922) to (2.6550577 1.5328885 2.2608922) with tilt (8.7070184e-17 -2.0064754e-05 -3.2391884e-17) 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) = 0.30615755 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011552631 estimated relative force accuracy = 3.4790404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.25031812 -3.2381238 29850.102 29858.707 59713.572 1.5477274e-10 0.18553884 -1.2423322e-10 -74.672909 29459.76 29468.252 58932.714 1.5274882e-10 0.1831126 -1.2260866e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7698 ave 7698 max 7698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7698 Ave neighs/atom = 769.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6557246 -1.5328885 -2.2608922) to (2.6557246 1.5328885 2.2608922) with tilt (8.7070184e-17 -2.0064754e-05 -3.2391884e-17) triclinic box = (-2.6557246 -1.5332736 -2.2608922) to (2.6557246 1.5332736 2.2608922) with tilt (8.7070184e-17 -2.0064754e-05 -3.2391884e-17) triclinic box = (-2.6557246 -1.5332736 -2.2614601) to (2.6557246 1.5332736 2.2614601) with tilt (8.7070184e-17 -2.0064754e-05 -3.2391884e-17) triclinic box = (-2.6557246 -1.5332736 -2.2614601) to (2.6557246 1.5332736 2.2614601) with tilt (8.7092055e-17 -2.0064754e-05 -3.2391884e-17) triclinic box = (-2.6557246 -1.5332736 -2.2614601) to (2.6557246 1.5332736 2.2614601) with tilt (8.7092055e-17 -2.0069794e-05 -3.2391884e-17) triclinic box = (-2.6557246 -1.5332736 -2.2614601) to (2.6557246 1.5332736 2.2614601) with tilt (8.7092055e-17 -2.0069794e-05 -3.2400021e-17) 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) = 0.30614537 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011558727 estimated relative force accuracy = 3.4808764e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.23729471 -3.2382614 28737.342 28745.906 57367.235 -1.1688142e-10 0.17283026 -5.9141924e-11 -74.676082 28361.551 28370.003 56617.059 -1.1535299e-10 0.17057021 -5.8368541e-11 Loop time of 7.42e-07 on 1 procs for 0 steps with 10 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7698 ave 7698 max 7698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7698 Ave neighs/atom = 769.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6563915 -1.5332736 -2.2614601) to (2.6563915 1.5332736 2.2614601) with tilt (8.7092055e-17 -2.0069794e-05 -3.2400021e-17) triclinic box = (-2.6563915 -1.5336586 -2.2614601) to (2.6563915 1.5336586 2.2614601) with tilt (8.7092055e-17 -2.0069794e-05 -3.2400021e-17) triclinic box = (-2.6563915 -1.5336586 -2.262028) to (2.6563915 1.5336586 2.262028) with tilt (8.7092055e-17 -2.0069794e-05 -3.2400021e-17) triclinic box = (-2.6563915 -1.5336586 -2.262028) to (2.6563915 1.5336586 2.262028) with tilt (8.7113927e-17 -2.0069794e-05 -3.2400021e-17) triclinic box = (-2.6563915 -1.5336586 -2.262028) to (2.6563915 1.5336586 2.262028) with tilt (8.7113927e-17 -2.0074835e-05 -3.2400021e-17) triclinic box = (-2.6563915 -1.5336586 -2.262028) to (2.6563915 1.5336586 2.262028) with tilt (8.7113927e-17 -2.0074835e-05 -3.2408158e-17) 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) = 0.3061332 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001156483 estimated relative force accuracy = 3.4827141e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.22427335 -3.2383917 27630.716 27639.242 55027.148 8.8821017e-12 0.16520506 -1.4914492e-12 -74.679088 27269.397 27277.811 54307.572 8.7659528e-12 0.16304471 -1.4719459e-12 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7674 ave 7674 max 7674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7674 Ave neighs/atom = 767.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6570585 -1.5336586 -2.262028) to (2.6570585 1.5336586 2.262028) with tilt (8.7113927e-17 -2.0074835e-05 -3.2408158e-17) triclinic box = (-2.6570585 -1.5340437 -2.262028) to (2.6570585 1.5340437 2.262028) with tilt (8.7113927e-17 -2.0074835e-05 -3.2408158e-17) triclinic box = (-2.6570585 -1.5340437 -2.262596) to (2.6570585 1.5340437 2.262596) with tilt (8.7113927e-17 -2.0074835e-05 -3.2408158e-17) triclinic box = (-2.6570585 -1.5340437 -2.262596) to (2.6570585 1.5340437 2.262596) with tilt (8.7135798e-17 -2.0074835e-05 -3.2408158e-17) triclinic box = (-2.6570585 -1.5340437 -2.262596) to (2.6570585 1.5340437 2.262596) with tilt (8.7135798e-17 -2.0079875e-05 -3.2408158e-17) triclinic box = (-2.6570585 -1.5340437 -2.262596) to (2.6570585 1.5340437 2.262596) with tilt (8.7135798e-17 -2.0079875e-05 -3.2416294e-17) 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) = 0.30612102 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011570938 estimated relative force accuracy = 3.4845536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.21125193 -3.2385166 26529.744 26538.231 52694.706 1.5425825e-10 0.15345874 2.6618172e-11 -74.681968 26182.822 26191.197 52005.632 1.5224106e-10 0.15145201 2.6270093e-11 Loop time of 8.12e-07 on 1 procs for 0 steps with 10 atoms 123.2% 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 | | 8.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7674 ave 7674 max 7674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7674 Ave neighs/atom = 767.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6577254 -1.5340437 -2.262596) to (2.6577254 1.5340437 2.262596) with tilt (8.7135798e-17 -2.0079875e-05 -3.2416294e-17) triclinic box = (-2.6577254 -1.5344287 -2.262596) to (2.6577254 1.5344287 2.262596) with tilt (8.7135798e-17 -2.0079875e-05 -3.2416294e-17) triclinic box = (-2.6577254 -1.5344287 -2.2631639) to (2.6577254 1.5344287 2.2631639) with tilt (8.7135798e-17 -2.0079875e-05 -3.2416294e-17) triclinic box = (-2.6577254 -1.5344287 -2.2631639) to (2.6577254 1.5344287 2.2631639) with tilt (8.7157669e-17 -2.0079875e-05 -3.2416294e-17) triclinic box = (-2.6577254 -1.5344287 -2.2631639) to (2.6577254 1.5344287 2.2631639) with tilt (8.7157669e-17 -2.0084915e-05 -3.2416294e-17) triclinic box = (-2.6577254 -1.5344287 -2.2631639) to (2.6577254 1.5344287 2.2631639) with tilt (8.7157669e-17 -2.0084915e-05 -3.2424431e-17) 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) = 0.30610885 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011577052 estimated relative force accuracy = 3.4863949e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.19823001 -3.2386337 25434.646 25443.072 50368.952 -1.1529061e-10 0.13261174 5.3682887e-11 -74.684669 25102.044 25110.36 49710.29 -1.1378298e-10 0.13087761 5.2980891e-11 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7662 Ave neighs/atom = 766.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6583923 -1.5344287 -2.2631639) to (2.6583923 1.5344287 2.2631639) with tilt (8.7157669e-17 -2.0084915e-05 -3.2424431e-17) triclinic box = (-2.6583923 -1.5348138 -2.2631639) to (2.6583923 1.5348138 2.2631639) with tilt (8.7157669e-17 -2.0084915e-05 -3.2424431e-17) triclinic box = (-2.6583923 -1.5348138 -2.2637318) to (2.6583923 1.5348138 2.2637318) with tilt (8.7157669e-17 -2.0084915e-05 -3.2424431e-17) triclinic box = (-2.6583923 -1.5348138 -2.2637318) to (2.6583923 1.5348138 2.2637318) with tilt (8.7179541e-17 -2.0084915e-05 -3.2424431e-17) triclinic box = (-2.6583923 -1.5348138 -2.2637318) to (2.6583923 1.5348138 2.2637318) with tilt (8.7179541e-17 -2.0089955e-05 -3.2424431e-17) triclinic box = (-2.6583923 -1.5348138 -2.2637318) to (2.6583923 1.5348138 2.2637318) with tilt (8.7179541e-17 -2.0089955e-05 -3.2432568e-17) 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) = 0.30609669 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011583173 estimated relative force accuracy = 3.4882381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.18520851 -3.2387517 24344.587 24353.041 48049.314 1.2810842e-10 0.11881573 4.7432746e-10 -74.687389 24026.239 24034.583 47420.986 1.2643318e-10 0.11726201 4.681248e-10 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7662 Ave neighs/atom = 766.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6590593 -1.5348138 -2.2637318) to (2.6590593 1.5348138 2.2637318) with tilt (8.7179541e-17 -2.0089955e-05 -3.2432568e-17) triclinic box = (-2.6590593 -1.5351988 -2.2637318) to (2.6590593 1.5351988 2.2637318) with tilt (8.7179541e-17 -2.0089955e-05 -3.2432568e-17) triclinic box = (-2.6590593 -1.5351988 -2.2642997) to (2.6590593 1.5351988 2.2642997) with tilt (8.7179541e-17 -2.0089955e-05 -3.2432568e-17) triclinic box = (-2.6590593 -1.5351988 -2.2642997) to (2.6590593 1.5351988 2.2642997) with tilt (8.7201412e-17 -2.0089955e-05 -3.2432568e-17) triclinic box = (-2.6590593 -1.5351988 -2.2642997) to (2.6590593 1.5351988 2.2642997) with tilt (8.7201412e-17 -2.0094995e-05 -3.2432568e-17) triclinic box = (-2.6590593 -1.5351988 -2.2642997) to (2.6590593 1.5351988 2.2642997) with tilt (8.7201412e-17 -2.0094995e-05 -3.2440704e-17) 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) = 0.30608452 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011589299 estimated relative force accuracy = 3.490083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.17218835 -3.2388616 23260.417 23268.81 45736.452 7.8597026e-11 0.11144276 -2.5149346e-10 -74.689924 22956.247 22964.53 45138.369 7.7569234e-11 0.10998545 -2.4820475e-10 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7662 Ave neighs/atom = 766.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6597262 -1.5351988 -2.2642997) to (2.6597262 1.5351988 2.2642997) with tilt (8.7201412e-17 -2.0094995e-05 -3.2440704e-17) triclinic box = (-2.6597262 -1.5355839 -2.2642997) to (2.6597262 1.5355839 2.2642997) with tilt (8.7201412e-17 -2.0094995e-05 -3.2440704e-17) triclinic box = (-2.6597262 -1.5355839 -2.2648676) to (2.6597262 1.5355839 2.2648676) with tilt (8.7201412e-17 -2.0094995e-05 -3.2440704e-17) triclinic box = (-2.6597262 -1.5355839 -2.2648676) to (2.6597262 1.5355839 2.2648676) with tilt (8.7223284e-17 -2.0094995e-05 -3.2440704e-17) triclinic box = (-2.6597262 -1.5355839 -2.2648676) to (2.6597262 1.5355839 2.2648676) with tilt (8.7223284e-17 -2.0100035e-05 -3.2440704e-17) triclinic box = (-2.6597262 -1.5355839 -2.2648676) to (2.6597262 1.5355839 2.2648676) with tilt (8.7223284e-17 -2.0100035e-05 -3.2448841e-17) 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) = 0.30607235 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011595431 estimated relative force accuracy = 3.4919296e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.1591682 -3.2389639 22182.474 22190.854 43430.778 8.955181e-11 0.09148143 3.1393342e-10 -74.692282 21892.4 21900.67 42862.845 8.8380765e-11 0.090285152 3.098282e-10 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7662 Ave neighs/atom = 766.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6603931 -1.5355839 -2.2648676) to (2.6603931 1.5355839 2.2648676) with tilt (8.7223284e-17 -2.0100035e-05 -3.2448841e-17) triclinic box = (-2.6603931 -1.5359689 -2.2648676) to (2.6603931 1.5359689 2.2648676) with tilt (8.7223284e-17 -2.0100035e-05 -3.2448841e-17) triclinic box = (-2.6603931 -1.5359689 -2.2654356) to (2.6603931 1.5359689 2.2654356) with tilt (8.7223284e-17 -2.0100035e-05 -3.2448841e-17) triclinic box = (-2.6603931 -1.5359689 -2.2654356) to (2.6603931 1.5359689 2.2654356) with tilt (8.7245155e-17 -2.0100035e-05 -3.2448841e-17) triclinic box = (-2.6603931 -1.5359689 -2.2654356) to (2.6603931 1.5359689 2.2654356) with tilt (8.7245155e-17 -2.0105075e-05 -3.2448841e-17) triclinic box = (-2.6603931 -1.5359689 -2.2654356) to (2.6603931 1.5359689 2.2654356) with tilt (8.7245155e-17 -2.0105075e-05 -3.2456977e-17) 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) = 0.30162822 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015800706 estimated relative force accuracy = 4.7583356e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 278 0.14614812 -3.2390635 21110.541 21118.892 41130.266 -2.8753408e-11 0.060143877 1.4446711e-10 -74.69458 20834.484 20842.726 40592.416 -2.8377407e-11 0.059357391 1.4257795e-10 Loop time of 6.52e-07 on 1 procs for 0 steps with 10 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7662 Ave neighs/atom = 766.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6610601 -1.5359689 -2.2654356) to (2.6610601 1.5359689 2.2654356) with tilt (8.7245155e-17 -2.0105075e-05 -3.2456977e-17) triclinic box = (-2.6610601 -1.536354 -2.2654356) to (2.6610601 1.536354 2.2654356) with tilt (8.7245155e-17 -2.0105075e-05 -3.2456977e-17) triclinic box = (-2.6610601 -1.536354 -2.2660035) to (2.6610601 1.536354 2.2660035) with tilt (8.7245155e-17 -2.0105075e-05 -3.2456977e-17) triclinic box = (-2.6610601 -1.536354 -2.2660035) to (2.6610601 1.536354 2.2660035) with tilt (8.7267027e-17 -2.0105075e-05 -3.2456977e-17) triclinic box = (-2.6610601 -1.536354 -2.2660035) to (2.6610601 1.536354 2.2660035) with tilt (8.7267027e-17 -2.0110115e-05 -3.2456977e-17) triclinic box = (-2.6610601 -1.536354 -2.2660035) to (2.6610601 1.536354 2.2660035) with tilt (8.7267027e-17 -2.0110115e-05 -3.2465114e-17) 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) = 0.30604803 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011607713 estimated relative force accuracy = 3.4956284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.13312817 -3.2391586 20041.928 20050.305 38838.356 9.8983766e-11 0.065043624 -1.2575884e-11 -74.696773 19779.845 19788.113 38330.477 9.7689382e-11 0.064193066 -1.2411433e-11 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7638 ave 7638 max 7638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7638 Ave neighs/atom = 763.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.661727 -1.536354 -2.2660035) to (2.661727 1.536354 2.2660035) with tilt (8.7267027e-17 -2.0110115e-05 -3.2465114e-17) triclinic box = (-2.661727 -1.5367391 -2.2660035) to (2.661727 1.5367391 2.2660035) with tilt (8.7267027e-17 -2.0110115e-05 -3.2465114e-17) triclinic box = (-2.661727 -1.5367391 -2.2665714) to (2.661727 1.5367391 2.2665714) with tilt (8.7267027e-17 -2.0110115e-05 -3.2465114e-17) triclinic box = (-2.661727 -1.5367391 -2.2665714) to (2.661727 1.5367391 2.2665714) with tilt (8.7288898e-17 -2.0110115e-05 -3.2465114e-17) triclinic box = (-2.661727 -1.5367391 -2.2665714) to (2.661727 1.5367391 2.2665714) with tilt (8.7288898e-17 -2.0115156e-05 -3.2465114e-17) triclinic box = (-2.661727 -1.5367391 -2.2665714) to (2.661727 1.5367391 2.2665714) with tilt (8.7288898e-17 -2.0115156e-05 -3.2473251e-17) 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) = 0.30603587 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011613863 estimated relative force accuracy = 3.4974805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.12010976 -3.2392469 18980.259 18988.576 36552.24 -9.356792e-11 0.052787013 -2.3079161e-10 -74.698809 18732.059 18740.268 36074.256 -9.2344358e-11 0.052096732 -2.2777361e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7638 ave 7638 max 7638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7638 Ave neighs/atom = 763.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6623939 -1.5367391 -2.2665714) to (2.6623939 1.5367391 2.2665714) with tilt (8.7288898e-17 -2.0115156e-05 -3.2473251e-17) triclinic box = (-2.6623939 -1.5371241 -2.2665714) to (2.6623939 1.5371241 2.2665714) with tilt (8.7288898e-17 -2.0115156e-05 -3.2473251e-17) triclinic box = (-2.6623939 -1.5371241 -2.2671393) to (2.6623939 1.5371241 2.2671393) with tilt (8.7288898e-17 -2.0115156e-05 -3.2473251e-17) triclinic box = (-2.6623939 -1.5371241 -2.2671393) to (2.6623939 1.5371241 2.2671393) with tilt (8.731077e-17 -2.0115156e-05 -3.2473251e-17) triclinic box = (-2.6623939 -1.5371241 -2.2671393) to (2.6623939 1.5371241 2.2671393) with tilt (8.731077e-17 -2.0120196e-05 -3.2473251e-17) triclinic box = (-2.6623939 -1.5371241 -2.2671393) to (2.6623939 1.5371241 2.2671393) with tilt (8.731077e-17 -2.0120196e-05 -3.2481387e-17) 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) = 0.30159514 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015827776 estimated relative force accuracy = 4.7664879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 278 0.10709095 -3.2393297 17925.063 17933.339 34271.5 -1.1658852e-10 0.017053274 -1.6112366e-10 -74.700718 17690.662 17698.829 33823.341 -1.1506392e-10 0.016830273 -1.5901669e-10 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7626 ave 7626 max 7626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7626 Ave neighs/atom = 762.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6630608 -1.5371241 -2.2671393) to (2.6630608 1.5371241 2.2671393) with tilt (8.731077e-17 -2.0120196e-05 -3.2481387e-17) triclinic box = (-2.6630608 -1.5375092 -2.2671393) to (2.6630608 1.5375092 2.2671393) with tilt (8.731077e-17 -2.0120196e-05 -3.2481387e-17) triclinic box = (-2.6630608 -1.5375092 -2.2677072) to (2.6630608 1.5375092 2.2677072) with tilt (8.731077e-17 -2.0120196e-05 -3.2481387e-17) triclinic box = (-2.6630608 -1.5375092 -2.2677072) to (2.6630608 1.5375092 2.2677072) with tilt (8.7332641e-17 -2.0120196e-05 -3.2481387e-17) triclinic box = (-2.6630608 -1.5375092 -2.2677072) to (2.6630608 1.5375092 2.2677072) with tilt (8.7332641e-17 -2.0125236e-05 -3.2481387e-17) triclinic box = (-2.6630608 -1.5375092 -2.2677072) to (2.6630608 1.5375092 2.2677072) with tilt (8.7332641e-17 -2.0125236e-05 -3.2489524e-17) 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) = 0.30601155 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011626181 estimated relative force accuracy = 3.50119e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.094071635 -3.2394022 16873.37 16881.668 32007.364 1.6748949e-10 -0.0003778184 -1.178158e-10 -74.702389 16652.722 16660.911 31588.812 1.6529927e-10 -0.00037287777 -1.1627515e-10 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7626 ave 7626 max 7626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7626 Ave neighs/atom = 762.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6637278 -1.5375092 -2.2677072) to (2.6637278 1.5375092 2.2677072) with tilt (8.7332641e-17 -2.0125236e-05 -3.2489524e-17) triclinic box = (-2.6637278 -1.5378942 -2.2677072) to (2.6637278 1.5378942 2.2677072) with tilt (8.7332641e-17 -2.0125236e-05 -3.2489524e-17) triclinic box = (-2.6637278 -1.5378942 -2.2682752) to (2.6637278 1.5378942 2.2682752) with tilt (8.7332641e-17 -2.0125236e-05 -3.2489524e-17) triclinic box = (-2.6637278 -1.5378942 -2.2682752) to (2.6637278 1.5378942 2.2682752) with tilt (8.7354512e-17 -2.0125236e-05 -3.2489524e-17) triclinic box = (-2.6637278 -1.5378942 -2.2682752) to (2.6637278 1.5378942 2.2682752) with tilt (8.7354512e-17 -2.0130276e-05 -3.2489524e-17) triclinic box = (-2.6637278 -1.5378942 -2.2682752) to (2.6637278 1.5378942 2.2682752) with tilt (8.7354512e-17 -2.0130276e-05 -3.249766e-17) 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) = 0.30157308 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015845861 estimated relative force accuracy = 4.771934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 278 0.081054393 -3.2394763 15829.288 15837.517 29738.844 -1.7912331e-11 0.0019715854 -2.250894e-10 -74.704099 15622.293 15630.414 29349.957 -1.7678096e-11 0.0019458035 -2.2214597e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7626 ave 7626 max 7626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7626 Ave neighs/atom = 762.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6643947 -1.5378942 -2.2682752) to (2.6643947 1.5378942 2.2682752) with tilt (8.7354512e-17 -2.0130276e-05 -3.249766e-17) triclinic box = (-2.6643947 -1.5382793 -2.2682752) to (2.6643947 1.5382793 2.2682752) with tilt (8.7354512e-17 -2.0130276e-05 -3.249766e-17) triclinic box = (-2.6643947 -1.5382793 -2.2688431) to (2.6643947 1.5382793 2.2688431) with tilt (8.7354512e-17 -2.0130276e-05 -3.249766e-17) triclinic box = (-2.6643947 -1.5382793 -2.2688431) to (2.6643947 1.5382793 2.2688431) with tilt (8.7376384e-17 -2.0130276e-05 -3.249766e-17) triclinic box = (-2.6643947 -1.5382793 -2.2688431) to (2.6643947 1.5382793 2.2688431) with tilt (8.7376384e-17 -2.0135316e-05 -3.249766e-17) triclinic box = (-2.6643947 -1.5382793 -2.2688431) to (2.6643947 1.5382793 2.2688431) with tilt (8.7376384e-17 -2.0135316e-05 -3.2505797e-17) 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) = 0.30598724 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011638523 estimated relative force accuracy = 3.5049066e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.068036454 -3.2395459 14787.711 14795.941 27480.218 -3.074643e-11 -0.022867596 -2.6195309e-11 -74.705704 14594.336 14602.458 27120.866 -3.0344367e-11 -0.022568563 -2.585276e-11 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7626 ave 7626 max 7626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7626 Ave neighs/atom = 762.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6650616 -1.5382793 -2.2688431) to (2.6650616 1.5382793 2.2688431) with tilt (8.7376384e-17 -2.0135316e-05 -3.2505797e-17) triclinic box = (-2.6650616 -1.5386643 -2.2688431) to (2.6650616 1.5386643 2.2688431) with tilt (8.7376384e-17 -2.0135316e-05 -3.2505797e-17) triclinic box = (-2.6650616 -1.5386643 -2.269411) to (2.6650616 1.5386643 2.269411) with tilt (8.7376384e-17 -2.0135316e-05 -3.2505797e-17) triclinic box = (-2.6650616 -1.5386643 -2.269411) to (2.6650616 1.5386643 2.269411) with tilt (8.7398255e-17 -2.0135316e-05 -3.2505797e-17) triclinic box = (-2.6650616 -1.5386643 -2.269411) to (2.6650616 1.5386643 2.269411) with tilt (8.7398255e-17 -2.0140356e-05 -3.2505797e-17) triclinic box = (-2.6650616 -1.5386643 -2.269411) to (2.6650616 1.5386643 2.269411) with tilt (8.7398255e-17 -2.0140356e-05 -3.2513934e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30597509 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011644703 estimated relative force accuracy = 3.5067676e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 WARNING: Too many warnings: 101 vs 100. All future warnings will be suppressed (src/thermo.cpp:472) 278 0.05501857 -3.2396 13755.397 13763.562 25237.127 3.2660909e-11 -0.037876719 1.4173834e-11 -74.70695 13575.522 13583.58 24907.108 3.2233811e-11 -0.037381416 1.3988486e-11 Loop time of 6.01e-07 on 1 procs for 0 steps with 10 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 | | 6.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7566 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7566 Ave neighs/atom = 756.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6657286 -1.5386643 -2.269411) to (2.6657286 1.5386643 2.269411) with tilt (8.7398255e-17 -2.0140356e-05 -3.2513934e-17) triclinic box = (-2.6657286 -1.5390494 -2.269411) to (2.6657286 1.5390494 2.269411) with tilt (8.7398255e-17 -2.0140356e-05 -3.2513934e-17) triclinic box = (-2.6657286 -1.5390494 -2.2699789) to (2.6657286 1.5390494 2.2699789) with tilt (8.7398255e-17 -2.0140356e-05 -3.2513934e-17) triclinic box = (-2.6657286 -1.5390494 -2.2699789) to (2.6657286 1.5390494 2.2699789) with tilt (8.7420127e-17 -2.0140356e-05 -3.2513934e-17) triclinic box = (-2.6657286 -1.5390494 -2.2699789) to (2.6657286 1.5390494 2.2699789) with tilt (8.7420127e-17 -2.0145396e-05 -3.2513934e-17) triclinic box = (-2.6657286 -1.5390494 -2.2699789) to (2.6657286 1.5390494 2.2699789) with tilt (8.7420127e-17 -2.0145396e-05 -3.252207e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30596294 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011650888 estimated relative force accuracy = 3.5086304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.042001648 -3.2396587 12726.276 12734.454 22989.575 2.7835556e-11 -0.039353782 3.5383082e-10 -74.708306 12559.858 12567.929 22688.947 2.7471558e-11 -0.038839163 3.4920387e-10 Loop time of 6.62e-07 on 1 procs for 0 steps with 10 atoms 151.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7566 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7566 Ave neighs/atom = 756.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6663955 -1.5390494 -2.2699789) to (2.6663955 1.5390494 2.2699789) with tilt (8.7420127e-17 -2.0145396e-05 -3.252207e-17) triclinic box = (-2.6663955 -1.5394344 -2.2699789) to (2.6663955 1.5394344 2.2699789) with tilt (8.7420127e-17 -2.0145396e-05 -3.252207e-17) triclinic box = (-2.6663955 -1.5394344 -2.2705468) to (2.6663955 1.5394344 2.2705468) with tilt (8.7420127e-17 -2.0145396e-05 -3.252207e-17) triclinic box = (-2.6663955 -1.5394344 -2.2705468) to (2.6663955 1.5394344 2.2705468) with tilt (8.7441998e-17 -2.0145396e-05 -3.252207e-17) triclinic box = (-2.6663955 -1.5394344 -2.2705468) to (2.6663955 1.5394344 2.2705468) with tilt (8.7441998e-17 -2.0150436e-05 -3.252207e-17) triclinic box = (-2.6663955 -1.5394344 -2.2705468) to (2.6663955 1.5394344 2.2705468) with tilt (8.7441998e-17 -2.0150436e-05 -3.2530207e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30595079 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001165708 estimated relative force accuracy = 3.5104949e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.028985578 -3.2397156 11701.787 11709.922 20747.984 -4.3140229e-11 -0.057687265 2.9508535e-11 -74.709617 11548.766 11556.795 20476.668 -4.2576096e-11 -0.056932904 2.912266e-11 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7566 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7566 Ave neighs/atom = 756.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6670624 -1.5394344 -2.2705468) to (2.6670624 1.5394344 2.2705468) with tilt (8.7441998e-17 -2.0150436e-05 -3.2530207e-17) triclinic box = (-2.6670624 -1.5398195 -2.2705468) to (2.6670624 1.5398195 2.2705468) with tilt (8.7441998e-17 -2.0150436e-05 -3.2530207e-17) triclinic box = (-2.6670624 -1.5398195 -2.2711148) to (2.6670624 1.5398195 2.2711148) with tilt (8.7441998e-17 -2.0150436e-05 -3.2530207e-17) triclinic box = (-2.6670624 -1.5398195 -2.2711148) to (2.6670624 1.5398195 2.2711148) with tilt (8.746387e-17 -2.0150436e-05 -3.2530207e-17) triclinic box = (-2.6670624 -1.5398195 -2.2711148) to (2.6670624 1.5398195 2.2711148) with tilt (8.746387e-17 -2.0155477e-05 -3.2530207e-17) triclinic box = (-2.6670624 -1.5398195 -2.2711148) to (2.6670624 1.5398195 2.2711148) with tilt (8.746387e-17 -2.0155477e-05 -3.2538344e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30593864 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011663277 estimated relative force accuracy = 3.5123613e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.015968544 -3.2397619 10683.505 10691.613 18514.257 1.5048902e-10 -0.077190678 1.9055681e-10 -74.710686 10543.799 10551.801 18272.151 1.4852111e-10 -0.076181276 1.8806495e-10 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7566 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7566 Ave neighs/atom = 756.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6677294 -1.5398195 -2.2711148) to (2.6677294 1.5398195 2.2711148) with tilt (8.746387e-17 -2.0155477e-05 -3.2538344e-17) triclinic box = (-2.6677294 -1.5402045 -2.2711148) to (2.6677294 1.5402045 2.2711148) with tilt (8.746387e-17 -2.0155477e-05 -3.2538344e-17) triclinic box = (-2.6677294 -1.5402045 -2.2716827) to (2.6677294 1.5402045 2.2716827) with tilt (8.746387e-17 -2.0155477e-05 -3.2538344e-17) triclinic box = (-2.6677294 -1.5402045 -2.2716827) to (2.6677294 1.5402045 2.2716827) with tilt (8.7485741e-17 -2.0155477e-05 -3.2538344e-17) triclinic box = (-2.6677294 -1.5402045 -2.2716827) to (2.6677294 1.5402045 2.2716827) with tilt (8.7485741e-17 -2.0160517e-05 -3.2538344e-17) triclinic box = (-2.6677294 -1.5402045 -2.2716827) to (2.6677294 1.5402045 2.2716827) with tilt (8.7485741e-17 -2.0160517e-05 -3.254648e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3059265 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011669481 estimated relative force accuracy = 3.5142294e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.0029527034 -3.2398059 9670.1735 9678.2529 16285.805 -2.5949927e-12 -0.076937107 2.2194049e-10 -74.711699 9543.7192 9551.693 16072.84 -2.5610587e-12 -0.075931021 2.1903823e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6683963 -1.5402045 -2.2716827) to (2.6683963 1.5402045 2.2716827) with tilt (8.7485741e-17 -2.0160517e-05 -3.254648e-17) triclinic box = (-2.6683963 -1.5405896 -2.2716827) to (2.6683963 1.5405896 2.2716827) with tilt (8.7485741e-17 -2.0160517e-05 -3.254648e-17) triclinic box = (-2.6683963 -1.5405896 -2.2722506) to (2.6683963 1.5405896 2.2722506) with tilt (8.7485741e-17 -2.0160517e-05 -3.254648e-17) triclinic box = (-2.6683963 -1.5405896 -2.2722506) to (2.6683963 1.5405896 2.2722506) with tilt (8.7507612e-17 -2.0160517e-05 -3.254648e-17) triclinic box = (-2.6683963 -1.5405896 -2.2722506) to (2.6683963 1.5405896 2.2722506) with tilt (8.7507612e-17 -2.0165557e-05 -3.254648e-17) triclinic box = (-2.6683963 -1.5405896 -2.2722506) to (2.6683963 1.5405896 2.2722506) with tilt (8.7507612e-17 -2.0165557e-05 -3.2554617e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30149589 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015909392 estimated relative force accuracy = 4.7910661e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 278 0.010072717 -3.2397905 8686.9758 8695.0226 14070.963 2.6387234e-10 -0.11496463 -4.1613655e-11 -74.711344 8573.3785 8581.3201 13886.961 2.6042175e-10 -0.11346127 -4.1069484e-11 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6690632 -1.5405896 -2.2722506) to (2.6690632 1.5405896 2.2722506) with tilt (8.7507612e-17 -2.0165557e-05 -3.2554617e-17) triclinic box = (-2.6690632 -1.5409746 -2.2722506) to (2.6690632 1.5409746 2.2722506) with tilt (8.7507612e-17 -2.0165557e-05 -3.2554617e-17) triclinic box = (-2.6690632 -1.5409746 -2.2728185) to (2.6690632 1.5409746 2.2728185) with tilt (8.7507612e-17 -2.0165557e-05 -3.2554617e-17) triclinic box = (-2.6690632 -1.5409746 -2.2728185) to (2.6690632 1.5409746 2.2728185) with tilt (8.7529484e-17 -2.0165557e-05 -3.2554617e-17) triclinic box = (-2.6690632 -1.5409746 -2.2728185) to (2.6690632 1.5409746 2.2728185) with tilt (8.7529484e-17 -2.0170597e-05 -3.2554617e-17) triclinic box = (-2.6690632 -1.5409746 -2.2728185) to (2.6690632 1.5409746 2.2728185) with tilt (8.7529484e-17 -2.0170597e-05 -3.2562753e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590221 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011681905 estimated relative force accuracy = 3.5179711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.023087913 -3.2398252 7685.2383 7693.2833 11856.633 -2.5149801e-10 -0.11376606 -1.455483e-10 -74.712145 7584.7405 7592.6803 11701.587 -2.4820924e-10 -0.11227837 -1.4364501e-10 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6697302 -1.5409746 -2.2728185) to (2.6697302 1.5409746 2.2728185) with tilt (8.7529484e-17 -2.0170597e-05 -3.2562753e-17) triclinic box = (-2.6697302 -1.5413597 -2.2728185) to (2.6697302 1.5413597 2.2728185) with tilt (8.7529484e-17 -2.0170597e-05 -3.2562753e-17) triclinic box = (-2.6697302 -1.5413597 -2.2733864) to (2.6697302 1.5413597 2.2733864) with tilt (8.7529484e-17 -2.0170597e-05 -3.2562753e-17) triclinic box = (-2.6697302 -1.5413597 -2.2733864) to (2.6697302 1.5413597 2.2733864) with tilt (8.7551355e-17 -2.0170597e-05 -3.2562753e-17) triclinic box = (-2.6697302 -1.5413597 -2.2733864) to (2.6697302 1.5413597 2.2733864) with tilt (8.7551355e-17 -2.0175637e-05 -3.2562753e-17) triclinic box = (-2.6697302 -1.5413597 -2.2733864) to (2.6697302 1.5413597 2.2733864) with tilt (8.7551355e-17 -2.0175637e-05 -3.257089e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30589007 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011688126 estimated relative force accuracy = 3.5198445e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.03610317 -3.2398509 6687.7337 6695.718 9647.7356 2.1356215e-10 -0.13573587 1.0124652e-10 -74.712737 6600.28 6608.1599 9521.5747 2.1076945e-10 -0.13396089 9.9922547e-11 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6703971 -1.5413597 -2.2733864) to (2.6703971 1.5413597 2.2733864) with tilt (8.7551355e-17 -2.0175637e-05 -3.257089e-17) triclinic box = (-2.6703971 -1.5417447 -2.2733864) to (2.6703971 1.5417447 2.2733864) with tilt (8.7551355e-17 -2.0175637e-05 -3.257089e-17) triclinic box = (-2.6703971 -1.5417447 -2.2739544) to (2.6703971 1.5417447 2.2739544) with tilt (8.7551355e-17 -2.0175637e-05 -3.257089e-17) triclinic box = (-2.6703971 -1.5417447 -2.2739544) to (2.6703971 1.5417447 2.2739544) with tilt (8.7573227e-17 -2.0175637e-05 -3.257089e-17) triclinic box = (-2.6703971 -1.5417447 -2.2739544) to (2.6703971 1.5417447 2.2739544) with tilt (8.7573227e-17 -2.0180677e-05 -3.257089e-17) triclinic box = (-2.6703971 -1.5417447 -2.2739544) to (2.6703971 1.5417447 2.2739544) with tilt (8.7573227e-17 -2.0180677e-05 -3.2579027e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30587793 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011694353 estimated relative force accuracy = 3.5217198e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.049117476 -3.2398763 5695.5739 5703.5668 7444.0986 1.4148558e-10 -0.15048053 2.801857e-10 -74.713322 5621.0944 5628.9828 7346.7541 1.3963541e-10 -0.14851274 2.7652179e-10 Loop time of 7.91e-07 on 1 procs for 0 steps with 10 atoms 126.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.671064 -1.5417447 -2.2739544) to (2.671064 1.5417447 2.2739544) with tilt (8.7573227e-17 -2.0180677e-05 -3.2579027e-17) triclinic box = (-2.671064 -1.5421298 -2.2739544) to (2.671064 1.5421298 2.2739544) with tilt (8.7573227e-17 -2.0180677e-05 -3.2579027e-17) triclinic box = (-2.671064 -1.5421298 -2.2745223) to (2.671064 1.5421298 2.2745223) with tilt (8.7573227e-17 -2.0180677e-05 -3.2579027e-17) triclinic box = (-2.671064 -1.5421298 -2.2745223) to (2.671064 1.5421298 2.2745223) with tilt (8.7595098e-17 -2.0180677e-05 -3.2579027e-17) triclinic box = (-2.671064 -1.5421298 -2.2745223) to (2.671064 1.5421298 2.2745223) with tilt (8.7595098e-17 -2.0185717e-05 -3.2579027e-17) triclinic box = (-2.671064 -1.5421298 -2.2745223) to (2.671064 1.5421298 2.2745223) with tilt (8.7595098e-17 -2.0185717e-05 -3.2587163e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30586579 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011700586 estimated relative force accuracy = 3.5235969e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.062131551 -3.2398981 4707.7848 4715.7728 5247.246 -4.955893e-11 -0.15256955 -6.1197133e-11 -74.713826 4646.2224 4654.1059 5178.6292 -4.8910861e-11 -0.15057444 -6.0396874e-11 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.671731 -1.5421298 -2.2745223) to (2.671731 1.5421298 2.2745223) with tilt (8.7595098e-17 -2.0185717e-05 -3.2587163e-17) triclinic box = (-2.671731 -1.5425148 -2.2745223) to (2.671731 1.5425148 2.2745223) with tilt (8.7595098e-17 -2.0185717e-05 -3.2587163e-17) triclinic box = (-2.671731 -1.5425148 -2.2750902) to (2.671731 1.5425148 2.2750902) with tilt (8.7595098e-17 -2.0185717e-05 -3.2587163e-17) triclinic box = (-2.671731 -1.5425148 -2.2750902) to (2.671731 1.5425148 2.2750902) with tilt (8.761697e-17 -2.0185717e-05 -3.2587163e-17) triclinic box = (-2.671731 -1.5425148 -2.2750902) to (2.671731 1.5425148 2.2750902) with tilt (8.761697e-17 -2.0190758e-05 -3.2587163e-17) triclinic box = (-2.671731 -1.5425148 -2.2750902) to (2.671731 1.5425148 2.2750902) with tilt (8.761697e-17 -2.0190758e-05 -3.25953e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585366 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011706825 estimated relative force accuracy = 3.5254757e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.075144868 -3.2399116 3725.564 3733.5403 3056.5303 1.3945389e-10 -0.17400418 1.8958533e-10 -74.714138 3676.8458 3684.7178 3016.5608 1.3763029e-10 -0.17172877 1.8710617e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 10 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6723979 -1.5425148 -2.2750902) to (2.6723979 1.5425148 2.2750902) with tilt (8.761697e-17 -2.0190758e-05 -3.25953e-17) triclinic box = (-2.6723979 -1.5428999 -2.2750902) to (2.6723979 1.5428999 2.2750902) with tilt (8.761697e-17 -2.0190758e-05 -3.25953e-17) triclinic box = (-2.6723979 -1.5428999 -2.2756581) to (2.6723979 1.5428999 2.2756581) with tilt (8.761697e-17 -2.0190758e-05 -3.25953e-17) triclinic box = (-2.6723979 -1.5428999 -2.2756581) to (2.6723979 1.5428999 2.2756581) with tilt (8.7638841e-17 -2.0190758e-05 -3.25953e-17) triclinic box = (-2.6723979 -1.5428999 -2.2756581) to (2.6723979 1.5428999 2.2756581) with tilt (8.7638841e-17 -2.0195798e-05 -3.25953e-17) triclinic box = (-2.6723979 -1.5428999 -2.2756581) to (2.6723979 1.5428999 2.2756581) with tilt (8.7638841e-17 -2.0195798e-05 -3.2603437e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584152 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001171307 estimated relative force accuracy = 3.5273563e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.088158239 -3.2399182 2749.1077 2757.0707 872.40653 -7.8615231e-11 -0.18588875 7.4553309e-11 -74.714289 2713.1584 2721.0173 860.9983 -7.7587201e-11 -0.18345794 7.3578395e-11 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6730648 -1.5428999 -2.2756581) to (2.6730648 1.5428999 2.2756581) with tilt (8.7638841e-17 -2.0195798e-05 -3.2603437e-17) triclinic box = (-2.6730648 -1.5432849 -2.2756581) to (2.6730648 1.5432849 2.2756581) with tilt (8.7638841e-17 -2.0195798e-05 -3.2603437e-17) triclinic box = (-2.6730648 -1.5432849 -2.276226) to (2.6730648 1.5432849 2.276226) with tilt (8.7638841e-17 -2.0195798e-05 -3.2603437e-17) triclinic box = (-2.6730648 -1.5432849 -2.276226) to (2.6730648 1.5432849 2.276226) with tilt (8.7660713e-17 -2.0195798e-05 -3.2603437e-17) triclinic box = (-2.6730648 -1.5432849 -2.276226) to (2.6730648 1.5432849 2.276226) with tilt (8.7660713e-17 -2.0200838e-05 -3.2603437e-17) triclinic box = (-2.6730648 -1.5432849 -2.276226) to (2.6730648 1.5432849 2.276226) with tilt (8.7660713e-17 -2.0200838e-05 -3.2611573e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30582939 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011719321 estimated relative force accuracy = 3.5292387e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.10117208 -3.2399265 1776.3855 1784.2774 -1307.0025 2.9951558e-10 -0.18440047 -3.351843e-11 -74.714481 1753.1562 1760.9449 -1289.9112 2.9559889e-10 -0.18198911 -3.3080119e-11 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6737318 -1.5432849 -2.276226) to (2.6737318 1.5432849 2.276226) with tilt (8.7660713e-17 -2.0200838e-05 -3.2611573e-17) triclinic box = (-2.6737318 -1.54367 -2.276226) to (2.6737318 1.54367 2.276226) with tilt (8.7660713e-17 -2.0200838e-05 -3.2611573e-17) triclinic box = (-2.6737318 -1.54367 -2.276794) to (2.6737318 1.54367 2.276794) with tilt (8.7660713e-17 -2.0200838e-05 -3.2611573e-17) triclinic box = (-2.6737318 -1.54367 -2.276794) to (2.6737318 1.54367 2.276794) with tilt (8.7682584e-17 -2.0200838e-05 -3.2611573e-17) triclinic box = (-2.6737318 -1.54367 -2.276794) to (2.6737318 1.54367 2.276794) with tilt (8.7682584e-17 -2.0205878e-05 -3.2611573e-17) triclinic box = (-2.6737318 -1.54367 -2.276794) to (2.6737318 1.54367 2.276794) with tilt (8.7682584e-17 -2.0205878e-05 -3.261971e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581726 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011725577 estimated relative force accuracy = 3.5311228e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.1141838 -3.2399295 808.87031 816.76113 -3479.9252 -8.819276e-11 -0.21781751 9.5851183e-11 -74.71455 798.29293 806.08056 -3434.4192 -8.7039487e-11 -0.21496916 9.4597762e-11 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 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 | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6743987 -1.54367 -2.276794) to (2.6743987 1.54367 2.276794) with tilt (8.7682584e-17 -2.0205878e-05 -3.261971e-17) triclinic box = (-2.6743987 -1.544055 -2.276794) to (2.6743987 1.544055 2.276794) with tilt (8.7682584e-17 -2.0205878e-05 -3.261971e-17) triclinic box = (-2.6743987 -1.544055 -2.2773619) to (2.6743987 1.544055 2.2773619) with tilt (8.7682584e-17 -2.0205878e-05 -3.261971e-17) triclinic box = (-2.6743987 -1.544055 -2.2773619) to (2.6743987 1.544055 2.2773619) with tilt (8.7704455e-17 -2.0205878e-05 -3.261971e-17) triclinic box = (-2.6743987 -1.544055 -2.2773619) to (2.6743987 1.544055 2.2773619) with tilt (8.7704455e-17 -2.0210918e-05 -3.261971e-17) triclinic box = (-2.6743987 -1.544055 -2.2773619) to (2.6743987 1.544055 2.2773619) with tilt (8.7704455e-17 -2.0210918e-05 -3.2627846e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580513 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001173184 estimated relative force accuracy = 3.5330088e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.12719617 -3.2399163 -150.30004 -142.45086 -5642.7586 5.4996422e-11 -0.23077366 5.0121154e-11 -74.714245 -148.3346 -140.58806 -5568.9697 5.4277248e-11 -0.22775589 4.9465733e-11 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6750656 -1.544055 -2.2773619) to (2.6750656 1.544055 2.2773619) with tilt (8.7704455e-17 -2.0210918e-05 -3.2627846e-17) triclinic box = (-2.6750656 -1.5444401 -2.2773619) to (2.6750656 1.5444401 2.2773619) with tilt (8.7704455e-17 -2.0210918e-05 -3.2627846e-17) triclinic box = (-2.6750656 -1.5444401 -2.2779298) to (2.6750656 1.5444401 2.2779298) with tilt (8.7704455e-17 -2.0210918e-05 -3.2627846e-17) triclinic box = (-2.6750656 -1.5444401 -2.2779298) to (2.6750656 1.5444401 2.2779298) with tilt (8.7726327e-17 -2.0210918e-05 -3.2627846e-17) triclinic box = (-2.6750656 -1.5444401 -2.2779298) to (2.6750656 1.5444401 2.2779298) with tilt (8.7726327e-17 -2.0215958e-05 -3.2627846e-17) triclinic box = (-2.6750656 -1.5444401 -2.2779298) to (2.6750656 1.5444401 2.2779298) with tilt (8.7726327e-17 -2.0215958e-05 -3.2635983e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579301 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011738108 estimated relative force accuracy = 3.5348965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.14020826 -3.2399069 -1107.0827 -1099.233 -7802.5749 -4.9177181e-11 -0.24289138 3.5446644e-10 -74.714029 -1092.6057 -1084.8586 -7700.5427 -4.8534104e-11 -0.23971515 3.4983118e-10 Loop time of 9.21e-07 on 1 procs for 0 steps with 10 atoms 108.6% 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 | | 9.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6757326 -1.5444401 -2.2779298) to (2.6757326 1.5444401 2.2779298) with tilt (8.7726327e-17 -2.0215958e-05 -3.2635983e-17) triclinic box = (-2.6757326 -1.5448251 -2.2779298) to (2.6757326 1.5448251 2.2779298) with tilt (8.7726327e-17 -2.0215958e-05 -3.2635983e-17) triclinic box = (-2.6757326 -1.5448251 -2.2784977) to (2.6757326 1.5448251 2.2784977) with tilt (8.7726327e-17 -2.0215958e-05 -3.2635983e-17) triclinic box = (-2.6757326 -1.5448251 -2.2784977) to (2.6757326 1.5448251 2.2784977) with tilt (8.7748198e-17 -2.0215958e-05 -3.2635983e-17) triclinic box = (-2.6757326 -1.5448251 -2.2784977) to (2.6757326 1.5448251 2.2784977) with tilt (8.7748198e-17 -2.0220998e-05 -3.2635983e-17) triclinic box = (-2.6757326 -1.5448251 -2.2784977) to (2.6757326 1.5448251 2.2784977) with tilt (8.7748198e-17 -2.0220998e-05 -3.264412e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30137456 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016009965 estimated relative force accuracy = 4.8213534e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 278 0.15321909 -3.239897 -2060.6294 -2052.7764 -9958.1125 2.3295679e-10 -0.24499534 -3.4542433e-10 -74.7138 -2033.6831 -2025.9328 -9827.8929 2.2991047e-10 -0.2417916 -3.409073e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6763995 -1.5448251 -2.2784977) to (2.6763995 1.5448251 2.2784977) with tilt (8.7748198e-17 -2.0220998e-05 -3.264412e-17) triclinic box = (-2.6763995 -1.5452102 -2.2784977) to (2.6763995 1.5452102 2.2784977) with tilt (8.7748198e-17 -2.0220998e-05 -3.264412e-17) triclinic box = (-2.6763995 -1.5452102 -2.2790657) to (2.6763995 1.5452102 2.2790657) with tilt (8.7748198e-17 -2.0220998e-05 -3.264412e-17) triclinic box = (-2.6763995 -1.5452102 -2.2790657) to (2.6763995 1.5452102 2.2790657) with tilt (8.777007e-17 -2.0220998e-05 -3.264412e-17) triclinic box = (-2.6763995 -1.5452102 -2.2790657) to (2.6763995 1.5452102 2.2790657) with tilt (8.777007e-17 -2.0226038e-05 -3.264412e-17) triclinic box = (-2.6763995 -1.5452102 -2.2790657) to (2.6763995 1.5452102 2.2790657) with tilt (8.777007e-17 -2.0226038e-05 -3.2652256e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30136353 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016019153 estimated relative force accuracy = 4.8241202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 278 0.16623073 -3.2398771 -3007.2743 -2999.5348 -12106.174 4.5037738e-11 -0.26626976 3.3585671e-11 -74.713341 -2967.949 -2960.3107 -11947.865 4.4448791e-11 -0.26278782 3.314648e-11 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6770664 -1.5452102 -2.2790657) to (2.6770664 1.5452102 2.2790657) with tilt (8.777007e-17 -2.0226038e-05 -3.2652256e-17) triclinic box = (-2.6770664 -1.5455952 -2.2790657) to (2.6770664 1.5455952 2.2790657) with tilt (8.777007e-17 -2.0226038e-05 -3.2652256e-17) triclinic box = (-2.6770664 -1.5455952 -2.2796336) to (2.6770664 1.5455952 2.2796336) with tilt (8.777007e-17 -2.0226038e-05 -3.2652256e-17) triclinic box = (-2.6770664 -1.5455952 -2.2796336) to (2.6770664 1.5455952 2.2796336) with tilt (8.7791941e-17 -2.0226038e-05 -3.2652256e-17) triclinic box = (-2.6770664 -1.5455952 -2.2796336) to (2.6770664 1.5455952 2.2796336) with tilt (8.7791941e-17 -2.0231079e-05 -3.2652256e-17) triclinic box = (-2.6770664 -1.5455952 -2.2796336) to (2.6770664 1.5455952 2.2796336) with tilt (8.7791941e-17 -2.0231079e-05 -3.2660393e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575663 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011756949 estimated relative force accuracy = 3.5405703e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.17924178 -3.2398493 -3947.6204 -3939.8517 -14246.818 -6.6506927e-11 -0.27773053 1.6224885e-11 -74.712701 -3895.9984 -3888.3313 -14060.516 -6.5637234e-11 -0.27409872 1.6012717e-11 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6777334 -1.5455952 -2.2796336) to (2.6777334 1.5455952 2.2796336) with tilt (8.7791941e-17 -2.0231079e-05 -3.2660393e-17) triclinic box = (-2.6777334 -1.5459803 -2.2796336) to (2.6777334 1.5459803 2.2796336) with tilt (8.7791941e-17 -2.0231079e-05 -3.2660393e-17) triclinic box = (-2.6777334 -1.5459803 -2.2802015) to (2.6777334 1.5459803 2.2802015) with tilt (8.7791941e-17 -2.0231079e-05 -3.2660393e-17) triclinic box = (-2.6777334 -1.5459803 -2.2802015) to (2.6777334 1.5459803 2.2802015) with tilt (8.7813813e-17 -2.0231079e-05 -3.2660393e-17) triclinic box = (-2.6777334 -1.5459803 -2.2802015) to (2.6777334 1.5459803 2.2802015) with tilt (8.7813813e-17 -2.0236119e-05 -3.2660393e-17) triclinic box = (-2.6777334 -1.5459803 -2.2802015) to (2.6777334 1.5459803 2.2802015) with tilt (8.7813813e-17 -2.0236119e-05 -3.266853e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574451 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011763241 estimated relative force accuracy = 3.5424651e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.1922516 -3.2398223 -4884.5648 -4876.7942 -16382.841 2.066687e-10 -0.28595834 1.4709623e-10 -74.712077 -4820.6906 -4813.0217 -16168.607 2.0396615e-10 -0.28221893 1.4517269e-10 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6784003 -1.5459803 -2.2802015) to (2.6784003 1.5459803 2.2802015) with tilt (8.7813813e-17 -2.0236119e-05 -3.266853e-17) triclinic box = (-2.6784003 -1.5463653 -2.2802015) to (2.6784003 1.5463653 2.2802015) with tilt (8.7813813e-17 -2.0236119e-05 -3.266853e-17) triclinic box = (-2.6784003 -1.5463653 -2.2807694) to (2.6784003 1.5463653 2.2807694) with tilt (8.7813813e-17 -2.0236119e-05 -3.266853e-17) triclinic box = (-2.6784003 -1.5463653 -2.2807694) to (2.6784003 1.5463653 2.2807694) with tilt (8.7835684e-17 -2.0236119e-05 -3.266853e-17) triclinic box = (-2.6784003 -1.5463653 -2.2807694) to (2.6784003 1.5463653 2.2807694) with tilt (8.7835684e-17 -2.0241159e-05 -3.266853e-17) triclinic box = (-2.6784003 -1.5463653 -2.2807694) to (2.6784003 1.5463653 2.2807694) with tilt (8.7835684e-17 -2.0241159e-05 -3.2676666e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573239 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011769539 estimated relative force accuracy = 3.5443617e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.20526133 -3.2397933 -5817.3011 -5809.6143 -18513.78 4.4086398e-12 -0.31423692 -6.5926656e-11 -74.711409 -5741.2298 -5733.6435 -18271.68 4.3509892e-12 -0.31012772 -6.5064551e-11 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6790672 -1.5463653 -2.2807694) to (2.6790672 1.5463653 2.2807694) with tilt (8.7835684e-17 -2.0241159e-05 -3.2676666e-17) triclinic box = (-2.6790672 -1.5467504 -2.2807694) to (2.6790672 1.5467504 2.2807694) with tilt (8.7835684e-17 -2.0241159e-05 -3.2676666e-17) triclinic box = (-2.6790672 -1.5467504 -2.2813373) to (2.6790672 1.5467504 2.2813373) with tilt (8.7835684e-17 -2.0241159e-05 -3.2676666e-17) triclinic box = (-2.6790672 -1.5467504 -2.2813373) to (2.6790672 1.5467504 2.2813373) with tilt (8.7857555e-17 -2.0241159e-05 -3.2676666e-17) triclinic box = (-2.6790672 -1.5467504 -2.2813373) to (2.6790672 1.5467504 2.2813373) with tilt (8.7857555e-17 -2.0246199e-05 -3.2676666e-17) triclinic box = (-2.6790672 -1.5467504 -2.2813373) to (2.6790672 1.5467504 2.2813373) with tilt (8.7857555e-17 -2.0246199e-05 -3.2684803e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572028 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011775843 estimated relative force accuracy = 3.54626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.21827208 -3.2397368 -6738.0082 -6730.3455 -20631.826 3.1875758e-11 -0.32931135 2.8981831e-11 -74.710107 -6649.8971 -6642.3345 -20362.029 3.1458927e-11 -0.32500503 2.8602843e-11 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7410 ave 7410 max 7410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7410 Ave neighs/atom = 741 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6797342 -1.5467504 -2.2813373) to (2.6797342 1.5467504 2.2813373) with tilt (8.7857555e-17 -2.0246199e-05 -3.2684803e-17) triclinic box = (-2.6797342 -1.5471354 -2.2813373) to (2.6797342 1.5471354 2.2813373) with tilt (8.7857555e-17 -2.0246199e-05 -3.2684803e-17) triclinic box = (-2.6797342 -1.5471354 -2.2819053) to (2.6797342 1.5471354 2.2819053) with tilt (8.7857555e-17 -2.0246199e-05 -3.2684803e-17) triclinic box = (-2.6797342 -1.5471354 -2.2819053) to (2.6797342 1.5471354 2.2819053) with tilt (8.7879427e-17 -2.0246199e-05 -3.2684803e-17) triclinic box = (-2.6797342 -1.5471354 -2.2819053) to (2.6797342 1.5471354 2.2819053) with tilt (8.7879427e-17 -2.0251239e-05 -3.2684803e-17) triclinic box = (-2.6797342 -1.5471354 -2.2819053) to (2.6797342 1.5471354 2.2819053) with tilt (8.7879427e-17 -2.0251239e-05 -3.2692939e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30570816 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011782152 estimated relative force accuracy = 3.5481602e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.23128113 -3.2396944 -7660.4604 -7652.8129 -22750.312 7.3542818e-11 -0.3311342 3.3367677e-11 -74.709128 -7560.2866 -7552.7391 -22452.812 7.2581118e-11 -0.32680405 3.2931337e-11 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7404 ave 7404 max 7404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7404 Ave neighs/atom = 740.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6804011 -1.5471354 -2.2819053) to (2.6804011 1.5471354 2.2819053) with tilt (8.7879427e-17 -2.0251239e-05 -3.2692939e-17) triclinic box = (-2.6804011 -1.5475205 -2.2819053) to (2.6804011 1.5475205 2.2819053) with tilt (8.7879427e-17 -2.0251239e-05 -3.2692939e-17) triclinic box = (-2.6804011 -1.5475205 -2.2824732) to (2.6804011 1.5475205 2.2824732) with tilt (8.7879427e-17 -2.0251239e-05 -3.2692939e-17) triclinic box = (-2.6804011 -1.5475205 -2.2824732) to (2.6804011 1.5475205 2.2824732) with tilt (8.7901298e-17 -2.0251239e-05 -3.2692939e-17) triclinic box = (-2.6804011 -1.5475205 -2.2824732) to (2.6804011 1.5475205 2.2824732) with tilt (8.7901298e-17 -2.0256279e-05 -3.2692939e-17) triclinic box = (-2.6804011 -1.5475205 -2.2824732) to (2.6804011 1.5475205 2.2824732) with tilt (8.7901298e-17 -2.0256279e-05 -3.2701076e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569605 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011788468 estimated relative force accuracy = 3.5500621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.24428957 -3.2396508 -8578.3479 -8570.7329 -24862.782 5.8726637e-11 -0.34697129 -1.8513753e-11 -74.708122 -8466.1711 -8458.6557 -24537.658 5.7958685e-11 -0.34243404 -1.8271653e-11 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7404 ave 7404 max 7404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7404 Ave neighs/atom = 740.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.681068 -1.5475205 -2.2824732) to (2.681068 1.5475205 2.2824732) with tilt (8.7901298e-17 -2.0256279e-05 -3.2701076e-17) triclinic box = (-2.681068 -1.5479055 -2.2824732) to (2.681068 1.5479055 2.2824732) with tilt (8.7901298e-17 -2.0256279e-05 -3.2701076e-17) triclinic box = (-2.681068 -1.5479055 -2.2830411) to (2.681068 1.5479055 2.2830411) with tilt (8.7901298e-17 -2.0256279e-05 -3.2701076e-17) triclinic box = (-2.681068 -1.5479055 -2.2830411) to (2.681068 1.5479055 2.2830411) with tilt (8.792317e-17 -2.0256279e-05 -3.2701076e-17) triclinic box = (-2.681068 -1.5479055 -2.2830411) to (2.681068 1.5479055 2.2830411) with tilt (8.792317e-17 -2.0261319e-05 -3.2701076e-17) triclinic box = (-2.681068 -1.5479055 -2.2830411) to (2.681068 1.5479055 2.2830411) with tilt (8.792317e-17 -2.0261319e-05 -3.2709213e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568394 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011794789 estimated relative force accuracy = 3.5519658e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 278 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 278 0.25729823 -3.2395977 -9490.6429 -9483.0617 -26969.446 -1.169061e-10 -0.36534502 1.1395886e-10 -74.706898 -9366.5363 -9359.0542 -26616.774 -1.1537735e-10 -0.3605675 1.1246865e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7380 ave 7380 max 7380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7380 Ave neighs/atom = 738 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 610.01521927477210738 found at scale 1.0022500000000000853 at step number 9 Changing box ... triclinic box = (-2.6737318 -1.5479055 -2.2830411) to (2.6737318 1.5479055 2.2830411) with tilt (8.792317e-17 -2.0261319e-05 -3.2709213e-17) triclinic box = (-2.6737318 -1.54367 -2.2830411) to (2.6737318 1.54367 2.2830411) with tilt (8.792317e-17 -2.0261319e-05 -3.2709213e-17) triclinic box = (-2.6737318 -1.54367 -2.276794) to (2.6737318 1.54367 2.276794) with tilt (8.792317e-17 -2.0261319e-05 -3.2709213e-17) triclinic box = (-2.6737318 -1.54367 -2.276794) to (2.6737318 1.54367 2.276794) with tilt (8.7682584e-17 -2.0261319e-05 -3.2709213e-17) triclinic box = (-2.6737318 -1.54367 -2.276794) to (2.6737318 1.54367 2.276794) with tilt (8.7682584e-17 -2.0205878e-05 -3.2709213e-17) triclinic box = (-2.6737318 -1.54367 -2.276794) to (2.6737318 1.54367 2.276794) with tilt (8.7682584e-17 -2.0205878e-05 -3.261971e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581726 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011725577 estimated relative force accuracy = 3.5311228e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 278 Per MPI rank memory allocation (min/avg/max) = 8.062 | 8.062 | 8.062 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 278 0 -3.2399295 808.87031 816.76113 -3479.9252 -4.5159837e-11 -0.21781751 8.7162695e-11 -74.71455 798.29293 806.08056 -3434.4192 -4.4569294e-11 -0.21496917 8.6022892e-11 286 0 -3.2399319 815.27464 822.1106 -1797.7308 2.2646542e-10 -0.33234733 7.103787e-11 -74.714606 804.61351 811.36008 -1774.2223 2.2350399e-10 -0.32800132 7.0108927e-11 Loop time of 0.0249442 on 1 procs for 8 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.714550293689 -74.7146059261137 -74.7146059261137 Force two-norm initial, final = 3.965551 2.3138776 Force max component initial, final = 3.7654358 1.9455287 Final line search alpha, max atom move = 1.2548806e-08 2.4414062e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0085121 | 0.0085121 | 0.0085121 | 0.0 | 34.12 Bond | 1.8746e-05 | 1.8746e-05 | 1.8746e-05 | 0.0 | 0.08 Kspace | 0.0053514 | 0.0053514 | 0.0053514 | 0.0 | 21.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 4.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.821e-06 | 9.821e-06 | 9.821e-06 | 0.0 | 0.04 Other | | 0.01003 | | | 40.23 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 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) = 0.30582087 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011723028 estimated relative force accuracy = 3.5303549e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 286 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) = 6.937 | 6.937 | 6.937 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 286 0.10099157 -3.2399319 815.27566 822.11162 -1797.7302 7.6637636e-11 -0.33234668 1.7263016e-10 -74.714606 804.61452 811.36109 -1774.2217 7.5635466e-11 -0.32800068 1.7037273e-10 309 0.0040177992 -3.2400178 2983.9962 2991.0427 11260.796 6.5997398e-11 -0.068294031 2.9230119e-10 -74.716585 2944.9753 2951.9297 11113.542 6.5134367e-11 -0.067400968 2.8847885e-10 Loop time of 0.0070773 on 1 procs for 23 steps with 10 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7146059108105 -74.7165531907614 -74.7165850751991 Force two-norm initial, final = 4.9545905 0.20550242 Force max component initial, final = 2.328921 0.092652651 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 23 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003885 | 0.003885 | 0.003885 | 0.0 | 54.89 Bond | 9.686e-06 | 9.686e-06 | 9.686e-06 | 0.0 | 0.14 Kspace | 0.0025928 | 0.0025928 | 0.0025928 | 0.0 | 36.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049876 | 0.00049876 | 0.00049876 | 0.0 | 7.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.102e-05 | | | 1.29 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (-2.6605692 -1.5437906 -2.2761939) to (2.6605692 1.5437906 2.2761939) with tilt (7.5361761e-17 -2.035923e-05 -2.2498517e-17) triclinic box = (-2.6605692 -1.5360717 -2.2761939) to (2.6605692 1.5360717 2.2761939) with tilt (7.5361761e-17 -2.035923e-05 -2.2498517e-17) triclinic box = (-2.6605692 -1.5360717 -2.2648129) to (2.6605692 1.5360717 2.2648129) with tilt (7.5361761e-17 -2.035923e-05 -2.2498517e-17) triclinic box = (-2.6605692 -1.5360717 -2.2648129) to (2.6605692 1.5360717 2.2648129) with tilt (7.4984952e-17 -2.035923e-05 -2.2498517e-17) triclinic box = (-2.6605692 -1.5360717 -2.2648129) to (2.6605692 1.5360717 2.2648129) with tilt (7.4984952e-17 -2.0257434e-05 -2.2498517e-17) triclinic box = (-2.6605692 -1.5360717 -2.2648129) to (2.6605692 1.5360717 2.2648129) with tilt (7.4984952e-17 -2.0257434e-05 -2.2386024e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30606434 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011598795 estimated relative force accuracy = 3.4929427e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.2563206 -3.238701 23575.741 23583.273 56182.922 1.2970749e-10 0.19307439 1.3695322e-10 -74.686219 23267.447 23274.881 55448.233 1.2801134e-10 0.19054961 1.3516232e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7662 Ave neighs/atom = 766.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6612377 -1.5360717 -2.2648129) to (2.6612377 1.5360717 2.2648129) with tilt (7.4984952e-17 -2.0257434e-05 -2.2386024e-17) triclinic box = (-2.6612377 -1.5364576 -2.2648129) to (2.6612377 1.5364576 2.2648129) with tilt (7.4984952e-17 -2.0257434e-05 -2.2386024e-17) triclinic box = (-2.6612377 -1.5364576 -2.2653819) to (2.6612377 1.5364576 2.2653819) with tilt (7.4984952e-17 -2.0257434e-05 -2.2386024e-17) triclinic box = (-2.6612377 -1.5364576 -2.2653819) to (2.6612377 1.5364576 2.2653819) with tilt (7.5003792e-17 -2.0257434e-05 -2.2386024e-17) triclinic box = (-2.6612377 -1.5364576 -2.2653819) to (2.6612377 1.5364576 2.2653819) with tilt (7.5003792e-17 -2.0262523e-05 -2.2386024e-17) triclinic box = (-2.6612377 -1.5364576 -2.2653819) to (2.6612377 1.5364576 2.2653819) with tilt (7.5003792e-17 -2.0262523e-05 -2.2391649e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30605215 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001160495 estimated relative force accuracy = 3.4947963e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.24330051 -3.2388175 22493.384 22500.86 53873.603 3.3601384e-10 0.17204536 7.9461758e-11 -74.688906 22199.244 22206.623 53169.112 3.3161987e-10 0.16979556 7.8422658e-11 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7662 Ave neighs/atom = 766.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6619062 -1.5364576 -2.2653819) to (2.6619062 1.5364576 2.2653819) with tilt (7.5003792e-17 -2.0262523e-05 -2.2391649e-17) triclinic box = (-2.6619062 -1.5368436 -2.2653819) to (2.6619062 1.5368436 2.2653819) with tilt (7.5003792e-17 -2.0262523e-05 -2.2391649e-17) triclinic box = (-2.6619062 -1.5368436 -2.265951) to (2.6619062 1.5368436 2.265951) with tilt (7.5003792e-17 -2.0262523e-05 -2.2391649e-17) triclinic box = (-2.6619062 -1.5368436 -2.265951) to (2.6619062 1.5368436 2.265951) with tilt (7.5022633e-17 -2.0262523e-05 -2.2391649e-17) triclinic box = (-2.6619062 -1.5368436 -2.265951) to (2.6619062 1.5368436 2.265951) with tilt (7.5022633e-17 -2.0267613e-05 -2.2391649e-17) triclinic box = (-2.6619062 -1.5368436 -2.265951) to (2.6619062 1.5368436 2.265951) with tilt (7.5022633e-17 -2.0267613e-05 -2.2397274e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30603996 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011611111 estimated relative force accuracy = 3.4966517e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.2302803 -3.2389265 21416.427 21423.901 51572.082 2.6176822e-10 0.16650415 3.4913971e-10 -74.691419 21136.37 21143.746 50897.688 2.5834515e-10 0.16432682 3.445741e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7662 Ave neighs/atom = 766.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6625746 -1.5368436 -2.265951) to (2.6625746 1.5368436 2.265951) with tilt (7.5022633e-17 -2.0267613e-05 -2.2397274e-17) triclinic box = (-2.6625746 -1.5372295 -2.265951) to (2.6625746 1.5372295 2.265951) with tilt (7.5022633e-17 -2.0267613e-05 -2.2397274e-17) triclinic box = (-2.6625746 -1.5372295 -2.26652) to (2.6625746 1.5372295 2.26652) with tilt (7.5022633e-17 -2.0267613e-05 -2.2397274e-17) triclinic box = (-2.6625746 -1.5372295 -2.26652) to (2.6625746 1.5372295 2.26652) with tilt (7.5041473e-17 -2.0267613e-05 -2.2397274e-17) triclinic box = (-2.6625746 -1.5372295 -2.26652) to (2.6625746 1.5372295 2.26652) with tilt (7.5041473e-17 -2.0272703e-05 -2.2397274e-17) triclinic box = (-2.6625746 -1.5372295 -2.26652) to (2.6625746 1.5372295 2.26652) with tilt (7.5041473e-17 -2.0272703e-05 -2.2402898e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30602778 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011617278 estimated relative force accuracy = 3.4985089e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.21726131 -3.2390295 20344.969 20352.401 49283.724 -1.1316605e-11 0.14572286 3.724316e-10 -74.693796 20078.923 20086.258 48639.254 -1.1168621e-11 0.14381728 3.6756141e-10 Loop time of 7.91e-07 on 1 procs for 0 steps with 10 atoms 126.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7638 ave 7638 max 7638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7638 Ave neighs/atom = 763.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6632431 -1.5372295 -2.26652) to (2.6632431 1.5372295 2.26652) with tilt (7.5041473e-17 -2.0272703e-05 -2.2402898e-17) triclinic box = (-2.6632431 -1.5376155 -2.26652) to (2.6632431 1.5376155 2.26652) with tilt (7.5041473e-17 -2.0272703e-05 -2.2402898e-17) triclinic box = (-2.6632431 -1.5376155 -2.2670891) to (2.6632431 1.5376155 2.2670891) with tilt (7.5041473e-17 -2.0272703e-05 -2.2402898e-17) triclinic box = (-2.6632431 -1.5376155 -2.2670891) to (2.6632431 1.5376155 2.2670891) with tilt (7.5060314e-17 -2.0272703e-05 -2.2402898e-17) triclinic box = (-2.6632431 -1.5376155 -2.2670891) to (2.6632431 1.5376155 2.2670891) with tilt (7.5060314e-17 -2.0277793e-05 -2.2402898e-17) triclinic box = (-2.6632431 -1.5376155 -2.2670891) to (2.6632431 1.5376155 2.2670891) with tilt (7.5060314e-17 -2.0277793e-05 -2.2408523e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30601559 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011623451 estimated relative force accuracy = 3.5003678e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.20424295 -3.2391316 19279.156 19286.538 46994.395 5.5576268e-11 0.13349382 -2.1716493e-10 -74.69615 19027.048 19034.333 46379.862 5.4849512e-11 0.13174816 -2.1432512e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7638 ave 7638 max 7638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7638 Ave neighs/atom = 763.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6639116 -1.5376155 -2.2670891) to (2.6639116 1.5376155 2.2670891) with tilt (7.5060314e-17 -2.0277793e-05 -2.2408523e-17) triclinic box = (-2.6639116 -1.5380014 -2.2670891) to (2.6639116 1.5380014 2.2670891) with tilt (7.5060314e-17 -2.0277793e-05 -2.2408523e-17) triclinic box = (-2.6639116 -1.5380014 -2.2676581) to (2.6639116 1.5380014 2.2676581) with tilt (7.5060314e-17 -2.0277793e-05 -2.2408523e-17) triclinic box = (-2.6639116 -1.5380014 -2.2676581) to (2.6639116 1.5380014 2.2676581) with tilt (7.5079154e-17 -2.0277793e-05 -2.2408523e-17) triclinic box = (-2.6639116 -1.5380014 -2.2676581) to (2.6639116 1.5380014 2.2676581) with tilt (7.5079154e-17 -2.0282883e-05 -2.2408523e-17) triclinic box = (-2.6639116 -1.5380014 -2.2676581) to (2.6639116 1.5380014 2.2676581) with tilt (7.5079154e-17 -2.0282883e-05 -2.2414148e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30600341 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001162963 estimated relative force accuracy = 3.5022286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.19122367 -3.2392269 18218.934 18226.273 44711.647 1.1554629e-11 0.11187923 2.5938704e-10 -74.698347 17980.69 17987.933 44126.965 1.1403532e-11 0.11041622 2.559951e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7626 ave 7626 max 7626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7626 Ave neighs/atom = 762.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6645801 -1.5380014 -2.2676581) to (2.6645801 1.5380014 2.2676581) with tilt (7.5079154e-17 -2.0282883e-05 -2.2414148e-17) triclinic box = (-2.6645801 -1.5383874 -2.2676581) to (2.6645801 1.5383874 2.2676581) with tilt (7.5079154e-17 -2.0282883e-05 -2.2414148e-17) triclinic box = (-2.6645801 -1.5383874 -2.2682272) to (2.6645801 1.5383874 2.2682272) with tilt (7.5079154e-17 -2.0282883e-05 -2.2414148e-17) triclinic box = (-2.6645801 -1.5383874 -2.2682272) to (2.6645801 1.5383874 2.2682272) with tilt (7.5097995e-17 -2.0282883e-05 -2.2414148e-17) triclinic box = (-2.6645801 -1.5383874 -2.2682272) to (2.6645801 1.5383874 2.2682272) with tilt (7.5097995e-17 -2.0287973e-05 -2.2414148e-17) triclinic box = (-2.6645801 -1.5383874 -2.2682272) to (2.6645801 1.5383874 2.2682272) with tilt (7.5097995e-17 -2.0287973e-05 -2.2419772e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30599123 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011635815 estimated relative force accuracy = 3.5040911e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.17820587 -3.2393167 17163.873 17171.217 42436.558 1.3572948e-10 0.10594657 3.9790197e-10 -74.700419 16939.426 16946.673 41881.627 1.3395458e-10 0.10456114 3.9269871e-10 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7626 ave 7626 max 7626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7626 Ave neighs/atom = 762.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6652486 -1.5383874 -2.2682272) to (2.6652486 1.5383874 2.2682272) with tilt (7.5097995e-17 -2.0287973e-05 -2.2419772e-17) triclinic box = (-2.6652486 -1.5387733 -2.2682272) to (2.6652486 1.5387733 2.2682272) with tilt (7.5097995e-17 -2.0287973e-05 -2.2419772e-17) triclinic box = (-2.6652486 -1.5387733 -2.2687962) to (2.6652486 1.5387733 2.2687962) with tilt (7.5097995e-17 -2.0287973e-05 -2.2419772e-17) triclinic box = (-2.6652486 -1.5387733 -2.2687962) to (2.6652486 1.5387733 2.2687962) with tilt (7.5116835e-17 -2.0287973e-05 -2.2419772e-17) triclinic box = (-2.6652486 -1.5387733 -2.2687962) to (2.6652486 1.5387733 2.2687962) with tilt (7.5116835e-17 -2.0293062e-05 -2.2419772e-17) triclinic box = (-2.6652486 -1.5387733 -2.2687962) to (2.6652486 1.5387733 2.2687962) with tilt (7.5116835e-17 -2.0293062e-05 -2.2425397e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30597905 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011642006 estimated relative force accuracy = 3.5059555e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.16518865 -3.2394068 16114.238 16121.556 40166.112 5.6300798e-11 0.10372842 4.2653806e-10 -74.702497 15903.516 15910.738 39640.87 5.5564567e-11 0.10237199 4.2096034e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7566 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7566 Ave neighs/atom = 756.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6659171 -1.5387733 -2.2687962) to (2.6659171 1.5387733 2.2687962) with tilt (7.5116835e-17 -2.0293062e-05 -2.2425397e-17) triclinic box = (-2.6659171 -1.5391593 -2.2687962) to (2.6659171 1.5391593 2.2687962) with tilt (7.5116835e-17 -2.0293062e-05 -2.2425397e-17) triclinic box = (-2.6659171 -1.5391593 -2.2693653) to (2.6659171 1.5391593 2.2693653) with tilt (7.5116835e-17 -2.0293062e-05 -2.2425397e-17) triclinic box = (-2.6659171 -1.5391593 -2.2693653) to (2.6659171 1.5391593 2.2693653) with tilt (7.5135675e-17 -2.0293062e-05 -2.2425397e-17) triclinic box = (-2.6659171 -1.5391593 -2.2693653) to (2.6659171 1.5391593 2.2693653) with tilt (7.5135675e-17 -2.0298152e-05 -2.2425397e-17) triclinic box = (-2.6659171 -1.5391593 -2.2693653) to (2.6659171 1.5391593 2.2693653) with tilt (7.5135675e-17 -2.0298152e-05 -2.2431021e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30596687 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011648203 estimated relative force accuracy = 3.5078216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.15217118 -3.2394796 15072.478 15079.808 37913.325 -6.5249523e-11 0.074909077 1.3071957e-10 -74.704174 14875.38 14882.614 37417.543 -6.4396272e-11 0.073929511 1.2901018e-10 Loop time of 6.32e-07 on 1 procs for 0 steps with 10 atoms 316.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7566 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7566 Ave neighs/atom = 756.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6665855 -1.5391593 -2.2693653) to (2.6665855 1.5391593 2.2693653) with tilt (7.5135675e-17 -2.0298152e-05 -2.2431021e-17) triclinic box = (-2.6665855 -1.5395452 -2.2693653) to (2.6665855 1.5395452 2.2693653) with tilt (7.5135675e-17 -2.0298152e-05 -2.2431021e-17) triclinic box = (-2.6665855 -1.5395452 -2.2699343) to (2.6665855 1.5395452 2.2699343) with tilt (7.5135675e-17 -2.0298152e-05 -2.2431021e-17) triclinic box = (-2.6665855 -1.5395452 -2.2699343) to (2.6665855 1.5395452 2.2699343) with tilt (7.5154516e-17 -2.0298152e-05 -2.2431021e-17) triclinic box = (-2.6665855 -1.5395452 -2.2699343) to (2.6665855 1.5395452 2.2699343) with tilt (7.5154516e-17 -2.0303242e-05 -2.2431021e-17) triclinic box = (-2.6665855 -1.5395452 -2.2699343) to (2.6665855 1.5395452 2.2699343) with tilt (7.5154516e-17 -2.0303242e-05 -2.2436646e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3059547 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011654405 estimated relative force accuracy = 3.5096895e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.13915404 -3.2395553 14033.584 14040.887 35657.218 3.0961232e-10 0.076760796 -1.1907153e-10 -74.70592 13850.071 13857.278 35190.938 3.055636e-10 0.075757015 -1.1751446e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7566 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7566 Ave neighs/atom = 756.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.667254 -1.5395452 -2.2699343) to (2.667254 1.5395452 2.2699343) with tilt (7.5154516e-17 -2.0303242e-05 -2.2436646e-17) triclinic box = (-2.667254 -1.5399312 -2.2699343) to (2.667254 1.5399312 2.2699343) with tilt (7.5154516e-17 -2.0303242e-05 -2.2436646e-17) triclinic box = (-2.667254 -1.5399312 -2.2705034) to (2.667254 1.5399312 2.2705034) with tilt (7.5154516e-17 -2.0303242e-05 -2.2436646e-17) triclinic box = (-2.667254 -1.5399312 -2.2705034) to (2.667254 1.5399312 2.2705034) with tilt (7.5173356e-17 -2.0303242e-05 -2.2436646e-17) triclinic box = (-2.667254 -1.5399312 -2.2705034) to (2.667254 1.5399312 2.2705034) with tilt (7.5173356e-17 -2.0308332e-05 -2.2436646e-17) triclinic box = (-2.667254 -1.5399312 -2.2705034) to (2.667254 1.5399312 2.2705034) with tilt (7.5173356e-17 -2.0308332e-05 -2.2442271e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30594252 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011660614 estimated relative force accuracy = 3.5115593e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.12613741 -3.239627 13000.53 13007.797 33407.002 2.9125509e-10 0.051743461 -5.7102954e-11 -74.707574 12830.526 12837.698 32970.147 2.8744642e-10 0.051066825 -5.6356233e-11 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7566 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7566 Ave neighs/atom = 756.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6679225 -1.5399312 -2.2705034) to (2.6679225 1.5399312 2.2705034) with tilt (7.5173356e-17 -2.0308332e-05 -2.2442271e-17) triclinic box = (-2.6679225 -1.5403171 -2.2705034) to (2.6679225 1.5403171 2.2705034) with tilt (7.5173356e-17 -2.0308332e-05 -2.2442271e-17) triclinic box = (-2.6679225 -1.5403171 -2.2710724) to (2.6679225 1.5403171 2.2710724) with tilt (7.5173356e-17 -2.0308332e-05 -2.2442271e-17) triclinic box = (-2.6679225 -1.5403171 -2.2710724) to (2.6679225 1.5403171 2.2710724) with tilt (7.5192197e-17 -2.0308332e-05 -2.2442271e-17) triclinic box = (-2.6679225 -1.5403171 -2.2710724) to (2.6679225 1.5403171 2.2710724) with tilt (7.5192197e-17 -2.0313422e-05 -2.2442271e-17) triclinic box = (-2.6679225 -1.5403171 -2.2710724) to (2.6679225 1.5403171 2.2710724) with tilt (7.5192197e-17 -2.0313422e-05 -2.2447895e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30593035 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011666829 estimated relative force accuracy = 3.5134308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.1131215 -3.2396385 11998.899 12006.161 31171.53 1.7296609e-10 0.049009459 -2.1419393e-10 -74.707839 11841.992 11849.16 30763.908 1.7070426e-10 0.048368576 -2.1139297e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 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 | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.668591 -1.5403171 -2.2710724) to (2.668591 1.5403171 2.2710724) with tilt (7.5192197e-17 -2.0313422e-05 -2.2447895e-17) triclinic box = (-2.668591 -1.5407031 -2.2710724) to (2.668591 1.5407031 2.2710724) with tilt (7.5192197e-17 -2.0313422e-05 -2.2447895e-17) triclinic box = (-2.668591 -1.5407031 -2.2716415) to (2.668591 1.5407031 2.2716415) with tilt (7.5192197e-17 -2.0313422e-05 -2.2447895e-17) triclinic box = (-2.668591 -1.5407031 -2.2716415) to (2.668591 1.5407031 2.2716415) with tilt (7.5211037e-17 -2.0313422e-05 -2.2447895e-17) triclinic box = (-2.668591 -1.5407031 -2.2716415) to (2.668591 1.5407031 2.2716415) with tilt (7.5211037e-17 -2.0318511e-05 -2.2447895e-17) triclinic box = (-2.668591 -1.5407031 -2.2716415) to (2.668591 1.5407031 2.2716415) with tilt (7.5211037e-17 -2.0318511e-05 -2.245352e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30591818 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011673049 estimated relative force accuracy = 3.5153041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.10010537 -3.2397004 10976.006 10983.243 28934.271 -8.4368949e-11 0.038123747 2.0198194e-10 -74.709266 10832.476 10839.618 28555.906 -8.3265678e-11 0.037625213 1.9934068e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6692595 -1.5407031 -2.2716415) to (2.6692595 1.5407031 2.2716415) with tilt (7.5211037e-17 -2.0318511e-05 -2.245352e-17) triclinic box = (-2.6692595 -1.541089 -2.2716415) to (2.6692595 1.541089 2.2716415) with tilt (7.5211037e-17 -2.0318511e-05 -2.245352e-17) triclinic box = (-2.6692595 -1.541089 -2.2722105) to (2.6692595 1.541089 2.2722105) with tilt (7.5211037e-17 -2.0318511e-05 -2.245352e-17) triclinic box = (-2.6692595 -1.541089 -2.2722105) to (2.6692595 1.541089 2.2722105) with tilt (7.5229878e-17 -2.0318511e-05 -2.245352e-17) triclinic box = (-2.6692595 -1.541089 -2.2722105) to (2.6692595 1.541089 2.2722105) with tilt (7.5229878e-17 -2.0323601e-05 -2.245352e-17) triclinic box = (-2.6692595 -1.541089 -2.2722105) to (2.6692595 1.541089 2.2722105) with tilt (7.5229878e-17 -2.0323601e-05 -2.2459145e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590601 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011679276 estimated relative force accuracy = 3.5171792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.087089845 -3.2397565 9958.8515 9966.0437 26703.585 -1.7000813e-11 0.021502507 1.0169543e-10 -74.710561 9828.6222 9835.7204 26354.389 -1.6778498e-11 0.021221325 1.0036558e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.669928 -1.541089 -2.2722105) to (2.669928 1.541089 2.2722105) with tilt (7.5229878e-17 -2.0323601e-05 -2.2459145e-17) triclinic box = (-2.669928 -1.541475 -2.2722105) to (2.669928 1.541475 2.2722105) with tilt (7.5229878e-17 -2.0323601e-05 -2.2459145e-17) triclinic box = (-2.669928 -1.541475 -2.2727796) to (2.669928 1.541475 2.2727796) with tilt (7.5229878e-17 -2.0323601e-05 -2.2459145e-17) triclinic box = (-2.669928 -1.541475 -2.2727796) to (2.669928 1.541475 2.2727796) with tilt (7.5248718e-17 -2.0323601e-05 -2.2459145e-17) triclinic box = (-2.669928 -1.541475 -2.2727796) to (2.669928 1.541475 2.2727796) with tilt (7.5248718e-17 -2.0328691e-05 -2.2459145e-17) triclinic box = (-2.669928 -1.541475 -2.2727796) to (2.669928 1.541475 2.2727796) with tilt (7.5248718e-17 -2.0328691e-05 -2.2464769e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30589384 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011685508 estimated relative force accuracy = 3.5190561e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.074074985 -3.2398085 8946.9973 8954.1623 24478.639 3.3320644e-10 0.013555433 3.4839287e-10 -74.71176 8829.9998 8837.0711 24158.539 3.2884919e-10 0.013378173 3.4383703e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6705965 -1.541475 -2.2727796) to (2.6705965 1.541475 2.2727796) with tilt (7.5248718e-17 -2.0328691e-05 -2.2464769e-17) triclinic box = (-2.6705965 -1.5418609 -2.2727796) to (2.6705965 1.5418609 2.2727796) with tilt (7.5248718e-17 -2.0328691e-05 -2.2464769e-17) triclinic box = (-2.6705965 -1.5418609 -2.2733486) to (2.6705965 1.5418609 2.2733486) with tilt (7.5248718e-17 -2.0328691e-05 -2.2464769e-17) triclinic box = (-2.6705965 -1.5418609 -2.2733486) to (2.6705965 1.5418609 2.2733486) with tilt (7.5267558e-17 -2.0328691e-05 -2.2464769e-17) triclinic box = (-2.6705965 -1.5418609 -2.2733486) to (2.6705965 1.5418609 2.2733486) with tilt (7.5267558e-17 -2.0333781e-05 -2.2464769e-17) triclinic box = (-2.6705965 -1.5418609 -2.2733486) to (2.6705965 1.5418609 2.2733486) with tilt (7.5267558e-17 -2.0333781e-05 -2.2470394e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30588168 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011691747 estimated relative force accuracy = 3.5209348e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.061060423 -3.2398557 7940.2875 7947.441 22260.053 -3.6428317e-11 -0.001567151 5.5087931e-11 -74.712848 7836.4545 7843.5144 21968.964 -3.5951954e-11 -0.0015466578 5.4367561e-11 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6712649 -1.5418609 -2.2733486) to (2.6712649 1.5418609 2.2733486) with tilt (7.5267558e-17 -2.0333781e-05 -2.2470394e-17) triclinic box = (-2.6712649 -1.5422468 -2.2733486) to (2.6712649 1.5422468 2.2733486) with tilt (7.5267558e-17 -2.0333781e-05 -2.2470394e-17) triclinic box = (-2.6712649 -1.5422468 -2.2739177) to (2.6712649 1.5422468 2.2739177) with tilt (7.5267558e-17 -2.0333781e-05 -2.2470394e-17) triclinic box = (-2.6712649 -1.5422468 -2.2739177) to (2.6712649 1.5422468 2.2739177) with tilt (7.5286399e-17 -2.0333781e-05 -2.2470394e-17) triclinic box = (-2.6712649 -1.5422468 -2.2739177) to (2.6712649 1.5422468 2.2739177) with tilt (7.5286399e-17 -2.0338871e-05 -2.2470394e-17) triclinic box = (-2.6712649 -1.5422468 -2.2739177) to (2.6712649 1.5422468 2.2739177) with tilt (7.5286399e-17 -2.0338871e-05 -2.2476018e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30145229 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015946152 estimated relative force accuracy = 4.8021363e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 309 0.048046048 -3.2398992 6937.4737 6944.667 20047.061 6.3244983e-11 -0.0136005 9.147967e-12 -74.71385 6846.7542 6853.8534 19784.911 6.2417945e-11 -0.01342265 9.0283415e-12 Loop time of 6.52e-07 on 1 procs for 0 steps with 10 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6719334 -1.5422468 -2.2739177) to (2.6719334 1.5422468 2.2739177) with tilt (7.5286399e-17 -2.0338871e-05 -2.2476018e-17) triclinic box = (-2.6719334 -1.5426328 -2.2739177) to (2.6719334 1.5426328 2.2739177) with tilt (7.5286399e-17 -2.0338871e-05 -2.2476018e-17) triclinic box = (-2.6719334 -1.5426328 -2.2744867) to (2.6719334 1.5426328 2.2744867) with tilt (7.5286399e-17 -2.0338871e-05 -2.2476018e-17) triclinic box = (-2.6719334 -1.5426328 -2.2744867) to (2.6719334 1.5426328 2.2744867) with tilt (7.5305239e-17 -2.0338871e-05 -2.2476018e-17) triclinic box = (-2.6719334 -1.5426328 -2.2744867) to (2.6719334 1.5426328 2.2744867) with tilt (7.5305239e-17 -2.034396e-05 -2.2476018e-17) triclinic box = (-2.6719334 -1.5426328 -2.2744867) to (2.6719334 1.5426328 2.2744867) with tilt (7.5305239e-17 -2.034396e-05 -2.2481643e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585735 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011704241 estimated relative force accuracy = 3.5246975e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.035031416 -3.239933 5942.5539 5949.6748 17842.361 3.4048838e-10 -0.029296872 -2.0348404e-11 -74.714631 5864.8447 5871.8724 17609.041 3.360359e-10 -0.028913765 -2.0082313e-11 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6726019 -1.5426328 -2.2744867) to (2.6726019 1.5426328 2.2744867) with tilt (7.5305239e-17 -2.034396e-05 -2.2481643e-17) triclinic box = (-2.6726019 -1.5430187 -2.2744867) to (2.6726019 1.5430187 2.2744867) with tilt (7.5305239e-17 -2.034396e-05 -2.2481643e-17) triclinic box = (-2.6726019 -1.5430187 -2.2750558) to (2.6726019 1.5430187 2.2750558) with tilt (7.5305239e-17 -2.034396e-05 -2.2481643e-17) triclinic box = (-2.6726019 -1.5430187 -2.2750558) to (2.6726019 1.5430187 2.2750558) with tilt (7.532408e-17 -2.034396e-05 -2.2481643e-17) triclinic box = (-2.6726019 -1.5430187 -2.2750558) to (2.6726019 1.5430187 2.2750558) with tilt (7.532408e-17 -2.034905e-05 -2.2481643e-17) triclinic box = (-2.6726019 -1.5430187 -2.2750558) to (2.6726019 1.5430187 2.2750558) with tilt (7.532408e-17 -2.034905e-05 -2.2487268e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584519 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011710497 estimated relative force accuracy = 3.5265815e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.022017963 -3.2399663 4951.7039 4958.7936 15642.557 2.9289281e-10 -0.042935014 3.7947251e-10 -74.715398 4886.9518 4893.9488 15438.003 2.8906273e-10 -0.042373564 3.7451025e-10 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6732704 -1.5430187 -2.2750558) to (2.6732704 1.5430187 2.2750558) with tilt (7.532408e-17 -2.034905e-05 -2.2487268e-17) triclinic box = (-2.6732704 -1.5434047 -2.2750558) to (2.6732704 1.5434047 2.2750558) with tilt (7.532408e-17 -2.034905e-05 -2.2487268e-17) triclinic box = (-2.6732704 -1.5434047 -2.2756248) to (2.6732704 1.5434047 2.2756248) with tilt (7.532408e-17 -2.034905e-05 -2.2487268e-17) triclinic box = (-2.6732704 -1.5434047 -2.2756248) to (2.6732704 1.5434047 2.2756248) with tilt (7.534292e-17 -2.034905e-05 -2.2487268e-17) triclinic box = (-2.6732704 -1.5434047 -2.2756248) to (2.6732704 1.5434047 2.2756248) with tilt (7.534292e-17 -2.035414e-05 -2.2487268e-17) triclinic box = (-2.6732704 -1.5434047 -2.2756248) to (2.6732704 1.5434047 2.2756248) with tilt (7.534292e-17 -2.035414e-05 -2.2492892e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30583303 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001171676 estimated relative force accuracy = 3.5284673e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.0090056206 -3.2399957 3965.463 3972.5762 13448.311 4.9710713e-11 -0.0514496 5.0822643e-10 -74.716077 3913.6077 3920.6279 13272.452 4.906066e-11 -0.050776807 5.0158049e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6739389 -1.5434047 -2.2756248) to (2.6739389 1.5434047 2.2756248) with tilt (7.534292e-17 -2.035414e-05 -2.2492892e-17) triclinic box = (-2.6739389 -1.5437906 -2.2756248) to (2.6739389 1.5437906 2.2756248) with tilt (7.534292e-17 -2.035414e-05 -2.2492892e-17) triclinic box = (-2.6739389 -1.5437906 -2.2761939) to (2.6739389 1.5437906 2.2761939) with tilt (7.534292e-17 -2.035414e-05 -2.2492892e-17) triclinic box = (-2.6739389 -1.5437906 -2.2761939) to (2.6739389 1.5437906 2.2761939) with tilt (7.5361761e-17 -2.035414e-05 -2.2492892e-17) triclinic box = (-2.6739389 -1.5437906 -2.2761939) to (2.6739389 1.5437906 2.2761939) with tilt (7.5361761e-17 -2.035923e-05 -2.2492892e-17) triclinic box = (-2.6739389 -1.5437906 -2.2761939) to (2.6739389 1.5437906 2.2761939) with tilt (7.5361761e-17 -2.035923e-05 -2.2498517e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30582087 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011723028 estimated relative force accuracy = 3.5303549e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.0040177992 -3.2400178 2983.9962 2991.0427 11260.796 4.2009832e-11 -0.068294027 5.5293445e-10 -74.716585 2944.9753 2951.9297 11113.542 4.1460481e-11 -0.067400964 5.4570387e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6746074 -1.5437906 -2.2761939) to (2.6746074 1.5437906 2.2761939) with tilt (7.5361761e-17 -2.035923e-05 -2.2498517e-17) triclinic box = (-2.6746074 -1.5441766 -2.2761939) to (2.6746074 1.5441766 2.2761939) with tilt (7.5361761e-17 -2.035923e-05 -2.2498517e-17) triclinic box = (-2.6746074 -1.5441766 -2.2767629) to (2.6746074 1.5441766 2.2767629) with tilt (7.5361761e-17 -2.035923e-05 -2.2498517e-17) triclinic box = (-2.6746074 -1.5441766 -2.2767629) to (2.6746074 1.5441766 2.2767629) with tilt (7.5380601e-17 -2.035923e-05 -2.2498517e-17) triclinic box = (-2.6746074 -1.5441766 -2.2767629) to (2.6746074 1.5441766 2.2767629) with tilt (7.5380601e-17 -2.036432e-05 -2.2498517e-17) triclinic box = (-2.6746074 -1.5441766 -2.2767629) to (2.6746074 1.5441766 2.2767629) with tilt (7.5380601e-17 -2.036432e-05 -2.2504142e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580872 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011729302 estimated relative force accuracy = 3.5322443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.017030617 -3.2400281 2011.1364 2018.1226 9083.2231 1.069184e-10 -0.083236015 2.5157573e-10 -74.716824 1984.8373 1991.7322 8964.4442 1.0552026e-10 -0.08214756 2.4828594e-10 Loop time of 8.11e-07 on 1 procs for 0 steps with 10 atoms 246.6% 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 | | 8.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6752758 -1.5441766 -2.2767629) to (2.6752758 1.5441766 2.2767629) with tilt (7.5380601e-17 -2.036432e-05 -2.2504142e-17) triclinic box = (-2.6752758 -1.5445625 -2.2767629) to (2.6752758 1.5445625 2.2767629) with tilt (7.5380601e-17 -2.036432e-05 -2.2504142e-17) triclinic box = (-2.6752758 -1.5445625 -2.277332) to (2.6752758 1.5445625 2.277332) with tilt (7.5380601e-17 -2.036432e-05 -2.2504142e-17) triclinic box = (-2.6752758 -1.5445625 -2.277332) to (2.6752758 1.5445625 2.277332) with tilt (7.5399442e-17 -2.036432e-05 -2.2504142e-17) triclinic box = (-2.6752758 -1.5445625 -2.277332) to (2.6752758 1.5445625 2.277332) with tilt (7.5399442e-17 -2.0369409e-05 -2.2504142e-17) triclinic box = (-2.6752758 -1.5445625 -2.277332) to (2.6752758 1.5445625 2.277332) with tilt (7.5399442e-17 -2.0369409e-05 -2.2509766e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579656 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011735582 estimated relative force accuracy = 3.5341355e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.030042125 -3.240045 1039.9908 1046.9834 6907.647 1.1328154e-10 -0.093939604 1.6424062e-10 -74.717212 1026.3911 1033.2923 6817.3176 1.1180019e-10 -0.092711181 1.6209289e-10 Loop time of 6.52e-07 on 1 procs for 0 steps with 10 atoms 306.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6759443 -1.5445625 -2.277332) to (2.6759443 1.5445625 2.277332) with tilt (7.5399442e-17 -2.0369409e-05 -2.2509766e-17) triclinic box = (-2.6759443 -1.5449485 -2.277332) to (2.6759443 1.5449485 2.277332) with tilt (7.5399442e-17 -2.0369409e-05 -2.2509766e-17) triclinic box = (-2.6759443 -1.5449485 -2.277901) to (2.6759443 1.5449485 2.277901) with tilt (7.5399442e-17 -2.0369409e-05 -2.2509766e-17) triclinic box = (-2.6759443 -1.5449485 -2.277901) to (2.6759443 1.5449485 2.277901) with tilt (7.5418282e-17 -2.0369409e-05 -2.2509766e-17) triclinic box = (-2.6759443 -1.5449485 -2.277901) to (2.6759443 1.5449485 2.277901) with tilt (7.5418282e-17 -2.0374499e-05 -2.2509766e-17) triclinic box = (-2.6759443 -1.5449485 -2.277901) to (2.6759443 1.5449485 2.277901) with tilt (7.5418282e-17 -2.0374499e-05 -2.2515391e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578441 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011741867 estimated relative force accuracy = 3.5360285e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.043053937 -3.2400534 74.19094 81.165651 4739.2123 1.3433836e-10 -0.10666828 2.1127023e-10 -74.717406 73.220765 80.104269 4677.2389 1.3258165e-10 -0.10527341 2.0850751e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6766128 -1.5449485 -2.277901) to (2.6766128 1.5449485 2.277901) with tilt (7.5418282e-17 -2.0374499e-05 -2.2515391e-17) triclinic box = (-2.6766128 -1.5453344 -2.277901) to (2.6766128 1.5453344 2.277901) with tilt (7.5418282e-17 -2.0374499e-05 -2.2515391e-17) triclinic box = (-2.6766128 -1.5453344 -2.2784701) to (2.6766128 1.5453344 2.2784701) with tilt (7.5418282e-17 -2.0374499e-05 -2.2515391e-17) triclinic box = (-2.6766128 -1.5453344 -2.2784701) to (2.6766128 1.5453344 2.2784701) with tilt (7.5437122e-17 -2.0374499e-05 -2.2515391e-17) triclinic box = (-2.6766128 -1.5453344 -2.2784701) to (2.6766128 1.5453344 2.2784701) with tilt (7.5437122e-17 -2.0379589e-05 -2.2515391e-17) triclinic box = (-2.6766128 -1.5453344 -2.2784701) to (2.6766128 1.5453344 2.2784701) with tilt (7.5437122e-17 -2.0379589e-05 -2.2521015e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30136385 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016019612 estimated relative force accuracy = 4.8242587e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 309 0.056065309 -3.240052 -886.6409 -879.68596 2575.9279 2.3226904e-10 -0.11688793 4.7041636e-11 -74.717374 -875.04653 -868.18254 2542.2431 2.2923172e-10 -0.11535942 4.6426485e-11 Loop time of 6.31e-07 on 1 procs for 0 steps with 10 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6772813 -1.5453344 -2.2784701) to (2.6772813 1.5453344 2.2784701) with tilt (7.5437122e-17 -2.0379589e-05 -2.2521015e-17) triclinic box = (-2.6772813 -1.5457204 -2.2784701) to (2.6772813 1.5457204 2.2784701) with tilt (7.5437122e-17 -2.0379589e-05 -2.2521015e-17) triclinic box = (-2.6772813 -1.5457204 -2.2790391) to (2.6772813 1.5457204 2.2790391) with tilt (7.5437122e-17 -2.0379589e-05 -2.2521015e-17) triclinic box = (-2.6772813 -1.5457204 -2.2790391) to (2.6772813 1.5457204 2.2790391) with tilt (7.5455963e-17 -2.0379589e-05 -2.2521015e-17) triclinic box = (-2.6772813 -1.5457204 -2.2790391) to (2.6772813 1.5457204 2.2790391) with tilt (7.5455963e-17 -2.0384679e-05 -2.2521015e-17) triclinic box = (-2.6772813 -1.5457204 -2.2790391) to (2.6772813 1.5457204 2.2790391) with tilt (7.5455963e-17 -2.0384679e-05 -2.252664e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30135279 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016028829 estimated relative force accuracy = 4.8270341e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 309 0.069076231 -3.2400533 -1842.2064 -1835.2531 418.69039 6.4509538e-11 -0.12418693 6.0729442e-10 -74.717406 -1818.1164 -1811.254 413.21528 6.3665964e-11 -0.12256297 5.99353e-10 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 297.6% 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 | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6779498 -1.5457204 -2.2790391) to (2.6779498 1.5457204 2.2790391) with tilt (7.5455963e-17 -2.0384679e-05 -2.252664e-17) triclinic box = (-2.6779498 -1.5461063 -2.2790391) to (2.6779498 1.5461063 2.2790391) with tilt (7.5455963e-17 -2.0384679e-05 -2.252664e-17) triclinic box = (-2.6779498 -1.5461063 -2.2796082) to (2.6779498 1.5461063 2.2796082) with tilt (7.5455963e-17 -2.0384679e-05 -2.252664e-17) triclinic box = (-2.6779498 -1.5461063 -2.2796082) to (2.6779498 1.5461063 2.2796082) with tilt (7.5474803e-17 -2.0384679e-05 -2.252664e-17) triclinic box = (-2.6779498 -1.5461063 -2.2796082) to (2.6779498 1.5461063 2.2796082) with tilt (7.5474803e-17 -2.0389769e-05 -2.252664e-17) triclinic box = (-2.6779498 -1.5461063 -2.2796082) to (2.6779498 1.5461063 2.2796082) with tilt (7.5474803e-17 -2.0389769e-05 -2.2532265e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574796 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001176076 estimated relative force accuracy = 3.5417181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.082087387 -3.2400498 -2792.0597 -2785.1155 -1731.2664 1.8615526e-10 -0.14893329 2.0861711e-10 -74.717324 -2755.5487 -2748.6952 -1708.6271 1.8372096e-10 -0.14698573 2.0588908e-10 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6786183 -1.5461063 -2.2796082) to (2.6786183 1.5461063 2.2796082) with tilt (7.5474803e-17 -2.0389769e-05 -2.2532265e-17) triclinic box = (-2.6786183 -1.5464923 -2.2796082) to (2.6786183 1.5464923 2.2796082) with tilt (7.5474803e-17 -2.0389769e-05 -2.2532265e-17) triclinic box = (-2.6786183 -1.5464923 -2.2801772) to (2.6786183 1.5464923 2.2801772) with tilt (7.5474803e-17 -2.0389769e-05 -2.2532265e-17) triclinic box = (-2.6786183 -1.5464923 -2.2801772) to (2.6786183 1.5464923 2.2801772) with tilt (7.5493644e-17 -2.0389769e-05 -2.2532265e-17) triclinic box = (-2.6786183 -1.5464923 -2.2801772) to (2.6786183 1.5464923 2.2801772) with tilt (7.5493644e-17 -2.0394858e-05 -2.2532265e-17) triclinic box = (-2.6786183 -1.5464923 -2.2801772) to (2.6786183 1.5464923 2.2801772) with tilt (7.5493644e-17 -2.0394858e-05 -2.2537889e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573582 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001176707 estimated relative force accuracy = 3.5436182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.09509782 -3.2400337 -3736.7994 -3729.9041 -3875.1142 2.0823122e-10 -0.14723519 2.3530929e-10 -74.716952 -3687.9342 -3681.1291 -3824.4404 2.0550824e-10 -0.14530984 2.3223221e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6792868 -1.5464923 -2.2801772) to (2.6792868 1.5464923 2.2801772) with tilt (7.5493644e-17 -2.0394858e-05 -2.2537889e-17) triclinic box = (-2.6792868 -1.5468782 -2.2801772) to (2.6792868 1.5468782 2.2801772) with tilt (7.5493644e-17 -2.0394858e-05 -2.2537889e-17) triclinic box = (-2.6792868 -1.5468782 -2.2807463) to (2.6792868 1.5468782 2.2807463) with tilt (7.5493644e-17 -2.0394858e-05 -2.2537889e-17) triclinic box = (-2.6792868 -1.5468782 -2.2807463) to (2.6792868 1.5468782 2.2807463) with tilt (7.5512484e-17 -2.0394858e-05 -2.2537889e-17) triclinic box = (-2.6792868 -1.5468782 -2.2807463) to (2.6792868 1.5468782 2.2807463) with tilt (7.5512484e-17 -2.0399948e-05 -2.2537889e-17) triclinic box = (-2.6792868 -1.5468782 -2.2807463) to (2.6792868 1.5468782 2.2807463) with tilt (7.5512484e-17 -2.0399948e-05 -2.2543514e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572367 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011773385 estimated relative force accuracy = 3.54552e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.10810797 -3.2400179 -4677.2426 -4670.3598 -6014.1892 1.8068478e-10 -0.17301429 3.0332245e-10 -74.716588 -4616.0795 -4609.2867 -5935.5432 1.7832202e-10 -0.17075183 2.9935599e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7410 ave 7410 max 7410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7410 Ave neighs/atom = 741 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6799552 -1.5468782 -2.2807463) to (2.6799552 1.5468782 2.2807463) with tilt (7.5512484e-17 -2.0399948e-05 -2.2543514e-17) triclinic box = (-2.6799552 -1.5472642 -2.2807463) to (2.6799552 1.5472642 2.2807463) with tilt (7.5512484e-17 -2.0399948e-05 -2.2543514e-17) triclinic box = (-2.6799552 -1.5472642 -2.2813153) to (2.6799552 1.5472642 2.2813153) with tilt (7.5512484e-17 -2.0399948e-05 -2.2543514e-17) triclinic box = (-2.6799552 -1.5472642 -2.2813153) to (2.6799552 1.5472642 2.2813153) with tilt (7.5531325e-17 -2.0399948e-05 -2.2543514e-17) triclinic box = (-2.6799552 -1.5472642 -2.2813153) to (2.6799552 1.5472642 2.2813153) with tilt (7.5531325e-17 -2.0405038e-05 -2.2543514e-17) triclinic box = (-2.6799552 -1.5472642 -2.2813153) to (2.6799552 1.5472642 2.2813153) with tilt (7.5531325e-17 -2.0405038e-05 -2.2549139e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571153 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011779707 estimated relative force accuracy = 3.5474237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.12111691 -3.2399986 -5612.781 -5605.87 -8146.624 1.9408128e-10 -0.19325319 1.8569118e-10 -74.716144 -5539.3842 -5532.5636 -8040.0928 1.9154334e-10 -0.19072607 1.8326295e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7410 ave 7410 max 7410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7410 Ave neighs/atom = 741 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6806237 -1.5472642 -2.2813153) to (2.6806237 1.5472642 2.2813153) with tilt (7.5531325e-17 -2.0405038e-05 -2.2549139e-17) triclinic box = (-2.6806237 -1.5476501 -2.2813153) to (2.6806237 1.5476501 2.2813153) with tilt (7.5531325e-17 -2.0405038e-05 -2.2549139e-17) triclinic box = (-2.6806237 -1.5476501 -2.2818843) to (2.6806237 1.5476501 2.2818843) with tilt (7.5531325e-17 -2.0405038e-05 -2.2549139e-17) triclinic box = (-2.6806237 -1.5476501 -2.2818843) to (2.6806237 1.5476501 2.2818843) with tilt (7.5550165e-17 -2.0405038e-05 -2.2549139e-17) triclinic box = (-2.6806237 -1.5476501 -2.2818843) to (2.6806237 1.5476501 2.2818843) with tilt (7.5550165e-17 -2.0410128e-05 -2.2549139e-17) triclinic box = (-2.6806237 -1.5476501 -2.2818843) to (2.6806237 1.5476501 2.2818843) with tilt (7.5550165e-17 -2.0410128e-05 -2.2554763e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569939 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011786034 estimated relative force accuracy = 3.5493291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.13412721 -3.2399604 -6537.9557 -6531.0839 -10268.448 1.6059705e-10 -0.18840939 2.2513723e-10 -74.715262 -6452.4606 -6445.6786 -10134.17 1.5849697e-10 -0.18594561 2.2219317e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7410 ave 7410 max 7410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7410 Ave neighs/atom = 741 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6812922 -1.5476501 -2.2818843) to (2.6812922 1.5476501 2.2818843) with tilt (7.5550165e-17 -2.0410128e-05 -2.2554763e-17) triclinic box = (-2.6812922 -1.5480361 -2.2818843) to (2.6812922 1.5480361 2.2818843) with tilt (7.5550165e-17 -2.0410128e-05 -2.2554763e-17) triclinic box = (-2.6812922 -1.5480361 -2.2824534) to (2.6812922 1.5480361 2.2824534) with tilt (7.5550165e-17 -2.0410128e-05 -2.2554763e-17) triclinic box = (-2.6812922 -1.5480361 -2.2824534) to (2.6812922 1.5480361 2.2824534) with tilt (7.5569006e-17 -2.0410128e-05 -2.2554763e-17) triclinic box = (-2.6812922 -1.5480361 -2.2824534) to (2.6812922 1.5480361 2.2824534) with tilt (7.5569006e-17 -2.0415218e-05 -2.2554763e-17) triclinic box = (-2.6812922 -1.5480361 -2.2824534) to (2.6812922 1.5480361 2.2824534) with tilt (7.5569006e-17 -2.0415218e-05 -2.2560388e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568725 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011792367 estimated relative force accuracy = 3.5512363e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.14713601 -3.239926 -7463.1268 -7456.3212 -12388.688 2.4712812e-10 -0.19524462 9.2639502e-11 -74.714469 -7365.5335 -7358.8169 -12226.685 2.4389649e-10 -0.19269145 9.142808e-11 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7386 Ave neighs/atom = 738.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6819607 -1.5480361 -2.2824534) to (2.6819607 1.5480361 2.2824534) with tilt (7.5569006e-17 -2.0415218e-05 -2.2560388e-17) triclinic box = (-2.6819607 -1.548422 -2.2824534) to (2.6819607 1.548422 2.2824534) with tilt (7.5569006e-17 -2.0415218e-05 -2.2560388e-17) triclinic box = (-2.6819607 -1.548422 -2.2830224) to (2.6819607 1.548422 2.2830224) with tilt (7.5569006e-17 -2.0415218e-05 -2.2560388e-17) triclinic box = (-2.6819607 -1.548422 -2.2830224) to (2.6819607 1.548422 2.2830224) with tilt (7.5587846e-17 -2.0415218e-05 -2.2560388e-17) triclinic box = (-2.6819607 -1.548422 -2.2830224) to (2.6819607 1.548422 2.2830224) with tilt (7.5587846e-17 -2.0420308e-05 -2.2560388e-17) triclinic box = (-2.6819607 -1.548422 -2.2830224) to (2.6819607 1.548422 2.2830224) with tilt (7.5587846e-17 -2.0420308e-05 -2.2566013e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567511 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011798706 estimated relative force accuracy = 3.5531453e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.16014434 -3.2398945 -8384.3531 -8377.51 -14504.22 9.7815589e-11 -0.21430698 2.9406469e-10 -74.713742 -8274.7131 -8267.9596 -14314.552 9.6536481e-11 -0.21150454 2.9021928e-10 Loop time of 6.52e-07 on 1 procs for 0 steps with 10 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7386 Ave neighs/atom = 738.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6826292 -1.548422 -2.2830224) to (2.6826292 1.548422 2.2830224) with tilt (7.5587846e-17 -2.0420308e-05 -2.2566013e-17) triclinic box = (-2.6826292 -1.548808 -2.2830224) to (2.6826292 1.548808 2.2830224) with tilt (7.5587846e-17 -2.0420308e-05 -2.2566013e-17) triclinic box = (-2.6826292 -1.548808 -2.2835915) to (2.6826292 1.548808 2.2835915) with tilt (7.5587846e-17 -2.0420308e-05 -2.2566013e-17) triclinic box = (-2.6826292 -1.548808 -2.2835915) to (2.6826292 1.548808 2.2835915) with tilt (7.5606686e-17 -2.0420308e-05 -2.2566013e-17) triclinic box = (-2.6826292 -1.548808 -2.2835915) to (2.6826292 1.548808 2.2835915) with tilt (7.5606686e-17 -2.0425397e-05 -2.2566013e-17) triclinic box = (-2.6826292 -1.548808 -2.2835915) to (2.6826292 1.548808 2.2835915) with tilt (7.5606686e-17 -2.0425397e-05 -2.2571637e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30566298 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011805051 estimated relative force accuracy = 3.5550561e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.17315192 -3.2398564 -9300.5878 -9293.8237 -16612.814 2.0410493e-10 -0.22752632 1.6578087e-10 -74.712863 -9178.9665 -9172.2908 -16395.573 2.014359e-10 -0.22455102 1.63613e-10 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7380 ave 7380 max 7380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7380 Ave neighs/atom = 738 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6832977 -1.548808 -2.2835915) to (2.6832977 1.548808 2.2835915) with tilt (7.5606686e-17 -2.0425397e-05 -2.2571637e-17) triclinic box = (-2.6832977 -1.5491939 -2.2835915) to (2.6832977 1.5491939 2.2835915) with tilt (7.5606686e-17 -2.0425397e-05 -2.2571637e-17) triclinic box = (-2.6832977 -1.5491939 -2.2841605) to (2.6832977 1.5491939 2.2841605) with tilt (7.5606686e-17 -2.0425397e-05 -2.2571637e-17) triclinic box = (-2.6832977 -1.5491939 -2.2841605) to (2.6832977 1.5491939 2.2841605) with tilt (7.5625527e-17 -2.0425397e-05 -2.2571637e-17) triclinic box = (-2.6832977 -1.5491939 -2.2841605) to (2.6832977 1.5491939 2.2841605) with tilt (7.5625527e-17 -2.0430487e-05 -2.2571637e-17) triclinic box = (-2.6832977 -1.5491939 -2.2841605) to (2.6832977 1.5491939 2.2841605) with tilt (7.5625527e-17 -2.0430487e-05 -2.2577262e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30565085 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011811402 estimated relative force accuracy = 3.5569686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.18616098 -3.2398113 -10211.496 -10204.731 -18716.478 8.9630713e-11 -0.24900906 4.6208562e-10 -74.711825 -10077.963 -10071.287 -18471.728 8.8458636e-11 -0.24575283 4.5604305e-10 Loop time of 7.61e-07 on 1 procs for 0 steps with 10 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7380 ave 7380 max 7380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7380 Ave neighs/atom = 738 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6839661 -1.5491939 -2.2841605) to (2.6839661 1.5491939 2.2841605) with tilt (7.5625527e-17 -2.0430487e-05 -2.2577262e-17) triclinic box = (-2.6839661 -1.5495799 -2.2841605) to (2.6839661 1.5495799 2.2841605) with tilt (7.5625527e-17 -2.0430487e-05 -2.2577262e-17) triclinic box = (-2.6839661 -1.5495799 -2.2847296) to (2.6839661 1.5495799 2.2847296) with tilt (7.5625527e-17 -2.0430487e-05 -2.2577262e-17) triclinic box = (-2.6839661 -1.5495799 -2.2847296) to (2.6839661 1.5495799 2.2847296) with tilt (7.5644367e-17 -2.0430487e-05 -2.2577262e-17) triclinic box = (-2.6839661 -1.5495799 -2.2847296) to (2.6839661 1.5495799 2.2847296) with tilt (7.5644367e-17 -2.0435577e-05 -2.2577262e-17) triclinic box = (-2.6839661 -1.5495799 -2.2847296) to (2.6839661 1.5495799 2.2847296) with tilt (7.5644367e-17 -2.0435577e-05 -2.2582886e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563871 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011817759 estimated relative force accuracy = 3.558883e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.19916795 -3.2397607 -11117.93 -11111.16 -20813.345 -2.2700307e-10 -0.24550554 1.3097521e-10 -74.710657 -10972.544 -10965.863 -20541.175 -2.2403461e-10 -0.24229513 1.2926248e-10 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7380 ave 7380 max 7380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7380 Ave neighs/atom = 738 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6846346 -1.5495799 -2.2847296) to (2.6846346 1.5495799 2.2847296) with tilt (7.5644367e-17 -2.0435577e-05 -2.2582886e-17) triclinic box = (-2.6846346 -1.5499658 -2.2847296) to (2.6846346 1.5499658 2.2847296) with tilt (7.5644367e-17 -2.0435577e-05 -2.2582886e-17) triclinic box = (-2.6846346 -1.5499658 -2.2852986) to (2.6846346 1.5499658 2.2852986) with tilt (7.5644367e-17 -2.0435577e-05 -2.2582886e-17) triclinic box = (-2.6846346 -1.5499658 -2.2852986) to (2.6846346 1.5499658 2.2852986) with tilt (7.5663208e-17 -2.0435577e-05 -2.2582886e-17) triclinic box = (-2.6846346 -1.5499658 -2.2852986) to (2.6846346 1.5499658 2.2852986) with tilt (7.5663208e-17 -2.0440667e-05 -2.2582886e-17) triclinic box = (-2.6846346 -1.5499658 -2.2852986) to (2.6846346 1.5499658 2.2852986) with tilt (7.5663208e-17 -2.0440667e-05 -2.2588511e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30562658 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011824121 estimated relative force accuracy = 3.5607991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.21217441 -3.2397115 -12019.971 -12013.276 -22905.025 4.0875069e-10 -0.25089915 6.4268222e-11 -74.709522 -11862.789 -11856.182 -22605.502 4.0340557e-10 -0.24761821 6.3427804e-11 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7380 ave 7380 max 7380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7380 Ave neighs/atom = 738 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6853031 -1.5499658 -2.2852986) to (2.6853031 1.5499658 2.2852986) with tilt (7.5663208e-17 -2.0440667e-05 -2.2588511e-17) triclinic box = (-2.6853031 -1.5503517 -2.2852986) to (2.6853031 1.5503517 2.2852986) with tilt (7.5663208e-17 -2.0440667e-05 -2.2588511e-17) triclinic box = (-2.6853031 -1.5503517 -2.2858677) to (2.6853031 1.5503517 2.2858677) with tilt (7.5663208e-17 -2.0440667e-05 -2.2588511e-17) triclinic box = (-2.6853031 -1.5503517 -2.2858677) to (2.6853031 1.5503517 2.2858677) with tilt (7.5682048e-17 -2.0440667e-05 -2.2588511e-17) triclinic box = (-2.6853031 -1.5503517 -2.2858677) to (2.6853031 1.5503517 2.2858677) with tilt (7.5682048e-17 -2.0445757e-05 -2.2588511e-17) triclinic box = (-2.6853031 -1.5503517 -2.2858677) to (2.6853031 1.5503517 2.2858677) with tilt (7.5682048e-17 -2.0445757e-05 -2.2594136e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30561445 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001183049 estimated relative force accuracy = 3.5627169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.22518154 -3.2396512 -12916.392 -12909.677 -24990.763 1.2124459e-10 -0.28013879 2.394418e-10 -74.708133 -12747.488 -12740.86 -24663.966 1.196591e-10 -0.27647549 2.3631068e-10 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7380 ave 7380 max 7380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7380 Ave neighs/atom = 738 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6859716 -1.5503517 -2.2858677) to (2.6859716 1.5503517 2.2858677) with tilt (7.5682048e-17 -2.0445757e-05 -2.2594136e-17) triclinic box = (-2.6859716 -1.5507377 -2.2858677) to (2.6859716 1.5507377 2.2858677) with tilt (7.5682048e-17 -2.0445757e-05 -2.2594136e-17) triclinic box = (-2.6859716 -1.5507377 -2.2864367) to (2.6859716 1.5507377 2.2864367) with tilt (7.5682048e-17 -2.0445757e-05 -2.2594136e-17) triclinic box = (-2.6859716 -1.5507377 -2.2864367) to (2.6859716 1.5507377 2.2864367) with tilt (7.5700889e-17 -2.0445757e-05 -2.2594136e-17) triclinic box = (-2.6859716 -1.5507377 -2.2864367) to (2.6859716 1.5507377 2.2864367) with tilt (7.5700889e-17 -2.0450846e-05 -2.2594136e-17) triclinic box = (-2.6859716 -1.5507377 -2.2864367) to (2.6859716 1.5507377 2.2864367) with tilt (7.5700889e-17 -2.0450846e-05 -2.259976e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30120905 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016149321 estimated relative force accuracy = 4.86332e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 309 0.23818698 -3.2395885 -13809.641 -13802.931 -27070.88 -1.3180013e-10 -0.28404754 -3.6170973e-12 -74.706686 -13629.056 -13622.434 -26716.882 -1.3007662e-10 -0.28033312 -3.5697975e-12 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7356 ave 7356 max 7356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7356 Ave neighs/atom = 735.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6866401 -1.5507377 -2.2864367) to (2.6866401 1.5507377 2.2864367) with tilt (7.5700889e-17 -2.0450846e-05 -2.259976e-17) triclinic box = (-2.6866401 -1.5511236 -2.2864367) to (2.6866401 1.5511236 2.2864367) with tilt (7.5700889e-17 -2.0450846e-05 -2.259976e-17) triclinic box = (-2.6866401 -1.5511236 -2.2870058) to (2.6866401 1.5511236 2.2870058) with tilt (7.5700889e-17 -2.0450846e-05 -2.259976e-17) triclinic box = (-2.6866401 -1.5511236 -2.2870058) to (2.6866401 1.5511236 2.2870058) with tilt (7.5719729e-17 -2.0450846e-05 -2.259976e-17) triclinic box = (-2.6866401 -1.5511236 -2.2870058) to (2.6866401 1.5511236 2.2870058) with tilt (7.5719729e-17 -2.0455936e-05 -2.259976e-17) triclinic box = (-2.6866401 -1.5511236 -2.2870058) to (2.6866401 1.5511236 2.2870058) with tilt (7.5719729e-17 -2.0455936e-05 -2.2605385e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3055902 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011843245 estimated relative force accuracy = 3.566558e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.25119378 -3.2395215 -14695.987 -14689.342 -29143.802 7.7066087e-12 -0.29561873 4.0942549e-11 -74.705142 -14503.812 -14497.253 -28762.696 7.6058315e-12 -0.29175301 4.0407154e-11 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6873086 -1.5511236 -2.2870058) to (2.6873086 1.5511236 2.2870058) with tilt (7.5719729e-17 -2.0455936e-05 -2.2605385e-17) triclinic box = (-2.6873086 -1.5515096 -2.2870058) to (2.6873086 1.5515096 2.2870058) with tilt (7.5719729e-17 -2.0455936e-05 -2.2605385e-17) triclinic box = (-2.6873086 -1.5515096 -2.2875748) to (2.6873086 1.5515096 2.2875748) with tilt (7.5719729e-17 -2.0455936e-05 -2.2605385e-17) triclinic box = (-2.6873086 -1.5515096 -2.2875748) to (2.6873086 1.5515096 2.2875748) with tilt (7.5738569e-17 -2.0455936e-05 -2.2605385e-17) triclinic box = (-2.6873086 -1.5515096 -2.2875748) to (2.6873086 1.5515096 2.2875748) with tilt (7.5738569e-17 -2.0461026e-05 -2.2605385e-17) triclinic box = (-2.6873086 -1.5515096 -2.2875748) to (2.6873086 1.5515096 2.2875748) with tilt (7.5738569e-17 -2.0461026e-05 -2.261101e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557808 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011849631 estimated relative force accuracy = 3.5684812e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 309 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 309 0.26419852 -3.2394501 -15578.475 -15571.824 -31213.152 2.0560471e-10 -0.3029667 6.8642719e-11 -74.703494 -15374.759 -15368.195 -30804.985 2.0291608e-10 -0.29900488 6.7745097e-11 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 266.33802244452584773 found at scale 1.0009999999999998899 at step number 4 Changing box ... triclinic box = (-2.6766128 -1.5515096 -2.2875748) to (2.6766128 1.5515096 2.2875748) with tilt (7.5738569e-17 -2.0461026e-05 -2.261101e-17) triclinic box = (-2.6766128 -1.5453344 -2.2875748) to (2.6766128 1.5453344 2.2875748) with tilt (7.5738569e-17 -2.0461026e-05 -2.261101e-17) triclinic box = (-2.6766128 -1.5453344 -2.2784701) to (2.6766128 1.5453344 2.2784701) with tilt (7.5738569e-17 -2.0461026e-05 -2.261101e-17) triclinic box = (-2.6766128 -1.5453344 -2.2784701) to (2.6766128 1.5453344 2.2784701) with tilt (7.5437122e-17 -2.0461026e-05 -2.261101e-17) triclinic box = (-2.6766128 -1.5453344 -2.2784701) to (2.6766128 1.5453344 2.2784701) with tilt (7.5437122e-17 -2.0379589e-05 -2.261101e-17) triclinic box = (-2.6766128 -1.5453344 -2.2784701) to (2.6766128 1.5453344 2.2784701) with tilt (7.5437122e-17 -2.0379589e-05 -2.2521015e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30136385 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016019612 estimated relative force accuracy = 4.8242587e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 309 Per MPI rank memory allocation (min/avg/max) = 8.012 | 8.012 | 8.012 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 309 0 -3.240052 -886.6409 -879.68596 2575.9279 2.2148157e-10 -0.11688793 4.6097922e-12 -74.717374 -875.04653 -868.18254 2542.2431 2.1858531e-10 -0.11535941 4.5495112e-12 315 0 -3.2400605 -241.18788 -238.13582 225.19242 -2.6713164e-10 -0.48589034 1.850907e-10 -74.71757 -238.03393 -235.02178 222.24764 -2.6363843e-10 -0.47953649 1.8267032e-10 Loop time of 0.0113676 on 1 procs for 6 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.7173738931983 -74.717569815619 -74.717569815619 Force two-norm initial, final = 2.9875352 0.38431471 Force max component initial, final = 2.6623899 0.26175404 Final line search alpha, max atom move = 7.4616804e-07 1.953125e-07 Iterations, force evaluations = 6 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0042007 | 0.0042007 | 0.0042007 | 0.0 | 36.95 Bond | 1.1948e-05 | 1.1948e-05 | 1.1948e-05 | 0.0 | 0.11 Kspace | 0.002254 | 0.002254 | 0.002254 | 0.0 | 19.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049599 | 0.00049599 | 0.00049599 | 0.0 | 4.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.472e-06 | 5.472e-06 | 5.472e-06 | 0.0 | 0.05 Other | | 0.004399 | | | 38.70 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 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) = 0.30577232 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011749692 estimated relative force accuracy = 3.5383847e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 315 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) = 6.937 | 6.937 | 6.937 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 315 0.077360983 -3.2400597 -240.04287 -236.98939 103.63135 -6.4551184e-11 -0.50194106 8.018556e-11 -74.717553 -236.90389 -233.89034 102.27619 -6.3707065e-11 -0.49537731 7.9136995e-11 337 0.0043086261 -3.2401014 954.05117 957.29338 9329.072 -1.415199e-10 -0.14248819 -6.2467449e-10 -74.718515 941.5753 944.77511 9207.0782 -1.3966928e-10 -0.14062491 -6.1650579e-10 Loop time of 0.00674301 on 1 procs for 22 steps with 10 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7175531413717 -74.7185060873458 -74.7185145142064 Force two-norm initial, final = 4.0238759 0.21798744 Force max component initial, final = 1.7839867 0.099359278 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 22 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0036861 | 0.0036861 | 0.0036861 | 0.0 | 54.66 Bond | 8.647e-06 | 8.647e-06 | 8.647e-06 | 0.0 | 0.13 Kspace | 0.0024932 | 0.0024932 | 0.0024932 | 0.0 | 36.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047003 | 0.00047003 | 0.00047003 | 0.0 | 6.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.504e-05 | | | 1.26 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 5 =========================== Changing box ... triclinic box = (-2.6622971 -1.5447975 -2.2794566) to (2.6622971 1.5447975 2.2794566) with tilt (5.5686367e-16 -2.1473347e-05 1.6099417e-16) triclinic box = (-2.6622971 -1.5370735 -2.2794566) to (2.6622971 1.5370735 2.2794566) with tilt (5.5686367e-16 -2.1473347e-05 1.6099417e-16) triclinic box = (-2.6622971 -1.5370735 -2.2680594) to (2.6622971 1.5370735 2.2680594) with tilt (5.5686367e-16 -2.1473347e-05 1.6099417e-16) triclinic box = (-2.6622971 -1.5370735 -2.2680594) to (2.6622971 1.5370735 2.2680594) with tilt (5.5407936e-16 -2.1473347e-05 1.6099417e-16) triclinic box = (-2.6622971 -1.5370735 -2.2680594) to (2.6622971 1.5370735 2.2680594) with tilt (5.5407936e-16 -2.136598e-05 1.6099417e-16) triclinic box = (-2.6622971 -1.5370735 -2.2680594) to (2.6622971 1.5370735 2.2680594) with tilt (5.5407936e-16 -2.136598e-05 1.601892e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3060159 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011624843 estimated relative force accuracy = 3.5007871e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.25833119 -3.2389226 21310.128 21313.627 53919.936 -1.379989e-11 0.011456968 5.0266218e-10 -74.69133 21031.461 21034.915 53214.84 -1.3619433e-11 0.011307148 4.96089e-10 Loop time of 7.72e-07 on 1 procs for 0 steps with 10 atoms 129.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7638 ave 7638 max 7638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7638 Ave neighs/atom = 763.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.662966 -1.5370735 -2.2680594) to (2.662966 1.5370735 2.2680594) with tilt (5.5407936e-16 -2.136598e-05 1.601892e-16) triclinic box = (-2.662966 -1.5374597 -2.2680594) to (2.662966 1.5374597 2.2680594) with tilt (5.5407936e-16 -2.136598e-05 1.601892e-16) triclinic box = (-2.662966 -1.5374597 -2.2686292) to (2.662966 1.5374597 2.2686292) with tilt (5.5407936e-16 -2.136598e-05 1.601892e-16) triclinic box = (-2.662966 -1.5374597 -2.2686292) to (2.662966 1.5374597 2.2686292) with tilt (5.5421857e-16 -2.136598e-05 1.601892e-16) triclinic box = (-2.662966 -1.5374597 -2.2686292) to (2.662966 1.5374597 2.2686292) with tilt (5.5421857e-16 -2.1371349e-05 1.601892e-16) triclinic box = (-2.662966 -1.5374597 -2.2686292) to (2.662966 1.5374597 2.2686292) with tilt (5.5421857e-16 -2.1371349e-05 1.6022944e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3060037 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011631029 estimated relative force accuracy = 3.5026499e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.24531335 -3.2390318 20239.728 20243.247 51628.809 -6.5877359e-11 0.019295933 3.037417e-11 -74.693847 19975.058 19978.532 50953.673 -6.5015898e-11 0.019043605 2.9976976e-11 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7638 ave 7638 max 7638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7638 Ave neighs/atom = 763.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6636349 -1.5374597 -2.2686292) to (2.6636349 1.5374597 2.2686292) with tilt (5.5421857e-16 -2.1371349e-05 1.6022944e-16) triclinic box = (-2.6636349 -1.5378459 -2.2686292) to (2.6636349 1.5378459 2.2686292) with tilt (5.5421857e-16 -2.1371349e-05 1.6022944e-16) triclinic box = (-2.6636349 -1.5378459 -2.2691991) to (2.6636349 1.5378459 2.2691991) with tilt (5.5421857e-16 -2.1371349e-05 1.6022944e-16) triclinic box = (-2.6636349 -1.5378459 -2.2691991) to (2.6636349 1.5378459 2.2691991) with tilt (5.5435779e-16 -2.1371349e-05 1.6022944e-16) triclinic box = (-2.6636349 -1.5378459 -2.2691991) to (2.6636349 1.5378459 2.2691991) with tilt (5.5435779e-16 -2.1376717e-05 1.6022944e-16) triclinic box = (-2.6636349 -1.5378459 -2.2691991) to (2.6636349 1.5378459 2.2691991) with tilt (5.5435779e-16 -2.1376717e-05 1.6026969e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30599151 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011637221 estimated relative force accuracy = 3.5045145e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.23229656 -3.2391362 19175.119 19178.597 49343.619 9.7528992e-11 0.005393594 2.2821878e-10 -74.696255 18924.371 18927.804 48698.365 9.6253631e-11 0.0053230634 2.2523443e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7638 ave 7638 max 7638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7638 Ave neighs/atom = 763.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6643038 -1.5378459 -2.2691991) to (2.6643038 1.5378459 2.2691991) with tilt (5.5435779e-16 -2.1376717e-05 1.6026969e-16) triclinic box = (-2.6643038 -1.5382321 -2.2691991) to (2.6643038 1.5382321 2.2691991) with tilt (5.5435779e-16 -2.1376717e-05 1.6026969e-16) triclinic box = (-2.6643038 -1.5382321 -2.269769) to (2.6643038 1.5382321 2.269769) with tilt (5.5435779e-16 -2.1376717e-05 1.6026969e-16) triclinic box = (-2.6643038 -1.5382321 -2.269769) to (2.6643038 1.5382321 2.269769) with tilt (5.54497e-16 -2.1376717e-05 1.6026969e-16) triclinic box = (-2.6643038 -1.5382321 -2.269769) to (2.6643038 1.5382321 2.269769) with tilt (5.54497e-16 -2.1382085e-05 1.6026969e-16) triclinic box = (-2.6643038 -1.5382321 -2.269769) to (2.6643038 1.5382321 2.269769) with tilt (5.54497e-16 -2.1382085e-05 1.6030994e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30597932 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011643419 estimated relative force accuracy = 3.506381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.21927992 -3.2392373 18115.359 18118.834 47064.828 -3.6799836e-11 5.2686809e-05 1.0671295e-10 -74.698587 17878.47 17881.899 46449.373 -3.6318614e-11 5.1997838e-05 1.0531749e-10 Loop time of 7.61e-07 on 1 procs for 0 steps with 10 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7566 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7566 Ave neighs/atom = 756.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6649728 -1.5382321 -2.269769) to (2.6649728 1.5382321 2.269769) with tilt (5.54497e-16 -2.1382085e-05 1.6030994e-16) triclinic box = (-2.6649728 -1.5386183 -2.269769) to (2.6649728 1.5386183 2.269769) with tilt (5.54497e-16 -2.1382085e-05 1.6030994e-16) triclinic box = (-2.6649728 -1.5386183 -2.2703388) to (2.6649728 1.5386183 2.2703388) with tilt (5.54497e-16 -2.1382085e-05 1.6030994e-16) triclinic box = (-2.6649728 -1.5386183 -2.2703388) to (2.6649728 1.5386183 2.2703388) with tilt (5.5463622e-16 -2.1382085e-05 1.6030994e-16) triclinic box = (-2.6649728 -1.5386183 -2.2703388) to (2.6649728 1.5386183 2.2703388) with tilt (5.5463622e-16 -2.1387454e-05 1.6030994e-16) triclinic box = (-2.6649728 -1.5386183 -2.2703388) to (2.6649728 1.5386183 2.2703388) with tilt (5.5463622e-16 -2.1387454e-05 1.6035019e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30596713 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011649622 estimated relative force accuracy = 3.5082492e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.2062633 -3.239322 17063.419 17066.854 44803.639 -1.4999408e-10 -0.01807466 1.8696888e-10 -74.700541 16840.286 16843.675 44217.754 -1.4803265e-10 -0.017838303 1.8452393e-10 Loop time of 7.42e-07 on 1 procs for 0 steps with 10 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7566 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7566 Ave neighs/atom = 756.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6656417 -1.5386183 -2.2703388) to (2.6656417 1.5386183 2.2703388) with tilt (5.5463622e-16 -2.1387454e-05 1.6035019e-16) triclinic box = (-2.6656417 -1.5390045 -2.2703388) to (2.6656417 1.5390045 2.2703388) with tilt (5.5463622e-16 -2.1387454e-05 1.6035019e-16) triclinic box = (-2.6656417 -1.5390045 -2.2709087) to (2.6656417 1.5390045 2.2709087) with tilt (5.5463622e-16 -2.1387454e-05 1.6035019e-16) triclinic box = (-2.6656417 -1.5390045 -2.2709087) to (2.6656417 1.5390045 2.2709087) with tilt (5.5477543e-16 -2.1387454e-05 1.6035019e-16) triclinic box = (-2.6656417 -1.5390045 -2.2709087) to (2.6656417 1.5390045 2.2709087) with tilt (5.5477543e-16 -2.1392822e-05 1.6035019e-16) triclinic box = (-2.6656417 -1.5390045 -2.2709087) to (2.6656417 1.5390045 2.2709087) with tilt (5.5477543e-16 -2.1392822e-05 1.6039044e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30595494 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011655832 estimated relative force accuracy = 3.5101192e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.19324786 -3.239411 16015.539 16018.967 42538.043 -1.6913536e-10 -0.018780391 1.4480976e-10 -74.702593 15806.108 15809.491 41981.785 -1.6692362e-10 -0.018534805 1.4291612e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 10 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6663106 -1.5390045 -2.2709087) to (2.6663106 1.5390045 2.2709087) with tilt (5.5477543e-16 -2.1392822e-05 1.6039044e-16) triclinic box = (-2.6663106 -1.5393907 -2.2709087) to (2.6663106 1.5393907 2.2709087) with tilt (5.5477543e-16 -2.1392822e-05 1.6039044e-16) triclinic box = (-2.6663106 -1.5393907 -2.2714785) to (2.6663106 1.5393907 2.2714785) with tilt (5.5477543e-16 -2.1392822e-05 1.6039044e-16) triclinic box = (-2.6663106 -1.5393907 -2.2714785) to (2.6663106 1.5393907 2.2714785) with tilt (5.5491465e-16 -2.1392822e-05 1.6039044e-16) triclinic box = (-2.6663106 -1.5393907 -2.2714785) to (2.6663106 1.5393907 2.2714785) with tilt (5.5491465e-16 -2.139819e-05 1.6039044e-16) triclinic box = (-2.6663106 -1.5393907 -2.2714785) to (2.6663106 1.5393907 2.2714785) with tilt (5.5491465e-16 -2.139819e-05 1.6043069e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30594276 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011662048 estimated relative force accuracy = 3.511991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.18023179 -3.2394959 14972.304 14975.75 40279.065 1.4915905e-10 -0.038537291 4.79645e-10 -74.70455 14776.515 14779.916 39752.346 1.4720854e-10 -0.038033349 4.7337281e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6669795 -1.5393907 -2.2714785) to (2.6669795 1.5393907 2.2714785) with tilt (5.5491465e-16 -2.139819e-05 1.6043069e-16) triclinic box = (-2.6669795 -1.5397769 -2.2714785) to (2.6669795 1.5397769 2.2714785) with tilt (5.5491465e-16 -2.139819e-05 1.6043069e-16) triclinic box = (-2.6669795 -1.5397769 -2.2720484) to (2.6669795 1.5397769 2.2720484) with tilt (5.5491465e-16 -2.139819e-05 1.6043069e-16) triclinic box = (-2.6669795 -1.5397769 -2.2720484) to (2.6669795 1.5397769 2.2720484) with tilt (5.5505387e-16 -2.139819e-05 1.6043069e-16) triclinic box = (-2.6669795 -1.5397769 -2.2720484) to (2.6669795 1.5397769 2.2720484) with tilt (5.5505387e-16 -2.1403559e-05 1.6043069e-16) triclinic box = (-2.6669795 -1.5397769 -2.2720484) to (2.6669795 1.5397769 2.2720484) with tilt (5.5505387e-16 -2.1403559e-05 1.6047094e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30593057 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011668269 estimated relative force accuracy = 3.5138647e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.16721737 -3.2395781 13934.206 13937.639 38026.173 -2.1818457e-10 -0.025845306 4.3079476e-10 -74.706446 13751.992 13755.38 37528.915 -2.1533143e-10 -0.025507334 4.2516138e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6676484 -1.5397769 -2.2720484) to (2.6676484 1.5397769 2.2720484) with tilt (5.5505387e-16 -2.1403559e-05 1.6047094e-16) triclinic box = (-2.6676484 -1.5401631 -2.2720484) to (2.6676484 1.5401631 2.2720484) with tilt (5.5505387e-16 -2.1403559e-05 1.6047094e-16) triclinic box = (-2.6676484 -1.5401631 -2.2726183) to (2.6676484 1.5401631 2.2726183) with tilt (5.5505387e-16 -2.1403559e-05 1.6047094e-16) triclinic box = (-2.6676484 -1.5401631 -2.2726183) to (2.6676484 1.5401631 2.2726183) with tilt (5.5519308e-16 -2.1403559e-05 1.6047094e-16) triclinic box = (-2.6676484 -1.5401631 -2.2726183) to (2.6676484 1.5401631 2.2726183) with tilt (5.5519308e-16 -2.1408927e-05 1.6047094e-16) triclinic box = (-2.6676484 -1.5401631 -2.2726183) to (2.6676484 1.5401631 2.2726183) with tilt (5.5519308e-16 -2.1408927e-05 1.6051118e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30591839 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011674497 estimated relative force accuracy = 3.5157401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.15420252 -3.2395923 12928.808 12932.222 35788.981 7.379538e-11 -0.042575889 9.6644135e-11 -74.706773 12759.741 12763.111 35320.978 7.2830377e-11 -0.042019135 9.5380345e-11 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6683173 -1.5401631 -2.2726183) to (2.6683173 1.5401631 2.2726183) with tilt (5.5519308e-16 -2.1408927e-05 1.6051118e-16) triclinic box = (-2.6683173 -1.5405493 -2.2726183) to (2.6683173 1.5405493 2.2726183) with tilt (5.5519308e-16 -2.1408927e-05 1.6051118e-16) triclinic box = (-2.6683173 -1.5405493 -2.2731881) to (2.6683173 1.5405493 2.2731881) with tilt (5.5519308e-16 -2.1408927e-05 1.6051118e-16) triclinic box = (-2.6683173 -1.5405493 -2.2731881) to (2.6683173 1.5405493 2.2731881) with tilt (5.553323e-16 -2.1408927e-05 1.6051118e-16) triclinic box = (-2.6683173 -1.5405493 -2.2731881) to (2.6683173 1.5405493 2.2731881) with tilt (5.553323e-16 -2.1414295e-05 1.6051118e-16) triclinic box = (-2.6683173 -1.5405493 -2.2731881) to (2.6683173 1.5405493 2.2731881) with tilt (5.553323e-16 -2.1414295e-05 1.6055143e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590621 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001168073 estimated relative force accuracy = 3.5176173e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.14118742 -3.2396629 11901.832 11905.257 33549.404 -1.2809801e-10 -0.056972245 2.88631e-10 -74.708402 11746.195 11749.575 33110.688 -1.264229e-10 -0.056227234 2.8485665e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6689863 -1.5405493 -2.2731881) to (2.6689863 1.5405493 2.2731881) with tilt (5.553323e-16 -2.1414295e-05 1.6055143e-16) triclinic box = (-2.6689863 -1.5409355 -2.2731881) to (2.6689863 1.5409355 2.2731881) with tilt (5.553323e-16 -2.1414295e-05 1.6055143e-16) triclinic box = (-2.6689863 -1.5409355 -2.273758) to (2.6689863 1.5409355 2.273758) with tilt (5.553323e-16 -2.1414295e-05 1.6055143e-16) triclinic box = (-2.6689863 -1.5409355 -2.273758) to (2.6689863 1.5409355 2.273758) with tilt (5.5547151e-16 -2.1414295e-05 1.6055143e-16) triclinic box = (-2.6689863 -1.5409355 -2.273758) to (2.6689863 1.5409355 2.273758) with tilt (5.5547151e-16 -2.1419664e-05 1.6055143e-16) triclinic box = (-2.6689863 -1.5409355 -2.273758) to (2.6689863 1.5409355 2.273758) with tilt (5.5547151e-16 -2.1419664e-05 1.6059168e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30148114 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015920623 estimated relative force accuracy = 4.7944482e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 337 0.12817402 -3.2397306 10878.81 10882.171 31314.611 2.8518166e-11 -0.050440082 1.7892518e-10 -74.709963 10736.551 10739.867 30905.118 2.8145242e-11 -0.04978049 1.7658542e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 10 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6696552 -1.5409355 -2.273758) to (2.6696552 1.5409355 2.273758) with tilt (5.5547151e-16 -2.1419664e-05 1.6059168e-16) triclinic box = (-2.6696552 -1.5413217 -2.273758) to (2.6696552 1.5413217 2.273758) with tilt (5.5547151e-16 -2.1419664e-05 1.6059168e-16) triclinic box = (-2.6696552 -1.5413217 -2.2743279) to (2.6696552 1.5413217 2.2743279) with tilt (5.5547151e-16 -2.1419664e-05 1.6059168e-16) triclinic box = (-2.6696552 -1.5413217 -2.2743279) to (2.6696552 1.5413217 2.2743279) with tilt (5.5561073e-16 -2.1419664e-05 1.6059168e-16) triclinic box = (-2.6696552 -1.5413217 -2.2743279) to (2.6696552 1.5413217 2.2743279) with tilt (5.5561073e-16 -2.1425032e-05 1.6059168e-16) triclinic box = (-2.6696552 -1.5413217 -2.2743279) to (2.6696552 1.5413217 2.2743279) with tilt (5.5561073e-16 -2.1425032e-05 1.6063193e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30588185 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011693215 estimated relative force accuracy = 3.5213771e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.11516024 -3.2397882 9863.7674 9867.1135 29088.609 -2.0742714e-10 -0.07073215 6.2932809e-11 -74.711292 9734.7815 9738.0839 28708.225 -2.0471467e-10 -0.069807204 6.2109853e-11 Loop time of 6.11e-07 on 1 procs for 0 steps with 10 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6703241 -1.5413217 -2.2743279) to (2.6703241 1.5413217 2.2743279) with tilt (5.5561073e-16 -2.1425032e-05 1.6063193e-16) triclinic box = (-2.6703241 -1.5417079 -2.2743279) to (2.6703241 1.5417079 2.2743279) with tilt (5.5561073e-16 -2.1425032e-05 1.6063193e-16) triclinic box = (-2.6703241 -1.5417079 -2.2748977) to (2.6703241 1.5417079 2.2748977) with tilt (5.5561073e-16 -2.1425032e-05 1.6063193e-16) triclinic box = (-2.6703241 -1.5417079 -2.2748977) to (2.6703241 1.5417079 2.2748977) with tilt (5.5574995e-16 -2.1425032e-05 1.6063193e-16) triclinic box = (-2.6703241 -1.5417079 -2.2748977) to (2.6703241 1.5417079 2.2748977) with tilt (5.5574995e-16 -2.14304e-05 1.6063193e-16) triclinic box = (-2.6703241 -1.5417079 -2.2748977) to (2.6703241 1.5417079 2.2748977) with tilt (5.5574995e-16 -2.14304e-05 1.6067218e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30586967 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011699467 estimated relative force accuracy = 3.5232596e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.10214675 -3.2398413 8853.0585 8856.4028 26867.809 -2.3818515e-10 -0.075765982 5.4863899e-11 -74.712516 8737.2894 8740.59 26516.466 -2.3507046e-10 -0.07477521 5.4146458e-11 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.670993 -1.5417079 -2.2748977) to (2.670993 1.5417079 2.2748977) with tilt (5.5574995e-16 -2.14304e-05 1.6067218e-16) triclinic box = (-2.670993 -1.5420941 -2.2748977) to (2.670993 1.5420941 2.2748977) with tilt (5.5574995e-16 -2.14304e-05 1.6067218e-16) triclinic box = (-2.670993 -1.5420941 -2.2754676) to (2.670993 1.5420941 2.2754676) with tilt (5.5574995e-16 -2.14304e-05 1.6067218e-16) triclinic box = (-2.670993 -1.5420941 -2.2754676) to (2.670993 1.5420941 2.2754676) with tilt (5.5588916e-16 -2.14304e-05 1.6067218e-16) triclinic box = (-2.670993 -1.5420941 -2.2754676) to (2.670993 1.5420941 2.2754676) with tilt (5.5588916e-16 -2.1435769e-05 1.6067218e-16) triclinic box = (-2.670993 -1.5420941 -2.2754676) to (2.670993 1.5420941 2.2754676) with tilt (5.5588916e-16 -2.1435769e-05 1.6071243e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058575 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011705724 estimated relative force accuracy = 3.525144e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.089134217 -3.2398923 7847.5658 7850.9136 24652.809 -1.6372292e-10 -0.079784033 -1.993617e-10 -74.713692 7744.9453 7748.2493 24330.431 -1.6158196e-10 -0.078740718 -1.967547e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6716619 -1.5420941 -2.2754676) to (2.6716619 1.5420941 2.2754676) with tilt (5.5588916e-16 -2.1435769e-05 1.6071243e-16) triclinic box = (-2.6716619 -1.5424803 -2.2754676) to (2.6716619 1.5424803 2.2754676) with tilt (5.5588916e-16 -2.1435769e-05 1.6071243e-16) triclinic box = (-2.6716619 -1.5424803 -2.2760375) to (2.6716619 1.5424803 2.2760375) with tilt (5.5588916e-16 -2.1435769e-05 1.6071243e-16) triclinic box = (-2.6716619 -1.5424803 -2.2760375) to (2.6716619 1.5424803 2.2760375) with tilt (5.5602838e-16 -2.1435769e-05 1.6071243e-16) triclinic box = (-2.6716619 -1.5424803 -2.2760375) to (2.6716619 1.5424803 2.2760375) with tilt (5.5602838e-16 -2.1441137e-05 1.6071243e-16) triclinic box = (-2.6716619 -1.5424803 -2.2760375) to (2.6716619 1.5424803 2.2760375) with tilt (5.5602838e-16 -2.1441137e-05 1.6075268e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584532 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011711987 estimated relative force accuracy = 3.5270302e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.076122034 -3.2399394 6846.5411 6849.9112 22444.7 -1.5946265e-10 -0.088579717 -1.3293144e-10 -74.714778 6757.0107 6760.3367 22151.197 -1.573774e-10 -0.087421384 -1.3119314e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6723309 -1.5424803 -2.2760375) to (2.6723309 1.5424803 2.2760375) with tilt (5.5602838e-16 -2.1441137e-05 1.6075268e-16) triclinic box = (-2.6723309 -1.5428665 -2.2760375) to (2.6723309 1.5428665 2.2760375) with tilt (5.5602838e-16 -2.1441137e-05 1.6075268e-16) triclinic box = (-2.6723309 -1.5428665 -2.2766073) to (2.6723309 1.5428665 2.2766073) with tilt (5.5602838e-16 -2.1441137e-05 1.6075268e-16) triclinic box = (-2.6723309 -1.5428665 -2.2766073) to (2.6723309 1.5428665 2.2766073) with tilt (5.5616759e-16 -2.1441137e-05 1.6075268e-16) triclinic box = (-2.6723309 -1.5428665 -2.2766073) to (2.6723309 1.5428665 2.2766073) with tilt (5.5616759e-16 -2.1446505e-05 1.6075268e-16) triclinic box = (-2.6723309 -1.5428665 -2.2766073) to (2.6723309 1.5428665 2.2766073) with tilt (5.5616759e-16 -2.1446505e-05 1.6079292e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30583315 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011718256 estimated relative force accuracy = 3.5289181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.063109213 -3.2399749 5851.6029 5854.9326 20242.954 -4.9925477e-11 -0.10272244 -1.2373876e-10 -74.715596 5775.0831 5778.3692 19978.242 -4.9272615e-11 -0.10137917 -1.2212066e-10 Loop time of 9.62e-07 on 1 procs for 0 steps with 10 atoms 104.0% 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 | | 9.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6729998 -1.5428665 -2.2766073) to (2.6729998 1.5428665 2.2766073) with tilt (5.5616759e-16 -2.1446505e-05 1.6079292e-16) triclinic box = (-2.6729998 -1.5432527 -2.2766073) to (2.6729998 1.5432527 2.2766073) with tilt (5.5616759e-16 -2.1446505e-05 1.6079292e-16) triclinic box = (-2.6729998 -1.5432527 -2.2771772) to (2.6729998 1.5432527 2.2771772) with tilt (5.5616759e-16 -2.1446505e-05 1.6079292e-16) triclinic box = (-2.6729998 -1.5432527 -2.2771772) to (2.6729998 1.5432527 2.2771772) with tilt (5.5630681e-16 -2.1446505e-05 1.6079292e-16) triclinic box = (-2.6729998 -1.5432527 -2.2771772) to (2.6729998 1.5432527 2.2771772) with tilt (5.5630681e-16 -2.1451874e-05 1.6079292e-16) triclinic box = (-2.6729998 -1.5432527 -2.2771772) to (2.6729998 1.5432527 2.2771772) with tilt (5.5630681e-16 -2.1451874e-05 1.6083317e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30582098 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011724532 estimated relative force accuracy = 3.5308079e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.050097063 -3.2400105 4861.8662 4865.1991 18047.521 -6.1803227e-11 -0.10250566 -2.2953531e-10 -74.716419 4798.2889 4801.5782 17811.518 -6.0995043e-11 -0.10116522 -2.2653374e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6736687 -1.5432527 -2.2771772) to (2.6736687 1.5432527 2.2771772) with tilt (5.5630681e-16 -2.1451874e-05 1.6083317e-16) triclinic box = (-2.6736687 -1.5436389 -2.2771772) to (2.6736687 1.5436389 2.2771772) with tilt (5.5630681e-16 -2.1451874e-05 1.6083317e-16) triclinic box = (-2.6736687 -1.5436389 -2.2777471) to (2.6736687 1.5436389 2.2777471) with tilt (5.5630681e-16 -2.1451874e-05 1.6083317e-16) triclinic box = (-2.6736687 -1.5436389 -2.2777471) to (2.6736687 1.5436389 2.2777471) with tilt (5.5644603e-16 -2.1451874e-05 1.6083317e-16) triclinic box = (-2.6736687 -1.5436389 -2.2777471) to (2.6736687 1.5436389 2.2777471) with tilt (5.5644603e-16 -2.1457242e-05 1.6083317e-16) triclinic box = (-2.6736687 -1.5436389 -2.2777471) to (2.6736687 1.5436389 2.2777471) with tilt (5.5644603e-16 -2.1457242e-05 1.6087342e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580882 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011730813 estimated relative force accuracy = 3.5326994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.037085156 -3.2400421 3877.5932 3880.9122 15860.254 8.4492083e-11 -0.11406007 1.0865217e-11 -74.717146 3826.8869 3830.1626 15652.854 8.3387203e-11 -0.11256853 1.0723136e-11 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6743376 -1.5436389 -2.2777471) to (2.6743376 1.5436389 2.2777471) with tilt (5.5644603e-16 -2.1457242e-05 1.6087342e-16) triclinic box = (-2.6743376 -1.5440251 -2.2777471) to (2.6743376 1.5440251 2.2777471) with tilt (5.5644603e-16 -2.1457242e-05 1.6087342e-16) triclinic box = (-2.6743376 -1.5440251 -2.2783169) to (2.6743376 1.5440251 2.2783169) with tilt (5.5644603e-16 -2.1457242e-05 1.6087342e-16) triclinic box = (-2.6743376 -1.5440251 -2.2783169) to (2.6743376 1.5440251 2.2783169) with tilt (5.5658524e-16 -2.1457242e-05 1.6087342e-16) triclinic box = (-2.6743376 -1.5440251 -2.2783169) to (2.6743376 1.5440251 2.2783169) with tilt (5.5658524e-16 -2.1462611e-05 1.6087342e-16) triclinic box = (-2.6743376 -1.5440251 -2.2783169) to (2.6743376 1.5440251 2.2783169) with tilt (5.5658524e-16 -2.1462611e-05 1.6091367e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579665 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.000117371 estimated relative force accuracy = 3.5345927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.024074053 -3.2400634 2898.2554 2901.5439 13677.094 -7.920347e-11 -0.11422266 -7.9169529e-11 -74.717637 2860.3557 2863.6012 13498.243 -7.8167748e-11 -0.112729 -7.813425e-11 Loop time of 7.51e-07 on 1 procs for 0 steps with 10 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6750065 -1.5440251 -2.2783169) to (2.6750065 1.5440251 2.2783169) with tilt (5.5658524e-16 -2.1462611e-05 1.6091367e-16) triclinic box = (-2.6750065 -1.5444113 -2.2783169) to (2.6750065 1.5444113 2.2783169) with tilt (5.5658524e-16 -2.1462611e-05 1.6091367e-16) triclinic box = (-2.6750065 -1.5444113 -2.2788868) to (2.6750065 1.5444113 2.2788868) with tilt (5.5658524e-16 -2.1462611e-05 1.6091367e-16) triclinic box = (-2.6750065 -1.5444113 -2.2788868) to (2.6750065 1.5444113 2.2788868) with tilt (5.5672446e-16 -2.1462611e-05 1.6091367e-16) triclinic box = (-2.6750065 -1.5444113 -2.2788868) to (2.6750065 1.5444113 2.2788868) with tilt (5.5672446e-16 -2.1467979e-05 1.6091367e-16) triclinic box = (-2.6750065 -1.5444113 -2.2788868) to (2.6750065 1.5444113 2.2788868) with tilt (5.5672446e-16 -2.1467979e-05 1.6095392e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578448 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011743393 estimated relative force accuracy = 3.5364879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.011062689 -3.2400821 1923.9164 1927.1645 11500.16 5.8637518e-11 -0.14239237 3.9361359e-11 -74.718069 1898.7579 1901.9635 11349.775 5.7870731e-11 -0.14053034 3.8846641e-11 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6756755 -1.5444113 -2.2788868) to (2.6756755 1.5444113 2.2788868) with tilt (5.5672446e-16 -2.1467979e-05 1.6095392e-16) triclinic box = (-2.6756755 -1.5447975 -2.2788868) to (2.6756755 1.5447975 2.2788868) with tilt (5.5672446e-16 -2.1467979e-05 1.6095392e-16) triclinic box = (-2.6756755 -1.5447975 -2.2794566) to (2.6756755 1.5447975 2.2794566) with tilt (5.5672446e-16 -2.1467979e-05 1.6095392e-16) triclinic box = (-2.6756755 -1.5447975 -2.2794566) to (2.6756755 1.5447975 2.2794566) with tilt (5.5686367e-16 -2.1467979e-05 1.6095392e-16) triclinic box = (-2.6756755 -1.5447975 -2.2794566) to (2.6756755 1.5447975 2.2794566) with tilt (5.5686367e-16 -2.1473347e-05 1.6095392e-16) triclinic box = (-2.6756755 -1.5447975 -2.2794566) to (2.6756755 1.5447975 2.2794566) with tilt (5.5686367e-16 -2.1473347e-05 1.6099417e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30577232 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011749692 estimated relative force accuracy = 3.5383847e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.0043086261 -3.2401014 954.05117 957.29338 9329.072 2.3193371e-11 -0.14248819 -4.5492933e-10 -74.718515 941.5753 944.77511 9207.0782 2.2890077e-11 -0.14062491 -4.4898034e-10 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6763444 -1.5447975 -2.2794566) to (2.6763444 1.5447975 2.2794566) with tilt (5.5686367e-16 -2.1473347e-05 1.6099417e-16) triclinic box = (-2.6763444 -1.5451837 -2.2794566) to (2.6763444 1.5451837 2.2794566) with tilt (5.5686367e-16 -2.1473347e-05 1.6099417e-16) triclinic box = (-2.6763444 -1.5451837 -2.2800265) to (2.6763444 1.5451837 2.2800265) with tilt (5.5686367e-16 -2.1473347e-05 1.6099417e-16) triclinic box = (-2.6763444 -1.5451837 -2.2800265) to (2.6763444 1.5451837 2.2800265) with tilt (5.5700289e-16 -2.1473347e-05 1.6099417e-16) triclinic box = (-2.6763444 -1.5451837 -2.2800265) to (2.6763444 1.5451837 2.2800265) with tilt (5.5700289e-16 -2.1478716e-05 1.6099417e-16) triclinic box = (-2.6763444 -1.5451837 -2.2800265) to (2.6763444 1.5451837 2.2800265) with tilt (5.5700289e-16 -2.1478716e-05 1.6103442e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30135944 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016021608 estimated relative force accuracy = 4.8248597e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 337 0.014965128 -3.2401126 -11.539664 -8.2942963 7162.6732 -3.6132716e-10 -0.15725703 -7.7767975e-11 -74.718772 -11.388763 -8.185834 7069.0088 -3.5660218e-10 -0.15520062 -7.6751023e-11 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6770133 -1.5451837 -2.2800265) to (2.6770133 1.5451837 2.2800265) with tilt (5.5700289e-16 -2.1478716e-05 1.6103442e-16) triclinic box = (-2.6770133 -1.5455699 -2.2800265) to (2.6770133 1.5455699 2.2800265) with tilt (5.5700289e-16 -2.1478716e-05 1.6103442e-16) triclinic box = (-2.6770133 -1.5455699 -2.2805964) to (2.6770133 1.5455699 2.2805964) with tilt (5.5700289e-16 -2.1478716e-05 1.6103442e-16) triclinic box = (-2.6770133 -1.5455699 -2.2805964) to (2.6770133 1.5455699 2.2805964) with tilt (5.5714211e-16 -2.1478716e-05 1.6103442e-16) triclinic box = (-2.6770133 -1.5455699 -2.2805964) to (2.6770133 1.5455699 2.2805964) with tilt (5.5714211e-16 -2.1484084e-05 1.6103442e-16) triclinic box = (-2.6770133 -1.5455699 -2.2805964) to (2.6770133 1.5455699 2.2805964) with tilt (5.5714211e-16 -2.1484084e-05 1.6107466e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.305748 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011762307 estimated relative force accuracy = 3.5421839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.027975243 -3.240113 -969.34388 -966.10957 5005.3892 -2.3827744e-10 -0.13911971 1.8310606e-11 -74.718782 -956.66803 -953.47601 4939.935 -2.3516155e-10 -0.13730048 1.8071163e-11 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 302.6% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6776822 -1.5455699 -2.2805964) to (2.6776822 1.5455699 2.2805964) with tilt (5.5714211e-16 -2.1484084e-05 1.6107466e-16) triclinic box = (-2.6776822 -1.5459561 -2.2805964) to (2.6776822 1.5459561 2.2805964) with tilt (5.5714211e-16 -2.1484084e-05 1.6107466e-16) triclinic box = (-2.6776822 -1.5459561 -2.2811662) to (2.6776822 1.5459561 2.2811662) with tilt (5.5714211e-16 -2.1484084e-05 1.6107466e-16) triclinic box = (-2.6776822 -1.5459561 -2.2811662) to (2.6776822 1.5459561 2.2811662) with tilt (5.5728132e-16 -2.1484084e-05 1.6107466e-16) triclinic box = (-2.6776822 -1.5459561 -2.2811662) to (2.6776822 1.5459561 2.2811662) with tilt (5.5728132e-16 -2.1489452e-05 1.6107466e-16) triclinic box = (-2.6776822 -1.5459561 -2.2811662) to (2.6776822 1.5459561 2.2811662) with tilt (5.5728132e-16 -2.1489452e-05 1.6111491e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573584 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011768624 estimated relative force accuracy = 3.5440862e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.040984285 -3.240118 -1924.3157 -1921.0581 2852.3079 -8.1025154e-11 -0.16323831 4.062015e-10 -74.718896 -1899.1519 -1895.9369 2815.009 -7.996561e-11 -0.16110369 4.0088971e-10 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7410 ave 7410 max 7410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7410 Ave neighs/atom = 741 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6783511 -1.5459561 -2.2811662) to (2.6783511 1.5459561 2.2811662) with tilt (5.5728132e-16 -2.1489452e-05 1.6111491e-16) triclinic box = (-2.6783511 -1.5463423 -2.2811662) to (2.6783511 1.5463423 2.2811662) with tilt (5.5728132e-16 -2.1489452e-05 1.6111491e-16) triclinic box = (-2.6783511 -1.5463423 -2.2817361) to (2.6783511 1.5463423 2.2817361) with tilt (5.5728132e-16 -2.1489452e-05 1.6111491e-16) triclinic box = (-2.6783511 -1.5463423 -2.2817361) to (2.6783511 1.5463423 2.2817361) with tilt (5.5742054e-16 -2.1489452e-05 1.6111491e-16) triclinic box = (-2.6783511 -1.5463423 -2.2817361) to (2.6783511 1.5463423 2.2817361) with tilt (5.5742054e-16 -2.1494821e-05 1.6111491e-16) triclinic box = (-2.6783511 -1.5463423 -2.2817361) to (2.6783511 1.5463423 2.2817361) with tilt (5.5742054e-16 -2.1494821e-05 1.6115516e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30132624 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016049307 estimated relative force accuracy = 4.8332011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 337 0.053992735 -3.2401141 -2874.2039 -2870.9706 704.95625 2.270868e-11 -0.17518931 2.5108315e-10 -74.718806 -2836.6187 -2833.4277 695.73773 2.2411724e-11 -0.17289841 2.477998e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7410 ave 7410 max 7410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7410 Ave neighs/atom = 741 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.67902 -1.5463423 -2.2817361) to (2.67902 1.5463423 2.2817361) with tilt (5.5742054e-16 -2.1494821e-05 1.6115516e-16) triclinic box = (-2.67902 -1.5467285 -2.2817361) to (2.67902 1.5467285 2.2817361) with tilt (5.5742054e-16 -2.1494821e-05 1.6115516e-16) triclinic box = (-2.67902 -1.5467285 -2.282306) to (2.67902 1.5467285 2.282306) with tilt (5.5742054e-16 -2.1494821e-05 1.6115516e-16) triclinic box = (-2.67902 -1.5467285 -2.282306) to (2.67902 1.5467285 2.282306) with tilt (5.5755975e-16 -2.1494821e-05 1.6115516e-16) triclinic box = (-2.67902 -1.5467285 -2.282306) to (2.67902 1.5467285 2.282306) with tilt (5.5755975e-16 -2.1500189e-05 1.6115516e-16) triclinic box = (-2.67902 -1.5467285 -2.282306) to (2.67902 1.5467285 2.282306) with tilt (5.5755975e-16 -2.1500189e-05 1.6119541e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571153 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011781275 estimated relative force accuracy = 3.547896e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.067002049 -3.2401051 -3817.7359 -3814.5629 -1435.5412 -1.2196932e-10 -0.17639055 -2.2959673e-10 -74.7186 -3767.8124 -3764.6809 -1416.7691 -1.2037436e-10 -0.17408394 -2.2659435e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7410 ave 7410 max 7410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7410 Ave neighs/atom = 741 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.679689 -1.5467285 -2.282306) to (2.679689 1.5467285 2.282306) with tilt (5.5755975e-16 -2.1500189e-05 1.6119541e-16) triclinic box = (-2.679689 -1.5471147 -2.282306) to (2.679689 1.5471147 2.282306) with tilt (5.5755975e-16 -2.1500189e-05 1.6119541e-16) triclinic box = (-2.679689 -1.5471147 -2.2828758) to (2.679689 1.5471147 2.2828758) with tilt (5.5755975e-16 -2.1500189e-05 1.6119541e-16) triclinic box = (-2.679689 -1.5471147 -2.2828758) to (2.679689 1.5471147 2.2828758) with tilt (5.5769897e-16 -2.1500189e-05 1.6119541e-16) triclinic box = (-2.679689 -1.5471147 -2.2828758) to (2.679689 1.5471147 2.2828758) with tilt (5.5769897e-16 -2.1505557e-05 1.6119541e-16) triclinic box = (-2.679689 -1.5471147 -2.2828758) to (2.679689 1.5471147 2.2828758) with tilt (5.5769897e-16 -2.1505557e-05 1.6123566e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569938 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001178761 estimated relative force accuracy = 3.5498036e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.080010381 -3.2400904 -4757.298 -4754.0564 -3569.8331 1.6281338e-10 -0.17634492 3.6098761e-10 -74.718261 -4695.088 -4691.8888 -3523.1513 1.6068432e-10 -0.17403891 3.5626707e-10 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7410 ave 7410 max 7410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7410 Ave neighs/atom = 741 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6803579 -1.5471147 -2.2828758) to (2.6803579 1.5471147 2.2828758) with tilt (5.5769897e-16 -2.1505557e-05 1.6123566e-16) triclinic box = (-2.6803579 -1.5475009 -2.2828758) to (2.6803579 1.5475009 2.2828758) with tilt (5.5769897e-16 -2.1505557e-05 1.6123566e-16) triclinic box = (-2.6803579 -1.5475009 -2.2834457) to (2.6803579 1.5475009 2.2834457) with tilt (5.5769897e-16 -2.1505557e-05 1.6123566e-16) triclinic box = (-2.6803579 -1.5475009 -2.2834457) to (2.6803579 1.5475009 2.2834457) with tilt (5.5783818e-16 -2.1505557e-05 1.6123566e-16) triclinic box = (-2.6803579 -1.5475009 -2.2834457) to (2.6803579 1.5475009 2.2834457) with tilt (5.5783818e-16 -2.1510926e-05 1.6123566e-16) triclinic box = (-2.6803579 -1.5475009 -2.2834457) to (2.6803579 1.5475009 2.2834457) with tilt (5.5783818e-16 -2.1510926e-05 1.6127591e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568723 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001179395 estimated relative force accuracy = 3.551713e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.093017865 -3.2400609 -5686.2082 -5682.9961 -5693.5929 1.1192787e-11 -0.17521703 1.2349482e-10 -74.717579 -5611.8512 -5608.681 -5619.1393 1.1046422e-11 -0.17292577 1.2187991e-10 Loop time of 9.82e-07 on 1 procs for 0 steps with 10 atoms 101.8% 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 | | 9.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7410 ave 7410 max 7410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7410 Ave neighs/atom = 741 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6810268 -1.5475009 -2.2834457) to (2.6810268 1.5475009 2.2834457) with tilt (5.5783818e-16 -2.1510926e-05 1.6127591e-16) triclinic box = (-2.6810268 -1.5478871 -2.2834457) to (2.6810268 1.5478871 2.2834457) with tilt (5.5783818e-16 -2.1510926e-05 1.6127591e-16) triclinic box = (-2.6810268 -1.5478871 -2.2840156) to (2.6810268 1.5478871 2.2840156) with tilt (5.5783818e-16 -2.1510926e-05 1.6127591e-16) triclinic box = (-2.6810268 -1.5478871 -2.2840156) to (2.6810268 1.5478871 2.2840156) with tilt (5.579774e-16 -2.1510926e-05 1.6127591e-16) triclinic box = (-2.6810268 -1.5478871 -2.2840156) to (2.6810268 1.5478871 2.2840156) with tilt (5.579774e-16 -2.1516294e-05 1.6127591e-16) triclinic box = (-2.6810268 -1.5478871 -2.2840156) to (2.6810268 1.5478871 2.2840156) with tilt (5.579774e-16 -2.1516294e-05 1.6131615e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30128198 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016086344 estimated relative force accuracy = 4.8443547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 337 0.10602503 -3.2400382 -6616.9456 -6613.763 -7817.7782 1.784267e-11 -0.18852227 3.5254722e-11 -74.717057 -6530.4175 -6527.2766 -7715.5472 1.7609346e-11 -0.18605702 3.4793706e-11 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7386 Ave neighs/atom = 738.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6816957 -1.5478871 -2.2840156) to (2.6816957 1.5478871 2.2840156) with tilt (5.579774e-16 -2.1516294e-05 1.6131615e-16) triclinic box = (-2.6816957 -1.5482733 -2.2840156) to (2.6816957 1.5482733 2.2840156) with tilt (5.579774e-16 -2.1516294e-05 1.6131615e-16) triclinic box = (-2.6816957 -1.5482733 -2.2845854) to (2.6816957 1.5482733 2.2845854) with tilt (5.579774e-16 -2.1516294e-05 1.6131615e-16) triclinic box = (-2.6816957 -1.5482733 -2.2845854) to (2.6816957 1.5482733 2.2845854) with tilt (5.5811662e-16 -2.1516294e-05 1.6131615e-16) triclinic box = (-2.6816957 -1.5482733 -2.2845854) to (2.6816957 1.5482733 2.2845854) with tilt (5.5811662e-16 -2.1521662e-05 1.6131615e-16) triclinic box = (-2.6816957 -1.5482733 -2.2845854) to (2.6816957 1.5482733 2.2845854) with tilt (5.5811662e-16 -2.1521662e-05 1.613564e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30566293 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011806649 estimated relative force accuracy = 3.5555371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.11903296 -3.2400087 -7540.2137 -7537.0161 -9933.8022 -1.6574018e-10 -0.19782659 1.087931e-10 -74.716377 -7441.6123 -7438.4566 -9803.9005 -1.6357284e-10 -0.19523966 1.0737044e-10 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7380 ave 7380 max 7380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7380 Ave neighs/atom = 738 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6823646 -1.5482733 -2.2845854) to (2.6823646 1.5482733 2.2845854) with tilt (5.5811662e-16 -2.1521662e-05 1.613564e-16) triclinic box = (-2.6823646 -1.5486595 -2.2845854) to (2.6823646 1.5486595 2.2845854) with tilt (5.5811662e-16 -2.1521662e-05 1.613564e-16) triclinic box = (-2.6823646 -1.5486595 -2.2851553) to (2.6823646 1.5486595 2.2851553) with tilt (5.5811662e-16 -2.1521662e-05 1.613564e-16) triclinic box = (-2.6823646 -1.5486595 -2.2851553) to (2.6823646 1.5486595 2.2851553) with tilt (5.5825583e-16 -2.1521662e-05 1.613564e-16) triclinic box = (-2.6823646 -1.5486595 -2.2851553) to (2.6823646 1.5486595 2.2851553) with tilt (5.5825583e-16 -2.1527031e-05 1.613564e-16) triclinic box = (-2.6823646 -1.5486595 -2.2851553) to (2.6823646 1.5486595 2.2851553) with tilt (5.5825583e-16 -2.1527031e-05 1.6139665e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30565078 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011813007 estimated relative force accuracy = 3.5574519e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.13203997 -3.2399793 -8460.8122 -8457.6676 -12044.37 5.1897502e-11 -0.22078459 1.7770586e-10 -74.715697 -8350.1724 -8347.069 -11886.869 5.1218852e-11 -0.21789745 1.7538205e-10 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7380 ave 7380 max 7380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7380 Ave neighs/atom = 738 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6830336 -1.5486595 -2.2851553) to (2.6830336 1.5486595 2.2851553) with tilt (5.5825583e-16 -2.1527031e-05 1.6139665e-16) triclinic box = (-2.6830336 -1.5490457 -2.2851553) to (2.6830336 1.5490457 2.2851553) with tilt (5.5825583e-16 -2.1527031e-05 1.6139665e-16) triclinic box = (-2.6830336 -1.5490457 -2.2857252) to (2.6830336 1.5490457 2.2857252) with tilt (5.5825583e-16 -2.1527031e-05 1.6139665e-16) triclinic box = (-2.6830336 -1.5490457 -2.2857252) to (2.6830336 1.5490457 2.2857252) with tilt (5.5839505e-16 -2.1527031e-05 1.6139665e-16) triclinic box = (-2.6830336 -1.5490457 -2.2857252) to (2.6830336 1.5490457 2.2857252) with tilt (5.5839505e-16 -2.1532399e-05 1.6139665e-16) triclinic box = (-2.6830336 -1.5490457 -2.2857252) to (2.6830336 1.5490457 2.2857252) with tilt (5.5839505e-16 -2.1532399e-05 1.614369e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30124879 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.000161142 estimated relative force accuracy = 4.8527435e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 337 0.14504558 -3.2399421 -9376.3376 -9373.2342 -14150.974 -1.5526258e-10 -0.22987406 -1.9449416e-10 -74.714841 -9253.7257 -9250.6629 -13965.926 -1.5323225e-10 -0.22686806 -1.9195081e-10 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6837025 -1.5490457 -2.2857252) to (2.6837025 1.5490457 2.2857252) with tilt (5.5839505e-16 -2.1532399e-05 1.614369e-16) triclinic box = (-2.6837025 -1.5494319 -2.2857252) to (2.6837025 1.5494319 2.2857252) with tilt (5.5839505e-16 -2.1532399e-05 1.614369e-16) triclinic box = (-2.6837025 -1.5494319 -2.286295) to (2.6837025 1.5494319 2.286295) with tilt (5.5839505e-16 -2.1532399e-05 1.614369e-16) triclinic box = (-2.6837025 -1.5494319 -2.286295) to (2.6837025 1.5494319 2.286295) with tilt (5.5853426e-16 -2.1532399e-05 1.614369e-16) triclinic box = (-2.6837025 -1.5494319 -2.286295) to (2.6837025 1.5494319 2.286295) with tilt (5.5853426e-16 -2.1537767e-05 1.614369e-16) triclinic box = (-2.6837025 -1.5494319 -2.286295) to (2.6837025 1.5494319 2.286295) with tilt (5.5853426e-16 -2.1537767e-05 1.6147715e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056265 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011825741 estimated relative force accuracy = 3.5612867e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.15805178 -3.2398999 -10285.323 -10282.217 -16249.351 -1.2101407e-10 -0.22613387 1.8127038e-10 -74.713866 -10150.825 -10147.759 -16036.863 -1.194316e-10 -0.22317677 1.7889995e-10 Loop time of 8.11e-07 on 1 procs for 0 steps with 10 atoms 246.6% 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 | | 8.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6843714 -1.5494319 -2.286295) to (2.6843714 1.5494319 2.286295) with tilt (5.5853426e-16 -2.1537767e-05 1.6147715e-16) triclinic box = (-2.6843714 -1.5498181 -2.286295) to (2.6843714 1.5498181 2.286295) with tilt (5.5853426e-16 -2.1537767e-05 1.6147715e-16) triclinic box = (-2.6843714 -1.5498181 -2.2868649) to (2.6843714 1.5498181 2.2868649) with tilt (5.5853426e-16 -2.1537767e-05 1.6147715e-16) triclinic box = (-2.6843714 -1.5498181 -2.2868649) to (2.6843714 1.5498181 2.2868649) with tilt (5.5867348e-16 -2.1537767e-05 1.6147715e-16) triclinic box = (-2.6843714 -1.5498181 -2.2868649) to (2.6843714 1.5498181 2.2868649) with tilt (5.5867348e-16 -2.1543136e-05 1.6147715e-16) triclinic box = (-2.6843714 -1.5498181 -2.2868649) to (2.6843714 1.5498181 2.2868649) with tilt (5.5867348e-16 -2.1543136e-05 1.615174e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30122665 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016132808 estimated relative force accuracy = 4.8583473e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 337 0.17105831 -3.2398547 -11192.544 -11189.423 -18344.002 -6.8502073e-11 -0.23229189 1.073227e-10 -74.712824 -11046.182 -11043.102 -18104.122 -6.760629e-11 -0.22925427 1.0591927e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6850403 -1.5498181 -2.2868649) to (2.6850403 1.5498181 2.2868649) with tilt (5.5867348e-16 -2.1543136e-05 1.615174e-16) triclinic box = (-2.6850403 -1.5502043 -2.2868649) to (2.6850403 1.5502043 2.2868649) with tilt (5.5867348e-16 -2.1543136e-05 1.615174e-16) triclinic box = (-2.6850403 -1.5502043 -2.2874347) to (2.6850403 1.5502043 2.2874347) with tilt (5.5867348e-16 -2.1543136e-05 1.615174e-16) triclinic box = (-2.6850403 -1.5502043 -2.2874347) to (2.6850403 1.5502043 2.2874347) with tilt (5.588127e-16 -2.1543136e-05 1.615174e-16) triclinic box = (-2.6850403 -1.5502043 -2.2874347) to (2.6850403 1.5502043 2.2874347) with tilt (5.588127e-16 -2.1548504e-05 1.615174e-16) triclinic box = (-2.6850403 -1.5502043 -2.2874347) to (2.6850403 1.5502043 2.2874347) with tilt (5.588127e-16 -2.1548504e-05 1.6155765e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30560222 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011838498 estimated relative force accuracy = 3.5651286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.18406264 -3.2398043 -12091.574 -12088.452 -20429.779 1.3030524e-10 -0.2433987 2.1953751e-10 -74.711663 -11933.456 -11930.374 -20162.625 1.2860127e-10 -0.24021584 2.1666668e-10 Loop time of 6.42e-07 on 1 procs for 0 steps with 10 atoms 155.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6857092 -1.5502043 -2.2874347) to (2.6857092 1.5502043 2.2874347) with tilt (5.588127e-16 -2.1548504e-05 1.6155765e-16) triclinic box = (-2.6857092 -1.5505905 -2.2874347) to (2.6857092 1.5505905 2.2874347) with tilt (5.588127e-16 -2.1548504e-05 1.6155765e-16) triclinic box = (-2.6857092 -1.5505905 -2.2880046) to (2.6857092 1.5505905 2.2880046) with tilt (5.588127e-16 -2.1548504e-05 1.6155765e-16) triclinic box = (-2.6857092 -1.5505905 -2.2880046) to (2.6857092 1.5505905 2.2880046) with tilt (5.5895191e-16 -2.1548504e-05 1.6155765e-16) triclinic box = (-2.6857092 -1.5505905 -2.2880046) to (2.6857092 1.5505905 2.2880046) with tilt (5.5895191e-16 -2.1553872e-05 1.6155765e-16) triclinic box = (-2.6857092 -1.5505905 -2.2880046) to (2.6857092 1.5505905 2.2880046) with tilt (5.5895191e-16 -2.1553872e-05 1.6159789e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30559008 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011844886 estimated relative force accuracy = 3.5670522e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.19706715 -3.2397476 -12986.999 -12983.894 -22511.949 -1.3282122e-10 -0.24082485 -1.9408506e-10 -74.710356 -12817.171 -12814.107 -22217.567 -1.3108435e-10 -0.23767565 -1.9154706e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6863782 -1.5505905 -2.2880046) to (2.6863782 1.5505905 2.2880046) with tilt (5.5895191e-16 -2.1553872e-05 1.6159789e-16) triclinic box = (-2.6863782 -1.5509767 -2.2880046) to (2.6863782 1.5509767 2.2880046) with tilt (5.5895191e-16 -2.1553872e-05 1.6159789e-16) triclinic box = (-2.6863782 -1.5509767 -2.2885745) to (2.6863782 1.5509767 2.2885745) with tilt (5.5895191e-16 -2.1553872e-05 1.6159789e-16) triclinic box = (-2.6863782 -1.5509767 -2.2885745) to (2.6863782 1.5509767 2.2885745) with tilt (5.5909113e-16 -2.1553872e-05 1.6159789e-16) triclinic box = (-2.6863782 -1.5509767 -2.2885745) to (2.6863782 1.5509767 2.2885745) with tilt (5.5909113e-16 -2.1559241e-05 1.6159789e-16) triclinic box = (-2.6863782 -1.5509767 -2.2885745) to (2.6863782 1.5509767 2.2885745) with tilt (5.5909113e-16 -2.1559241e-05 1.6163814e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557794 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001185128 estimated relative force accuracy = 3.5689776e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.21007182 -3.2396884 -13878.637 -13875.524 -24588.333 2.743175e-11 -0.25532735 -1.7789869e-10 -74.708989 -13697.15 -13694.078 -24266.798 2.7073032e-11 -0.2519885 -1.7557236e-10 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6870471 -1.5509767 -2.2885745) to (2.6870471 1.5509767 2.2885745) with tilt (5.5909113e-16 -2.1559241e-05 1.6163814e-16) triclinic box = (-2.6870471 -1.5513629 -2.2885745) to (2.6870471 1.5513629 2.2885745) with tilt (5.5909113e-16 -2.1559241e-05 1.6163814e-16) triclinic box = (-2.6870471 -1.5513629 -2.2891443) to (2.6870471 1.5513629 2.2891443) with tilt (5.5909113e-16 -2.1559241e-05 1.6163814e-16) triclinic box = (-2.6870471 -1.5513629 -2.2891443) to (2.6870471 1.5513629 2.2891443) with tilt (5.5923034e-16 -2.1559241e-05 1.6163814e-16) triclinic box = (-2.6870471 -1.5513629 -2.2891443) to (2.6870471 1.5513629 2.2891443) with tilt (5.5923034e-16 -2.1564609e-05 1.6163814e-16) triclinic box = (-2.6870471 -1.5513629 -2.2891443) to (2.6870471 1.5513629 2.2891443) with tilt (5.5923034e-16 -2.1564609e-05 1.6167839e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556581 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011857679 estimated relative force accuracy = 3.5709048e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.22307728 -3.2396242 -14765 -14761.89 -26658.533 -1.5436903e-10 -0.25879221 -2.6880576e-11 -74.707508 -14571.922 -14568.852 -26309.927 -1.5235038e-10 -0.25540806 -2.6529066e-11 Loop time of 8.01e-07 on 1 procs for 0 steps with 10 atoms 249.7% 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 | | 8.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.687716 -1.5513629 -2.2891443) to (2.687716 1.5513629 2.2891443) with tilt (5.5923034e-16 -2.1564609e-05 1.6167839e-16) triclinic box = (-2.687716 -1.5517491 -2.2891443) to (2.687716 1.5517491 2.2891443) with tilt (5.5923034e-16 -2.1564609e-05 1.6167839e-16) triclinic box = (-2.687716 -1.5517491 -2.2897142) to (2.687716 1.5517491 2.2897142) with tilt (5.5923034e-16 -2.1564609e-05 1.6167839e-16) triclinic box = (-2.687716 -1.5517491 -2.2897142) to (2.687716 1.5517491 2.2897142) with tilt (5.5936956e-16 -2.1564609e-05 1.6167839e-16) triclinic box = (-2.687716 -1.5517491 -2.2897142) to (2.687716 1.5517491 2.2897142) with tilt (5.5936956e-16 -2.1569977e-05 1.6167839e-16) triclinic box = (-2.687716 -1.5517491 -2.2897142) to (2.687716 1.5517491 2.2897142) with tilt (5.5936956e-16 -2.1569977e-05 1.6171864e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30555368 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011864084 estimated relative force accuracy = 3.5728338e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.23608036 -3.2395551 -15646.571 -15643.49 -28723.725 -9.7677028e-11 -0.27411369 -2.9079216e-11 -74.705915 -15441.965 -15438.924 -28348.113 -9.6399732e-11 -0.27052918 -2.8698955e-11 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6883849 -1.5517491 -2.2897142) to (2.6883849 1.5517491 2.2897142) with tilt (5.5936956e-16 -2.1569977e-05 1.6171864e-16) triclinic box = (-2.6883849 -1.5521353 -2.2897142) to (2.6883849 1.5521353 2.2897142) with tilt (5.5936956e-16 -2.1569977e-05 1.6171864e-16) triclinic box = (-2.6883849 -1.5521353 -2.2902841) to (2.6883849 1.5521353 2.2902841) with tilt (5.5936956e-16 -2.1569977e-05 1.6171864e-16) triclinic box = (-2.6883849 -1.5521353 -2.2902841) to (2.6883849 1.5521353 2.2902841) with tilt (5.5950878e-16 -2.1569977e-05 1.6171864e-16) triclinic box = (-2.6883849 -1.5521353 -2.2902841) to (2.6883849 1.5521353 2.2902841) with tilt (5.5950878e-16 -2.1575346e-05 1.6171864e-16) triclinic box = (-2.6883849 -1.5521353 -2.2902841) to (2.6883849 1.5521353 2.2902841) with tilt (5.5950878e-16 -2.1575346e-05 1.6175889e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30554154 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011870496 estimated relative force accuracy = 3.5747645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.2490832 -3.2394681 -16515.986 -16512.931 -30782.068 -2.1349576e-10 -0.27997584 2.3603735e-10 -74.703909 -16300.011 -16296.996 -30379.539 -2.1070394e-10 -0.27631467 2.3295075e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6890538 -1.5521353 -2.2902841) to (2.6890538 1.5521353 2.2902841) with tilt (5.5950878e-16 -2.1575346e-05 1.6175889e-16) triclinic box = (-2.6890538 -1.5525215 -2.2902841) to (2.6890538 1.5525215 2.2902841) with tilt (5.5950878e-16 -2.1575346e-05 1.6175889e-16) triclinic box = (-2.6890538 -1.5525215 -2.2908539) to (2.6890538 1.5525215 2.2908539) with tilt (5.5950878e-16 -2.1575346e-05 1.6175889e-16) triclinic box = (-2.6890538 -1.5525215 -2.2908539) to (2.6890538 1.5525215 2.2908539) with tilt (5.5964799e-16 -2.1575346e-05 1.6175889e-16) triclinic box = (-2.6890538 -1.5525215 -2.2908539) to (2.6890538 1.5525215 2.2908539) with tilt (5.5964799e-16 -2.1580714e-05 1.6175889e-16) triclinic box = (-2.6890538 -1.5525215 -2.2908539) to (2.6890538 1.5525215 2.2908539) with tilt (5.5964799e-16 -2.1580714e-05 1.6179914e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30552941 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011876913 estimated relative force accuracy = 3.576697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 337 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 337 0.26208726 -3.2393894 -17388.487 -17385.44 -32835.512 -1.9058106e-10 -0.28449868 5.9629603e-11 -74.702095 -17161.102 -17158.095 -32406.131 -1.8808888e-10 -0.28077837 5.8849842e-11 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 326.6932999635160968 found at scale 1.0007500000000000284 at step number 3 Changing box ... triclinic box = (-2.6776822 -1.5525215 -2.2908539) to (2.6776822 1.5525215 2.2908539) with tilt (5.5964799e-16 -2.1580714e-05 1.6179914e-16) triclinic box = (-2.6776822 -1.5459561 -2.2908539) to (2.6776822 1.5459561 2.2908539) with tilt (5.5964799e-16 -2.1580714e-05 1.6179914e-16) triclinic box = (-2.6776822 -1.5459561 -2.2811662) to (2.6776822 1.5459561 2.2811662) with tilt (5.5964799e-16 -2.1580714e-05 1.6179914e-16) triclinic box = (-2.6776822 -1.5459561 -2.2811662) to (2.6776822 1.5459561 2.2811662) with tilt (5.5728132e-16 -2.1580714e-05 1.6179914e-16) triclinic box = (-2.6776822 -1.5459561 -2.2811662) to (2.6776822 1.5459561 2.2811662) with tilt (5.5728132e-16 -2.1489452e-05 1.6179914e-16) triclinic box = (-2.6776822 -1.5459561 -2.2811662) to (2.6776822 1.5459561 2.2811662) with tilt (5.5728132e-16 -2.1489452e-05 1.6111491e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573584 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011768624 estimated relative force accuracy = 3.5440862e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 337 Per MPI rank memory allocation (min/avg/max) = 8.062 | 8.062 | 8.062 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 337 0 -3.240118 -1924.3157 -1921.0581 2852.3079 3.5026224e-11 -0.16323831 3.5851598e-10 -74.718896 -1899.1519 -1895.9369 2815.009 3.4568195e-11 -0.16110369 3.5382776e-10 346 0 -3.2401298 -250.78938 -249.71675 144.49591 -7.7994203e-11 -0.27034177 1.3321079e-10 -74.719169 -247.50987 -246.45128 142.60638 -7.6974294e-11 -0.26680659 1.3146883e-10 Loop time of 0.0135531 on 1 procs for 9 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.7188956864598 -74.7191687666355 -74.7191687666355 Force two-norm initial, final = 4.2528236 0.40087121 Force max component initial, final = 3.0570059 0.27264888 Final line search alpha, max atom move = 7.1635174e-07 1.953125e-07 Iterations, force evaluations = 9 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0046356 | 0.0046356 | 0.0046356 | 0.0 | 34.20 Bond | 1.0734e-05 | 1.0734e-05 | 1.0734e-05 | 0.0 | 0.08 Kspace | 0.0029217 | 0.0029217 | 0.0029217 | 0.0 | 21.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055239 | 0.00055239 | 0.00055239 | 0.0 | 4.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.481e-06 | 6.481e-06 | 6.481e-06 | 0.0 | 0.05 Other | | 0.005426 | | | 40.04 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7410 ave 7410 max 7410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7410 Ave neighs/atom = 741 Ave special neighs/atom = 0.8 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) = 0.30574313 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011767555 estimated relative force accuracy = 3.5437642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 346 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) = 6.937 | 6.937 | 6.937 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 346 0.069517735 -3.2401298 -250.78785 -249.71517 103.6253 -2.2913715e-11 -0.28408545 -1.6351843e-10 -74.719169 -247.50836 -246.44971 102.27022 -2.2614078e-11 -0.28037054 -1.6138014e-10 368 0.0036797379 -3.2401592 590.0076 591.27315 8046.6892 1.0117604e-10 -0.041225406 -2.0450356e-10 -74.719847 582.29223 583.54123 7941.4648 9.9852983e-11 -0.040686313 -2.0182932e-10 Loop time of 0.00691082 on 1 procs for 22 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7191687424899 -74.7198352242474 -74.7198466266233 Force two-norm initial, final = 3.8007582 0.17443425 Force max component initial, final = 1.6031171 0.084856773 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 22 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0036994 | 0.0036994 | 0.0036994 | 0.0 | 53.53 Bond | 8.702e-06 | 8.702e-06 | 8.702e-06 | 0.0 | 0.13 Kspace | 0.0026418 | 0.0026418 | 0.0026418 | 0.0 | 38.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047136 | 0.00047136 | 0.00047136 | 0.0 | 6.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.957e-05 | | | 1.30 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 6 =========================== Changing box ... triclinic box = (-2.662305 -1.5448044 -2.2825099) to (2.662305 1.5448044 2.2825099) with tilt (8.3465485e-17 -2.2638211e-05 -1.0227647e-16) triclinic box = (-2.662305 -1.5370804 -2.2825099) to (2.662305 1.5370804 2.2825099) with tilt (8.3465485e-17 -2.2638211e-05 -1.0227647e-16) triclinic box = (-2.662305 -1.5370804 -2.2710974) to (2.662305 1.5370804 2.2710974) with tilt (8.3465485e-17 -2.2638211e-05 -1.0227647e-16) triclinic box = (-2.662305 -1.5370804 -2.2710974) to (2.662305 1.5370804 2.2710974) with tilt (8.3048158e-17 -2.2638211e-05 -1.0227647e-16) triclinic box = (-2.662305 -1.5370804 -2.2710974) to (2.662305 1.5370804 2.2710974) with tilt (8.3048158e-17 -2.252502e-05 -1.0227647e-16) triclinic box = (-2.662305 -1.5370804 -2.2710974) to (2.662305 1.5370804 2.2710974) with tilt (8.3048158e-17 -2.252502e-05 -1.0176508e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30598678 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011642316 estimated relative force accuracy = 3.5060488e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.25936825 -3.2390185 20869.839 20871.197 52490.888 6.3548341e-11 0.057204155 1.1960141e-10 -74.693543 20596.93 20598.27 51804.479 6.2717336e-11 0.056456112 1.1803741e-10 Loop time of 7.91e-07 on 1 procs for 0 steps with 10 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 | | 7.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7638 ave 7638 max 7638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7638 Ave neighs/atom = 763.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6629739 -1.5370804 -2.2710974) to (2.6629739 1.5370804 2.2710974) with tilt (8.3048158e-17 -2.252502e-05 -1.0176508e-16) triclinic box = (-2.6629739 -1.5374666 -2.2710974) to (2.6629739 1.5374666 2.2710974) with tilt (8.3048158e-17 -2.252502e-05 -1.0176508e-16) triclinic box = (-2.6629739 -1.5374666 -2.271668) to (2.6629739 1.5374666 2.271668) with tilt (8.3048158e-17 -2.252502e-05 -1.0176508e-16) triclinic box = (-2.6629739 -1.5374666 -2.271668) to (2.6629739 1.5374666 2.271668) with tilt (8.3069024e-17 -2.252502e-05 -1.0176508e-16) triclinic box = (-2.6629739 -1.5374666 -2.271668) to (2.6629739 1.5374666 2.271668) with tilt (8.3069024e-17 -2.253068e-05 -1.0176508e-16) triclinic box = (-2.6629739 -1.5374666 -2.271668) to (2.6629739 1.5374666 2.271668) with tilt (8.3069024e-17 -2.253068e-05 -1.0179065e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30597458 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011648521 estimated relative force accuracy = 3.5079175e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.24635299 -3.2391289 19803.109 19804.451 50207.083 -1.5747523e-10 0.05840424 -2.7557997e-10 -74.696087 19544.149 19545.474 49550.538 -1.5541597e-10 0.057640503 -2.7197628e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7566 ave 7566 max 7566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7566 Ave neighs/atom = 756.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6636429 -1.5374666 -2.271668) to (2.6636429 1.5374666 2.271668) with tilt (8.3069024e-17 -2.253068e-05 -1.0179065e-16) triclinic box = (-2.6636429 -1.5378528 -2.271668) to (2.6636429 1.5378528 2.271668) with tilt (8.3069024e-17 -2.253068e-05 -1.0179065e-16) triclinic box = (-2.6636429 -1.5378528 -2.2722386) to (2.6636429 1.5378528 2.2722386) with tilt (8.3069024e-17 -2.253068e-05 -1.0179065e-16) triclinic box = (-2.6636429 -1.5378528 -2.2722386) to (2.6636429 1.5378528 2.2722386) with tilt (8.3089891e-17 -2.253068e-05 -1.0179065e-16) triclinic box = (-2.6636429 -1.5378528 -2.2722386) to (2.6636429 1.5378528 2.2722386) with tilt (8.3089891e-17 -2.2536339e-05 -1.0179065e-16) triclinic box = (-2.6636429 -1.5378528 -2.2722386) to (2.6636429 1.5378528 2.2722386) with tilt (8.3089891e-17 -2.2536339e-05 -1.0181622e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30155442 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015857461 estimated relative force accuracy = 4.7754272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 368 0.23333723 -3.2392296 18744.088 18745.488 47929.945 1.0726561e-10 0.061061054 -1.9010626e-10 -74.69841 18498.976 18500.358 47303.178 1.0586292e-10 0.060262575 -1.876203e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6643118 -1.5378528 -2.2722386) to (2.6643118 1.5378528 2.2722386) with tilt (8.3089891e-17 -2.2536339e-05 -1.0181622e-16) triclinic box = (-2.6643118 -1.538239 -2.2722386) to (2.6643118 1.538239 2.2722386) with tilt (8.3089891e-17 -2.2536339e-05 -1.0181622e-16) triclinic box = (-2.6643118 -1.538239 -2.2728093) to (2.6643118 1.538239 2.2728093) with tilt (8.3089891e-17 -2.2536339e-05 -1.0181622e-16) triclinic box = (-2.6643118 -1.538239 -2.2728093) to (2.6643118 1.538239 2.2728093) with tilt (8.3110757e-17 -2.2536339e-05 -1.0181622e-16) triclinic box = (-2.6643118 -1.538239 -2.2728093) to (2.6643118 1.538239 2.2728093) with tilt (8.3110757e-17 -2.2541999e-05 -1.0181622e-16) triclinic box = (-2.6643118 -1.538239 -2.2728093) to (2.6643118 1.538239 2.2728093) with tilt (8.3110757e-17 -2.2541999e-05 -1.0184179e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30595019 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001166095 estimated relative force accuracy = 3.5116604e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.22032111 -3.2393258 17687.242 17688.606 45659.854 1.6792108e-10 0.033148683 -4.493219e-10 -74.700629 17455.951 17457.297 45062.772 1.6572522e-10 0.032715206 -4.4344624e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6649807 -1.538239 -2.2728093) to (2.6649807 1.538239 2.2728093) with tilt (8.3110757e-17 -2.2541999e-05 -1.0184179e-16) triclinic box = (-2.6649807 -1.5386252 -2.2728093) to (2.6649807 1.5386252 2.2728093) with tilt (8.3110757e-17 -2.2541999e-05 -1.0184179e-16) triclinic box = (-2.6649807 -1.5386252 -2.2733799) to (2.6649807 1.5386252 2.2733799) with tilt (8.3110757e-17 -2.2541999e-05 -1.0184179e-16) triclinic box = (-2.6649807 -1.5386252 -2.2733799) to (2.6649807 1.5386252 2.2733799) with tilt (8.3131623e-17 -2.2541999e-05 -1.0184179e-16) triclinic box = (-2.6649807 -1.5386252 -2.2733799) to (2.6649807 1.5386252 2.2733799) with tilt (8.3131623e-17 -2.2547658e-05 -1.0184179e-16) triclinic box = (-2.6649807 -1.5386252 -2.2733799) to (2.6649807 1.5386252 2.2733799) with tilt (8.3131623e-17 -2.2547658e-05 -1.0186736e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30153229 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015875656 estimated relative force accuracy = 4.7809066e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 368 0.20730698 -3.2394188 16638.586 16639.97 43395.866 -1.0764815e-10 0.057571129 -2.1218093e-10 -74.702772 16421.008 16422.373 42828.39 -1.0624046e-10 0.056818287 -2.094063e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6656496 -1.5386252 -2.2733799) to (2.6656496 1.5386252 2.2733799) with tilt (8.3131623e-17 -2.2547658e-05 -1.0186736e-16) triclinic box = (-2.6656496 -1.5390114 -2.2733799) to (2.6656496 1.5390114 2.2733799) with tilt (8.3131623e-17 -2.2547658e-05 -1.0186736e-16) triclinic box = (-2.6656496 -1.5390114 -2.2739505) to (2.6656496 1.5390114 2.2739505) with tilt (8.3131623e-17 -2.2547658e-05 -1.0186736e-16) triclinic box = (-2.6656496 -1.5390114 -2.2739505) to (2.6656496 1.5390114 2.2739505) with tilt (8.315249e-17 -2.2547658e-05 -1.0186736e-16) triclinic box = (-2.6656496 -1.5390114 -2.2739505) to (2.6656496 1.5390114 2.2739505) with tilt (8.315249e-17 -2.2553318e-05 -1.0186736e-16) triclinic box = (-2.6656496 -1.5390114 -2.2739505) to (2.6656496 1.5390114 2.2739505) with tilt (8.315249e-17 -2.2553318e-05 -1.0189293e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30592581 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011673402 estimated relative force accuracy = 3.5154104e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.19429197 -3.2395061 15593.086 15594.41 41138.132 1.8068467e-10 0.04304771 4.1606509e-10 -74.704785 15389.179 15390.486 40600.18 1.783219e-10 0.042484786 4.1062432e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6663185 -1.5390114 -2.2739505) to (2.6663185 1.5390114 2.2739505) with tilt (8.315249e-17 -2.2553318e-05 -1.0189293e-16) triclinic box = (-2.6663185 -1.5393976 -2.2739505) to (2.6663185 1.5393976 2.2739505) with tilt (8.315249e-17 -2.2553318e-05 -1.0189293e-16) triclinic box = (-2.6663185 -1.5393976 -2.2745211) to (2.6663185 1.5393976 2.2745211) with tilt (8.315249e-17 -2.2553318e-05 -1.0189293e-16) triclinic box = (-2.6663185 -1.5393976 -2.2745211) to (2.6663185 1.5393976 2.2745211) with tilt (8.3173356e-17 -2.2553318e-05 -1.0189293e-16) triclinic box = (-2.6663185 -1.5393976 -2.2745211) to (2.6663185 1.5393976 2.2745211) with tilt (8.3173356e-17 -2.2558977e-05 -1.0189293e-16) triclinic box = (-2.6663185 -1.5393976 -2.2745211) to (2.6663185 1.5393976 2.2745211) with tilt (8.3173356e-17 -2.2558977e-05 -1.019185e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30591362 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011679637 estimated relative force accuracy = 3.5172881e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.18127737 -3.239588 14553.934 14555.279 38887.349 6.700112e-12 0.025307878 -1.829432e-10 -74.706675 14363.616 14364.943 38378.829 6.6124965e-12 0.024976934 -1.805509e-10 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6669875 -1.5393976 -2.2745211) to (2.6669875 1.5393976 2.2745211) with tilt (8.3173356e-17 -2.2558977e-05 -1.019185e-16) triclinic box = (-2.6669875 -1.5397838 -2.2745211) to (2.6669875 1.5397838 2.2745211) with tilt (8.3173356e-17 -2.2558977e-05 -1.019185e-16) triclinic box = (-2.6669875 -1.5397838 -2.2750918) to (2.6669875 1.5397838 2.2750918) with tilt (8.3173356e-17 -2.2558977e-05 -1.019185e-16) triclinic box = (-2.6669875 -1.5397838 -2.2750918) to (2.6669875 1.5397838 2.2750918) with tilt (8.3194222e-17 -2.2558977e-05 -1.019185e-16) triclinic box = (-2.6669875 -1.5397838 -2.2750918) to (2.6669875 1.5397838 2.2750918) with tilt (8.3194222e-17 -2.2564637e-05 -1.019185e-16) triclinic box = (-2.6669875 -1.5397838 -2.2750918) to (2.6669875 1.5397838 2.2750918) with tilt (8.3194222e-17 -2.2564637e-05 -1.0194407e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3014991 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015903005 estimated relative force accuracy = 4.7891426e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 368 0.16826503 -3.2396648 13521.574 13522.9 36641.834 -3.8959066e-11 0.019685759 -4.415897e-11 -74.708445 13344.756 13346.065 36162.679 -3.8449609e-11 0.019428334 -4.3581515e-11 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6676564 -1.5397838 -2.2750918) to (2.6676564 1.5397838 2.2750918) with tilt (8.3194222e-17 -2.2564637e-05 -1.0194407e-16) triclinic box = (-2.6676564 -1.54017 -2.2750918) to (2.6676564 1.54017 2.2750918) with tilt (8.3194222e-17 -2.2564637e-05 -1.0194407e-16) triclinic box = (-2.6676564 -1.54017 -2.2756624) to (2.6676564 1.54017 2.2756624) with tilt (8.3194222e-17 -2.2564637e-05 -1.0194407e-16) triclinic box = (-2.6676564 -1.54017 -2.2756624) to (2.6676564 1.54017 2.2756624) with tilt (8.3215089e-17 -2.2564637e-05 -1.0194407e-16) triclinic box = (-2.6676564 -1.54017 -2.2756624) to (2.6676564 1.54017 2.2756624) with tilt (8.3215089e-17 -2.2570296e-05 -1.0194407e-16) triclinic box = (-2.6676564 -1.54017 -2.2756624) to (2.6676564 1.54017 2.2756624) with tilt (8.3215089e-17 -2.2570296e-05 -1.0196964e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30588924 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011692125 estimated relative force accuracy = 3.5210489e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.15525121 -3.2396804 12518.498 12519.836 34412.747 -1.4019898e-11 0.02507688 -6.063455e-11 -74.708806 12354.797 12356.118 33962.741 -1.3836564e-11 0.024748956 -5.9841648e-11 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 751.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6683253 -1.54017 -2.2756624) to (2.6683253 1.54017 2.2756624) with tilt (8.3215089e-17 -2.2570296e-05 -1.0196964e-16) triclinic box = (-2.6683253 -1.5405562 -2.2756624) to (2.6683253 1.5405562 2.2756624) with tilt (8.3215089e-17 -2.2570296e-05 -1.0196964e-16) triclinic box = (-2.6683253 -1.5405562 -2.276233) to (2.6683253 1.5405562 2.276233) with tilt (8.3215089e-17 -2.2570296e-05 -1.0196964e-16) triclinic box = (-2.6683253 -1.5405562 -2.276233) to (2.6683253 1.5405562 2.276233) with tilt (8.3235955e-17 -2.2570296e-05 -1.0196964e-16) triclinic box = (-2.6683253 -1.5405562 -2.276233) to (2.6683253 1.5405562 2.276233) with tilt (8.3235955e-17 -2.2575956e-05 -1.0196964e-16) triclinic box = (-2.6683253 -1.5405562 -2.276233) to (2.6683253 1.5405562 2.276233) with tilt (8.3235955e-17 -2.2575956e-05 -1.0199521e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30587706 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011698379 estimated relative force accuracy = 3.5229319e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.14223741 -3.2397486 11495.32 11496.642 32180.579 4.1001851e-10 0.013546577 8.3013176e-12 -74.710379 11344.999 11346.303 31759.762 4.0465681e-10 0.013369432 8.1927635e-12 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6689942 -1.5405562 -2.276233) to (2.6689942 1.5405562 2.276233) with tilt (8.3235955e-17 -2.2575956e-05 -1.0199521e-16) triclinic box = (-2.6689942 -1.5409424 -2.276233) to (2.6689942 1.5409424 2.276233) with tilt (8.3235955e-17 -2.2575956e-05 -1.0199521e-16) triclinic box = (-2.6689942 -1.5409424 -2.2768036) to (2.6689942 1.5409424 2.2768036) with tilt (8.3235955e-17 -2.2575956e-05 -1.0199521e-16) triclinic box = (-2.6689942 -1.5409424 -2.2768036) to (2.6689942 1.5409424 2.2768036) with tilt (8.3256822e-17 -2.2575956e-05 -1.0199521e-16) triclinic box = (-2.6689942 -1.5409424 -2.2768036) to (2.6689942 1.5409424 2.2768036) with tilt (8.3256822e-17 -2.2581616e-05 -1.0199521e-16) triclinic box = (-2.6689942 -1.5409424 -2.2768036) to (2.6689942 1.5409424 2.2768036) with tilt (8.3256822e-17 -2.2581616e-05 -1.0202078e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30586487 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011704638 estimated relative force accuracy = 3.5248168e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.12922439 -3.2398097 10477.728 10479.009 29955.6 1.429466e-10 0.0095521279 -1.539233e-10 -74.711788 10340.713 10341.977 29563.878 1.4107733e-10 0.0094272173 -1.5191049e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6696631 -1.5409424 -2.2768036) to (2.6696631 1.5409424 2.2768036) with tilt (8.3256822e-17 -2.2581616e-05 -1.0202078e-16) triclinic box = (-2.6696631 -1.5413286 -2.2768036) to (2.6696631 1.5413286 2.2768036) with tilt (8.3256822e-17 -2.2581616e-05 -1.0202078e-16) triclinic box = (-2.6696631 -1.5413286 -2.2773743) to (2.6696631 1.5413286 2.2773743) with tilt (8.3256822e-17 -2.2581616e-05 -1.0202078e-16) triclinic box = (-2.6696631 -1.5413286 -2.2773743) to (2.6696631 1.5413286 2.2773743) with tilt (8.3277688e-17 -2.2581616e-05 -1.0202078e-16) triclinic box = (-2.6696631 -1.5413286 -2.2773743) to (2.6696631 1.5413286 2.2773743) with tilt (8.3277688e-17 -2.2587275e-05 -1.0202078e-16) triclinic box = (-2.6696631 -1.5413286 -2.2773743) to (2.6696631 1.5413286 2.2773743) with tilt (8.3277688e-17 -2.2587275e-05 -1.0204634e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585269 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011710902 estimated relative force accuracy = 3.5267035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.11621197 -3.2398659 9465.5474 9466.8136 27736.358 2.6427107e-11 0.0039662899 2.5133765e-11 -74.713083 9341.769 9343.0186 27373.657 2.6081527e-11 0.0039144237 2.4805098e-11 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6703321 -1.5413286 -2.2773743) to (2.6703321 1.5413286 2.2773743) with tilt (8.3277688e-17 -2.2587275e-05 -1.0204634e-16) triclinic box = (-2.6703321 -1.5417148 -2.2773743) to (2.6703321 1.5417148 2.2773743) with tilt (8.3277688e-17 -2.2587275e-05 -1.0204634e-16) triclinic box = (-2.6703321 -1.5417148 -2.2779449) to (2.6703321 1.5417148 2.2779449) with tilt (8.3277688e-17 -2.2587275e-05 -1.0204634e-16) triclinic box = (-2.6703321 -1.5417148 -2.2779449) to (2.6703321 1.5417148 2.2779449) with tilt (8.3298554e-17 -2.2587275e-05 -1.0204634e-16) triclinic box = (-2.6703321 -1.5417148 -2.2779449) to (2.6703321 1.5417148 2.2779449) with tilt (8.3298554e-17 -2.2592935e-05 -1.0204634e-16) triclinic box = (-2.6703321 -1.5417148 -2.2779449) to (2.6703321 1.5417148 2.2779449) with tilt (8.3298554e-17 -2.2592935e-05 -1.0207191e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584051 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011717173 estimated relative force accuracy = 3.528592e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.10320034 -3.2399195 8458.5151 8459.7753 25523.455 1.637276e-10 -0.0061471351 -7.051162e-11 -74.714318 8347.9053 8349.149 25189.692 1.6158658e-10 -0.0060667506 -6.9589558e-11 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.671001 -1.5417148 -2.2779449) to (2.671001 1.5417148 2.2779449) with tilt (8.3298554e-17 -2.2592935e-05 -1.0207191e-16) triclinic box = (-2.671001 -1.542101 -2.2779449) to (2.671001 1.542101 2.2779449) with tilt (8.3298554e-17 -2.2592935e-05 -1.0207191e-16) triclinic box = (-2.671001 -1.542101 -2.2785155) to (2.671001 1.542101 2.2785155) with tilt (8.3298554e-17 -2.2592935e-05 -1.0207191e-16) triclinic box = (-2.671001 -1.542101 -2.2785155) to (2.671001 1.542101 2.2785155) with tilt (8.3319421e-17 -2.2592935e-05 -1.0207191e-16) triclinic box = (-2.671001 -1.542101 -2.2785155) to (2.671001 1.542101 2.2785155) with tilt (8.3319421e-17 -2.2598594e-05 -1.0207191e-16) triclinic box = (-2.671001 -1.542101 -2.2785155) to (2.671001 1.542101 2.2785155) with tilt (8.3319421e-17 -2.2598594e-05 -1.0209748e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30582834 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001172345 estimated relative force accuracy = 3.5304822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.090188002 -3.2399663 7456.7936 7458.0625 23316.776 9.8783041e-12 -0.01046775 1.6087176e-10 -74.715399 7359.2831 7360.5354 23011.869 9.7491281e-12 -0.010330866 1.5876809e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6716699 -1.542101 -2.2785155) to (2.6716699 1.542101 2.2785155) with tilt (8.3319421e-17 -2.2598594e-05 -1.0209748e-16) triclinic box = (-2.6716699 -1.5424872 -2.2785155) to (2.6716699 1.5424872 2.2785155) with tilt (8.3319421e-17 -2.2598594e-05 -1.0209748e-16) triclinic box = (-2.6716699 -1.5424872 -2.2790862) to (2.6716699 1.5424872 2.2790862) with tilt (8.3319421e-17 -2.2598594e-05 -1.0209748e-16) triclinic box = (-2.6716699 -1.5424872 -2.2790862) to (2.6716699 1.5424872 2.2790862) with tilt (8.3340287e-17 -2.2598594e-05 -1.0209748e-16) triclinic box = (-2.6716699 -1.5424872 -2.2790862) to (2.6716699 1.5424872 2.2790862) with tilt (8.3340287e-17 -2.2604254e-05 -1.0209748e-16) triclinic box = (-2.6716699 -1.5424872 -2.2790862) to (2.6716699 1.5424872 2.2790862) with tilt (8.3340287e-17 -2.2604254e-05 -1.0212305e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581616 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011729733 estimated relative force accuracy = 3.5323743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.077176783 -3.2400058 6461.809 6463.1353 21119.726 3.067862e-10 -0.0058968222 2.7762202e-10 -74.716308 6377.3096 6378.6186 20843.549 3.0277444e-10 -0.005819711 2.7399163e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6723388 -1.5424872 -2.2790862) to (2.6723388 1.5424872 2.2790862) with tilt (8.3340287e-17 -2.2604254e-05 -1.0212305e-16) triclinic box = (-2.6723388 -1.5428734 -2.2790862) to (2.6723388 1.5428734 2.2790862) with tilt (8.3340287e-17 -2.2604254e-05 -1.0212305e-16) triclinic box = (-2.6723388 -1.5428734 -2.2796568) to (2.6723388 1.5428734 2.2796568) with tilt (8.3340287e-17 -2.2604254e-05 -1.0212305e-16) triclinic box = (-2.6723388 -1.5428734 -2.2796568) to (2.6723388 1.5428734 2.2796568) with tilt (8.3361153e-17 -2.2604254e-05 -1.0212305e-16) triclinic box = (-2.6723388 -1.5428734 -2.2796568) to (2.6723388 1.5428734 2.2796568) with tilt (8.3361153e-17 -2.2609913e-05 -1.0212305e-16) triclinic box = (-2.6723388 -1.5428734 -2.2796568) to (2.6723388 1.5428734 2.2796568) with tilt (8.3361153e-17 -2.2609913e-05 -1.0214862e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580398 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011736022 estimated relative force accuracy = 3.5342681e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.064165891 -3.2400417 5470.6767 5471.9744 18925.535 3.6986287e-11 -0.021014048 4.3102772e-10 -74.717136 5399.1381 5400.4188 18678.051 3.6502627e-11 -0.020739253 4.2539128e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6730078 -1.5428734 -2.2796568) to (2.6730078 1.5428734 2.2796568) with tilt (8.3361153e-17 -2.2609913e-05 -1.0214862e-16) triclinic box = (-2.6730078 -1.5432596 -2.2796568) to (2.6730078 1.5432596 2.2796568) with tilt (8.3361153e-17 -2.2609913e-05 -1.0214862e-16) triclinic box = (-2.6730078 -1.5432596 -2.2802274) to (2.6730078 1.5432596 2.2802274) with tilt (8.3361153e-17 -2.2609913e-05 -1.0214862e-16) triclinic box = (-2.6730078 -1.5432596 -2.2802274) to (2.6730078 1.5432596 2.2802274) with tilt (8.338202e-17 -2.2609913e-05 -1.0214862e-16) triclinic box = (-2.6730078 -1.5432596 -2.2802274) to (2.6730078 1.5432596 2.2802274) with tilt (8.338202e-17 -2.2615573e-05 -1.0214862e-16) triclinic box = (-2.6730078 -1.5432596 -2.2802274) to (2.6730078 1.5432596 2.2802274) with tilt (8.338202e-17 -2.2615573e-05 -1.0217419e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579181 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011742317 estimated relative force accuracy = 3.5361638e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.051154729 -3.240075 4484.0868 4485.3872 16737.138 3.0561453e-11 -0.030289567 2.831825e-10 -74.717905 4425.4496 4426.733 16518.271 3.0161809e-11 -0.029893478 2.794794e-10 Loop time of 8.21e-07 on 1 procs for 0 steps with 10 atoms 121.8% 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 | | 8.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6736767 -1.5432596 -2.2802274) to (2.6736767 1.5432596 2.2802274) with tilt (8.338202e-17 -2.2615573e-05 -1.0217419e-16) triclinic box = (-2.6736767 -1.5436458 -2.2802274) to (2.6736767 1.5436458 2.2802274) with tilt (8.338202e-17 -2.2615573e-05 -1.0217419e-16) triclinic box = (-2.6736767 -1.5436458 -2.280798) to (2.6736767 1.5436458 2.280798) with tilt (8.338202e-17 -2.2615573e-05 -1.0217419e-16) triclinic box = (-2.6736767 -1.5436458 -2.280798) to (2.6736767 1.5436458 2.280798) with tilt (8.3402886e-17 -2.2615573e-05 -1.0217419e-16) triclinic box = (-2.6736767 -1.5436458 -2.280798) to (2.6736767 1.5436458 2.280798) with tilt (8.3402886e-17 -2.2621232e-05 -1.0217419e-16) triclinic box = (-2.6736767 -1.5436458 -2.280798) to (2.6736767 1.5436458 2.280798) with tilt (8.3402886e-17 -2.2621232e-05 -1.0219976e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30577964 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011748617 estimated relative force accuracy = 3.5380612e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.038143684 -3.2401055 3502.318 3503.5594 14555.176 -1.339738e-10 -0.027452754 -6.5962752e-10 -74.718608 3456.5191 3457.7443 14364.842 -1.3222186e-10 -0.027093761 -6.5100174e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6743456 -1.5436458 -2.280798) to (2.6743456 1.5436458 2.280798) with tilt (8.3402886e-17 -2.2621232e-05 -1.0219976e-16) triclinic box = (-2.6743456 -1.544032 -2.280798) to (2.6743456 1.544032 2.280798) with tilt (8.3402886e-17 -2.2621232e-05 -1.0219976e-16) triclinic box = (-2.6743456 -1.544032 -2.2813687) to (2.6743456 1.544032 2.2813687) with tilt (8.3402886e-17 -2.2621232e-05 -1.0219976e-16) triclinic box = (-2.6743456 -1.544032 -2.2813687) to (2.6743456 1.544032 2.2813687) with tilt (8.3423753e-17 -2.2621232e-05 -1.0219976e-16) triclinic box = (-2.6743456 -1.544032 -2.2813687) to (2.6743456 1.544032 2.2813687) with tilt (8.3423753e-17 -2.2626892e-05 -1.0219976e-16) triclinic box = (-2.6743456 -1.544032 -2.2813687) to (2.6743456 1.544032 2.2813687) with tilt (8.3423753e-17 -2.2626892e-05 -1.0222533e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30576747 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011754924 estimated relative force accuracy = 3.5399604e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.025134271 -3.2401245 2527.0751 2528.3398 12379.802 2.0039924e-11 -0.037579421 -2.3695789e-10 -74.719047 2494.0292 2495.2774 12217.915 1.9777867e-11 -0.037088005 -2.3385925e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6750145 -1.544032 -2.2813687) to (2.6750145 1.544032 2.2813687) with tilt (8.3423753e-17 -2.2626892e-05 -1.0222533e-16) triclinic box = (-2.6750145 -1.5444182 -2.2813687) to (2.6750145 1.5444182 2.2813687) with tilt (8.3423753e-17 -2.2626892e-05 -1.0222533e-16) triclinic box = (-2.6750145 -1.5444182 -2.2819393) to (2.6750145 1.5444182 2.2819393) with tilt (8.3423753e-17 -2.2626892e-05 -1.0222533e-16) triclinic box = (-2.6750145 -1.5444182 -2.2819393) to (2.6750145 1.5444182 2.2819393) with tilt (8.3444619e-17 -2.2626892e-05 -1.0222533e-16) triclinic box = (-2.6750145 -1.5444182 -2.2819393) to (2.6750145 1.5444182 2.2819393) with tilt (8.3444619e-17 -2.2632552e-05 -1.0222533e-16) triclinic box = (-2.6750145 -1.5444182 -2.2819393) to (2.6750145 1.5444182 2.2819393) with tilt (8.3444619e-17 -2.2632552e-05 -1.022509e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3013663 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016013076 estimated relative force accuracy = 4.8222902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 368 0.012125283 -3.2401441 1555.0224 1556.2801 10209.176 -1.007327e-10 -0.0292693 2.254523e-10 -74.719498 1534.6878 1535.9291 10075.674 -9.9415445e-11 -0.028886553 2.2250412e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6756834 -1.5444182 -2.2819393) to (2.6756834 1.5444182 2.2819393) with tilt (8.3444619e-17 -2.2632552e-05 -1.022509e-16) triclinic box = (-2.6756834 -1.5448044 -2.2819393) to (2.6756834 1.5448044 2.2819393) with tilt (8.3444619e-17 -2.2632552e-05 -1.022509e-16) triclinic box = (-2.6756834 -1.5448044 -2.2825099) to (2.6756834 1.5448044 2.2825099) with tilt (8.3444619e-17 -2.2632552e-05 -1.022509e-16) triclinic box = (-2.6756834 -1.5448044 -2.2825099) to (2.6756834 1.5448044 2.2825099) with tilt (8.3465485e-17 -2.2632552e-05 -1.022509e-16) triclinic box = (-2.6756834 -1.5448044 -2.2825099) to (2.6756834 1.5448044 2.2825099) with tilt (8.3465485e-17 -2.2638211e-05 -1.022509e-16) triclinic box = (-2.6756834 -1.5448044 -2.2825099) to (2.6756834 1.5448044 2.2825099) with tilt (8.3465485e-17 -2.2638211e-05 -1.0227647e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574313 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011767555 estimated relative force accuracy = 3.5437642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.0036797379 -3.2401592 590.0076 591.27315 8046.6892 -1.3786117e-10 -0.041225404 -2.6953112e-10 -74.719847 582.29223 583.54123 7941.4648 -1.360584e-10 -0.04068631 -2.6600653e-10 Loop time of 1.032e-06 on 1 procs for 0 steps with 10 atoms 193.8% 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 | | 1.032e-06 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6763524 -1.5448044 -2.2825099) to (2.6763524 1.5448044 2.2825099) with tilt (8.3465485e-17 -2.2638211e-05 -1.0227647e-16) triclinic box = (-2.6763524 -1.5451906 -2.2825099) to (2.6763524 1.5451906 2.2825099) with tilt (8.3465485e-17 -2.2638211e-05 -1.0227647e-16) triclinic box = (-2.6763524 -1.5451906 -2.2830805) to (2.6763524 1.5451906 2.2830805) with tilt (8.3465485e-17 -2.2638211e-05 -1.0227647e-16) triclinic box = (-2.6763524 -1.5451906 -2.2830805) to (2.6763524 1.5451906 2.2830805) with tilt (8.3486352e-17 -2.2638211e-05 -1.0227647e-16) triclinic box = (-2.6763524 -1.5451906 -2.2830805) to (2.6763524 1.5451906 2.2830805) with tilt (8.3486352e-17 -2.2643871e-05 -1.0227647e-16) triclinic box = (-2.6763524 -1.5451906 -2.2830805) to (2.6763524 1.5451906 2.2830805) with tilt (8.3486352e-17 -2.2643871e-05 -1.0230204e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573097 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011773879 estimated relative force accuracy = 3.5456688e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.013900225 -3.2401656 -370.4601 -369.17699 5889.3055 -1.6050722e-10 -0.044235852 7.080323e-11 -74.719995 -365.61569 -364.34936 5812.2926 -1.5840831e-10 -0.043657392 6.9877355e-11 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6770213 -1.5451906 -2.2830805) to (2.6770213 1.5451906 2.2830805) with tilt (8.3486352e-17 -2.2643871e-05 -1.0230204e-16) triclinic box = (-2.6770213 -1.5455768 -2.2830805) to (2.6770213 1.5455768 2.2830805) with tilt (8.3486352e-17 -2.2643871e-05 -1.0230204e-16) triclinic box = (-2.6770213 -1.5455768 -2.2836512) to (2.6770213 1.5455768 2.2836512) with tilt (8.3486352e-17 -2.2643871e-05 -1.0230204e-16) triclinic box = (-2.6770213 -1.5455768 -2.2836512) to (2.6770213 1.5455768 2.2836512) with tilt (8.3507218e-17 -2.2643871e-05 -1.0230204e-16) triclinic box = (-2.6770213 -1.5455768 -2.2836512) to (2.6770213 1.5455768 2.2836512) with tilt (8.3507218e-17 -2.264953e-05 -1.0230204e-16) triclinic box = (-2.6770213 -1.5455768 -2.2836512) to (2.6770213 1.5455768 2.2836512) with tilt (8.3507218e-17 -2.264953e-05 -1.023276e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571881 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001178021 estimated relative force accuracy = 3.5475751e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.02690765 -3.240167 -1325.8516 -1324.5965 3738.3181 -3.1710151e-10 -0.038370715 1.7132691e-10 -74.720027 -1308.5138 -1307.2751 3689.4331 -3.1295486e-10 -0.037868951 1.6908651e-10 Loop time of 7.22e-07 on 1 procs for 0 steps with 10 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6776902 -1.5455768 -2.2836512) to (2.6776902 1.5455768 2.2836512) with tilt (8.3507218e-17 -2.264953e-05 -1.023276e-16) triclinic box = (-2.6776902 -1.545963 -2.2836512) to (2.6776902 1.545963 2.2836512) with tilt (8.3507218e-17 -2.264953e-05 -1.023276e-16) triclinic box = (-2.6776902 -1.545963 -2.2842218) to (2.6776902 1.545963 2.2842218) with tilt (8.3507218e-17 -2.264953e-05 -1.023276e-16) triclinic box = (-2.6776902 -1.545963 -2.2842218) to (2.6776902 1.545963 2.2842218) with tilt (8.3528084e-17 -2.264953e-05 -1.023276e-16) triclinic box = (-2.6776902 -1.545963 -2.2842218) to (2.6776902 1.545963 2.2842218) with tilt (8.3528084e-17 -2.265519e-05 -1.023276e-16) triclinic box = (-2.6776902 -1.545963 -2.2842218) to (2.6776902 1.545963 2.2842218) with tilt (8.3528084e-17 -2.265519e-05 -1.0235317e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30570664 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011786546 estimated relative force accuracy = 3.5494833e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.039916344 -3.2401685 -2276.9229 -2275.7114 1592.9149 -5.9347379e-11 -0.051895526 -2.2891084e-10 -74.720062 -2247.1481 -2245.9525 1572.0848 -5.857131e-11 -0.051216902 -2.2591743e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7410 ave 7410 max 7410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7410 Ave neighs/atom = 741 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6783591 -1.545963 -2.2842218) to (2.6783591 1.545963 2.2842218) with tilt (8.3528084e-17 -2.265519e-05 -1.0235317e-16) triclinic box = (-2.6783591 -1.5463492 -2.2842218) to (2.6783591 1.5463492 2.2842218) with tilt (8.3528084e-17 -2.265519e-05 -1.0235317e-16) triclinic box = (-2.6783591 -1.5463492 -2.2847924) to (2.6783591 1.5463492 2.2847924) with tilt (8.3528084e-17 -2.265519e-05 -1.0235317e-16) triclinic box = (-2.6783591 -1.5463492 -2.2847924) to (2.6783591 1.5463492 2.2847924) with tilt (8.3548951e-17 -2.265519e-05 -1.0235317e-16) triclinic box = (-2.6783591 -1.5463492 -2.2847924) to (2.6783591 1.5463492 2.2847924) with tilt (8.3548951e-17 -2.2660849e-05 -1.0235317e-16) triclinic box = (-2.6783591 -1.5463492 -2.2847924) to (2.6783591 1.5463492 2.2847924) with tilt (8.3548951e-17 -2.2660849e-05 -1.0237874e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569449 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011792888 estimated relative force accuracy = 3.5513932e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.052924049 -3.2401627 -3222.4983 -3221.2827 -546.64175 -3.5889916e-11 -0.064128183 -1.7974296e-10 -74.719927 -3180.3585 -3179.1589 -539.49346 -3.5420594e-11 -0.063289596 -1.7739251e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7404 ave 7404 max 7404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7404 Ave neighs/atom = 740.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.679028 -1.5463492 -2.2847924) to (2.679028 1.5463492 2.2847924) with tilt (8.3548951e-17 -2.2660849e-05 -1.0237874e-16) triclinic box = (-2.679028 -1.5467354 -2.2847924) to (2.679028 1.5467354 2.2847924) with tilt (8.3548951e-17 -2.2660849e-05 -1.0237874e-16) triclinic box = (-2.679028 -1.5467354 -2.2853631) to (2.679028 1.5467354 2.2853631) with tilt (8.3548951e-17 -2.2660849e-05 -1.0237874e-16) triclinic box = (-2.679028 -1.5467354 -2.2853631) to (2.679028 1.5467354 2.2853631) with tilt (8.3569817e-17 -2.2660849e-05 -1.0237874e-16) triclinic box = (-2.679028 -1.5467354 -2.2853631) to (2.679028 1.5467354 2.2853631) with tilt (8.3569817e-17 -2.2666509e-05 -1.0237874e-16) triclinic box = (-2.679028 -1.5467354 -2.2853631) to (2.679028 1.5467354 2.2853631) with tilt (8.3569817e-17 -2.2666509e-05 -1.0240431e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568233 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011799236 estimated relative force accuracy = 3.553305e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.065931859 -3.2401363 -4157.2788 -4156.0565 -2674.5711 1.6838128e-10 -0.061307838 1.784248e-10 -74.719319 -4102.9152 -4101.7089 -2639.5965 1.661794e-10 -0.060506132 1.7609159e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7404 ave 7404 max 7404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7404 Ave neighs/atom = 740.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.679697 -1.5467354 -2.2853631) to (2.679697 1.5467354 2.2853631) with tilt (8.3569817e-17 -2.2666509e-05 -1.0240431e-16) triclinic box = (-2.679697 -1.5471216 -2.2853631) to (2.679697 1.5471216 2.2853631) with tilt (8.3569817e-17 -2.2666509e-05 -1.0240431e-16) triclinic box = (-2.679697 -1.5471216 -2.2859337) to (2.679697 1.5471216 2.2859337) with tilt (8.3569817e-17 -2.2666509e-05 -1.0240431e-16) triclinic box = (-2.679697 -1.5471216 -2.2859337) to (2.679697 1.5471216 2.2859337) with tilt (8.3590684e-17 -2.2666509e-05 -1.0240431e-16) triclinic box = (-2.679697 -1.5471216 -2.2859337) to (2.679697 1.5471216 2.2859337) with tilt (8.3590684e-17 -2.2672168e-05 -1.0240431e-16) triclinic box = (-2.679697 -1.5471216 -2.2859337) to (2.679697 1.5471216 2.2859337) with tilt (8.3590684e-17 -2.2672168e-05 -1.0242988e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567017 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001180559 estimated relative force accuracy = 3.5552185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.078938599 -3.2401208 -5093.2066 -5092.0099 -4801.7893 -4.9984137e-11 -0.060221816 2.2322098e-10 -74.718961 -5026.6041 -5025.4231 -4738.9976 -4.9330508e-11 -0.059434311 2.2030198e-10 Loop time of 8.01e-07 on 1 procs for 0 steps with 10 atoms 249.7% 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 | | 8.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6803659 -1.5471216 -2.2859337) to (2.6803659 1.5471216 2.2859337) with tilt (8.3590684e-17 -2.2672168e-05 -1.0242988e-16) triclinic box = (-2.6803659 -1.5475078 -2.2859337) to (2.6803659 1.5475078 2.2859337) with tilt (8.3590684e-17 -2.2672168e-05 -1.0242988e-16) triclinic box = (-2.6803659 -1.5475078 -2.2865043) to (2.6803659 1.5475078 2.2865043) with tilt (8.3590684e-17 -2.2672168e-05 -1.0242988e-16) triclinic box = (-2.6803659 -1.5475078 -2.2865043) to (2.6803659 1.5475078 2.2865043) with tilt (8.361155e-17 -2.2672168e-05 -1.0242988e-16) triclinic box = (-2.6803659 -1.5475078 -2.2865043) to (2.6803659 1.5475078 2.2865043) with tilt (8.361155e-17 -2.2677828e-05 -1.0242988e-16) triclinic box = (-2.6803659 -1.5475078 -2.2865043) to (2.6803659 1.5475078 2.2865043) with tilt (8.361155e-17 -2.2677828e-05 -1.0245545e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30565802 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001181195 estimated relative force accuracy = 3.5571338e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.091944822 -3.2401027 -6024.3223 -6023.1491 -6923.2787 3.2111277e-11 -0.067992436 -9.3345979e-11 -74.718544 -5945.5438 -5944.386 -6832.7449 3.1691366e-11 -0.067103317 -9.2125318e-11 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 302.6% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6810348 -1.5475078 -2.2865043) to (2.6810348 1.5475078 2.2865043) with tilt (8.361155e-17 -2.2677828e-05 -1.0245545e-16) triclinic box = (-2.6810348 -1.547894 -2.2865043) to (2.6810348 1.547894 2.2865043) with tilt (8.361155e-17 -2.2677828e-05 -1.0245545e-16) triclinic box = (-2.6810348 -1.547894 -2.2870749) to (2.6810348 1.547894 2.2870749) with tilt (8.361155e-17 -2.2677828e-05 -1.0245545e-16) triclinic box = (-2.6810348 -1.547894 -2.2870749) to (2.6810348 1.547894 2.2870749) with tilt (8.3632416e-17 -2.2677828e-05 -1.0245545e-16) triclinic box = (-2.6810348 -1.547894 -2.2870749) to (2.6810348 1.547894 2.2870749) with tilt (8.3632416e-17 -2.2683488e-05 -1.0245545e-16) triclinic box = (-2.6810348 -1.547894 -2.2870749) to (2.6810348 1.547894 2.2870749) with tilt (8.3632416e-17 -2.2683488e-05 -1.0248102e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30564586 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011818316 estimated relative force accuracy = 3.5590508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.10495135 -3.2400764 -6950.0578 -6948.8931 -9038.7492 -9.264836e-11 -0.089680088 1.5575228e-10 -74.717938 -6859.1737 -6858.0243 -8920.5519 -9.1436822e-11 -0.088507365 1.5371555e-10 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6817037 -1.547894 -2.2870749) to (2.6817037 1.547894 2.2870749) with tilt (8.3632416e-17 -2.2683488e-05 -1.0248102e-16) triclinic box = (-2.6817037 -1.5482802 -2.2870749) to (2.6817037 1.5482802 2.2870749) with tilt (8.3632416e-17 -2.2683488e-05 -1.0248102e-16) triclinic box = (-2.6817037 -1.5482802 -2.2876456) to (2.6817037 1.5482802 2.2876456) with tilt (8.3632416e-17 -2.2683488e-05 -1.0248102e-16) triclinic box = (-2.6817037 -1.5482802 -2.2876456) to (2.6817037 1.5482802 2.2876456) with tilt (8.3653283e-17 -2.2683488e-05 -1.0248102e-16) triclinic box = (-2.6817037 -1.5482802 -2.2876456) to (2.6817037 1.5482802 2.2876456) with tilt (8.3653283e-17 -2.2689147e-05 -1.0248102e-16) triclinic box = (-2.6817037 -1.5482802 -2.2876456) to (2.6817037 1.5482802 2.2876456) with tilt (8.3653283e-17 -2.2689147e-05 -1.0250659e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563371 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011824688 estimated relative force accuracy = 3.5609697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.11795791 -3.2400441 -7870.7428 -7869.5614 -11148.034 1.7611933e-10 -0.083637291 1.8730643e-10 -74.717191 -7767.8192 -7766.6533 -11002.254 1.7381627e-10 -0.082543588 1.8485707e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6823726 -1.5482802 -2.2876456) to (2.6823726 1.5482802 2.2876456) with tilt (8.3653283e-17 -2.2689147e-05 -1.0250659e-16) triclinic box = (-2.6823726 -1.5486664 -2.2876456) to (2.6823726 1.5486664 2.2876456) with tilt (8.3653283e-17 -2.2689147e-05 -1.0250659e-16) triclinic box = (-2.6823726 -1.5486664 -2.2882162) to (2.6823726 1.5486664 2.2882162) with tilt (8.3653283e-17 -2.2689147e-05 -1.0250659e-16) triclinic box = (-2.6823726 -1.5486664 -2.2882162) to (2.6823726 1.5486664 2.2882162) with tilt (8.3674149e-17 -2.2689147e-05 -1.0250659e-16) triclinic box = (-2.6823726 -1.5486664 -2.2882162) to (2.6823726 1.5486664 2.2882162) with tilt (8.3674149e-17 -2.2694807e-05 -1.0250659e-16) triclinic box = (-2.6823726 -1.5486664 -2.2882162) to (2.6823726 1.5486664 2.2882162) with tilt (8.3674149e-17 -2.2694807e-05 -1.0253216e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30562156 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011831066 estimated relative force accuracy = 3.5628903e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.13096271 -3.2400151 -8788.1042 -8786.9362 -13252.124 5.9588749e-11 -0.094016988 -5.0748547e-10 -74.716523 -8673.1845 -8672.0318 -13078.83 5.8809523e-11 -0.092787553 -5.0084922e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6830416 -1.5486664 -2.2882162) to (2.6830416 1.5486664 2.2882162) with tilt (8.3674149e-17 -2.2694807e-05 -1.0253216e-16) triclinic box = (-2.6830416 -1.5490526 -2.2882162) to (2.6830416 1.5490526 2.2882162) with tilt (8.3674149e-17 -2.2694807e-05 -1.0253216e-16) triclinic box = (-2.6830416 -1.5490526 -2.2887868) to (2.6830416 1.5490526 2.2887868) with tilt (8.3674149e-17 -2.2694807e-05 -1.0253216e-16) triclinic box = (-2.6830416 -1.5490526 -2.2887868) to (2.6830416 1.5490526 2.2887868) with tilt (8.3695015e-17 -2.2694807e-05 -1.0253216e-16) triclinic box = (-2.6830416 -1.5490526 -2.2887868) to (2.6830416 1.5490526 2.2887868) with tilt (8.3695015e-17 -2.2700466e-05 -1.0253216e-16) triclinic box = (-2.6830416 -1.5490526 -2.2887868) to (2.6830416 1.5490526 2.2887868) with tilt (8.3695015e-17 -2.2700466e-05 -1.0255773e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30560941 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011837449 estimated relative force accuracy = 3.5648127e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.14396686 -3.2399737 -9698.7492 -9697.5399 -15349.244 -7.976563e-11 -0.08939734 -3.3980819e-10 -74.715569 -9571.9212 -9570.7278 -15148.526 -7.8722556e-11 -0.088228315 -3.3536461e-10 Loop time of 7.71e-07 on 1 procs for 0 steps with 10 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6837105 -1.5490526 -2.2887868) to (2.6837105 1.5490526 2.2887868) with tilt (8.3695015e-17 -2.2700466e-05 -1.0255773e-16) triclinic box = (-2.6837105 -1.5494388 -2.2887868) to (2.6837105 1.5494388 2.2887868) with tilt (8.3695015e-17 -2.2700466e-05 -1.0255773e-16) triclinic box = (-2.6837105 -1.5494388 -2.2893574) to (2.6837105 1.5494388 2.2893574) with tilt (8.3695015e-17 -2.2700466e-05 -1.0255773e-16) triclinic box = (-2.6837105 -1.5494388 -2.2893574) to (2.6837105 1.5494388 2.2893574) with tilt (8.3715882e-17 -2.2700466e-05 -1.0255773e-16) triclinic box = (-2.6837105 -1.5494388 -2.2893574) to (2.6837105 1.5494388 2.2893574) with tilt (8.3715882e-17 -2.2706126e-05 -1.0255773e-16) triclinic box = (-2.6837105 -1.5494388 -2.2893574) to (2.6837105 1.5494388 2.2893574) with tilt (8.3715882e-17 -2.2706126e-05 -1.025833e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30559727 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011843839 estimated relative force accuracy = 3.5667369e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.15697236 -3.2399302 -10605.417 -10604.209 -17441.565 1.8180307e-10 -0.097521728 4.2383693e-10 -74.714566 -10466.733 -10465.54 -17213.486 1.7942568e-10 -0.096246463 4.1829453e-10 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6843794 -1.5494388 -2.2893574) to (2.6843794 1.5494388 2.2893574) with tilt (8.3715882e-17 -2.2706126e-05 -1.025833e-16) triclinic box = (-2.6843794 -1.5498251 -2.2893574) to (2.6843794 1.5498251 2.2893574) with tilt (8.3715882e-17 -2.2706126e-05 -1.025833e-16) triclinic box = (-2.6843794 -1.5498251 -2.2899281) to (2.6843794 1.5498251 2.2899281) with tilt (8.3715882e-17 -2.2706126e-05 -1.025833e-16) triclinic box = (-2.6843794 -1.5498251 -2.2899281) to (2.6843794 1.5498251 2.2899281) with tilt (8.3736748e-17 -2.2706126e-05 -1.025833e-16) triclinic box = (-2.6843794 -1.5498251 -2.2899281) to (2.6843794 1.5498251 2.2899281) with tilt (8.3736748e-17 -2.2711785e-05 -1.025833e-16) triclinic box = (-2.6843794 -1.5498251 -2.2899281) to (2.6843794 1.5498251 2.2899281) with tilt (8.3736748e-17 -2.2711785e-05 -1.0260886e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30558512 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011850234 estimated relative force accuracy = 3.5686629e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.16997657 -3.239883 -11507.656 -11506.482 -19527.672 -6.7853936e-11 -0.097224577 2.8913374e-10 -74.713477 -11357.174 -11356.015 -19272.314 -6.6966628e-11 -0.095953197 2.8535281e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6850483 -1.5498251 -2.2899281) to (2.6850483 1.5498251 2.2899281) with tilt (8.3736748e-17 -2.2711785e-05 -1.0260886e-16) triclinic box = (-2.6850483 -1.5502113 -2.2899281) to (2.6850483 1.5502113 2.2899281) with tilt (8.3736748e-17 -2.2711785e-05 -1.0260886e-16) triclinic box = (-2.6850483 -1.5502113 -2.2904987) to (2.6850483 1.5502113 2.2904987) with tilt (8.3736748e-17 -2.2711785e-05 -1.0260886e-16) triclinic box = (-2.6850483 -1.5502113 -2.2904987) to (2.6850483 1.5502113 2.2904987) with tilt (8.3757615e-17 -2.2711785e-05 -1.0260886e-16) triclinic box = (-2.6850483 -1.5502113 -2.2904987) to (2.6850483 1.5502113 2.2904987) with tilt (8.3757615e-17 -2.2717445e-05 -1.0260886e-16) triclinic box = (-2.6850483 -1.5502113 -2.2904987) to (2.6850483 1.5502113 2.2904987) with tilt (8.3757615e-17 -2.2717445e-05 -1.0263443e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557298 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011856636 estimated relative force accuracy = 3.5705907e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.18298039 -3.2398308 -12404.76 -12403.547 -21608.379 -1.1671353e-11 -0.10109649 8.0107828e-11 -74.712273 -12242.546 -12241.349 -21325.812 -1.151873e-11 -0.099774475 7.9060279e-11 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6857172 -1.5502113 -2.2904987) to (2.6857172 1.5502113 2.2904987) with tilt (8.3757615e-17 -2.2717445e-05 -1.0263443e-16) triclinic box = (-2.6857172 -1.5505975 -2.2904987) to (2.6857172 1.5505975 2.2904987) with tilt (8.3757615e-17 -2.2717445e-05 -1.0263443e-16) triclinic box = (-2.6857172 -1.5505975 -2.2910693) to (2.6857172 1.5505975 2.2910693) with tilt (8.3757615e-17 -2.2717445e-05 -1.0263443e-16) triclinic box = (-2.6857172 -1.5505975 -2.2910693) to (2.6857172 1.5505975 2.2910693) with tilt (8.3778481e-17 -2.2717445e-05 -1.0263443e-16) triclinic box = (-2.6857172 -1.5505975 -2.2910693) to (2.6857172 1.5505975 2.2910693) with tilt (8.3778481e-17 -2.2723104e-05 -1.0263443e-16) triclinic box = (-2.6857172 -1.5505975 -2.2910693) to (2.6857172 1.5505975 2.2910693) with tilt (8.3778481e-17 -2.2723104e-05 -1.0266e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556084 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011863043 estimated relative force accuracy = 3.5725202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.19598438 -3.239772 -13296.793 -13295.618 -23683.159 -1.0193197e-10 -0.11909349 -2.8078408e-10 -74.710917 -13122.914 -13121.755 -23373.46 -1.0059904e-10 -0.11753613 -2.7711234e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6863862 -1.5505975 -2.2910693) to (2.6863862 1.5505975 2.2910693) with tilt (8.3778481e-17 -2.2723104e-05 -1.0266e-16) triclinic box = (-2.6863862 -1.5509837 -2.2910693) to (2.6863862 1.5509837 2.2910693) with tilt (8.3778481e-17 -2.2723104e-05 -1.0266e-16) triclinic box = (-2.6863862 -1.5509837 -2.29164) to (2.6863862 1.5509837 2.29164) with tilt (8.3778481e-17 -2.2723104e-05 -1.0266e-16) triclinic box = (-2.6863862 -1.5509837 -2.29164) to (2.6863862 1.5509837 2.29164) with tilt (8.3799347e-17 -2.2723104e-05 -1.0266e-16) triclinic box = (-2.6863862 -1.5509837 -2.29164) to (2.6863862 1.5509837 2.29164) with tilt (8.3799347e-17 -2.2728764e-05 -1.0266e-16) triclinic box = (-2.6863862 -1.5509837 -2.29164) to (2.6863862 1.5509837 2.29164) with tilt (8.3799347e-17 -2.2728764e-05 -1.0268557e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3055487 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011869456 estimated relative force accuracy = 3.5744515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.20898787 -3.2397093 -14184.535 -14183.355 -25752.057 -2.1020059e-10 -0.11963811 2.7446368e-10 -74.709472 -13999.047 -13997.883 -25415.304 -2.0745185e-10 -0.11807364 2.7087459e-10 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6870551 -1.5509837 -2.29164) to (2.6870551 1.5509837 2.29164) with tilt (8.3799347e-17 -2.2728764e-05 -1.0268557e-16) triclinic box = (-2.6870551 -1.5513699 -2.29164) to (2.6870551 1.5513699 2.29164) with tilt (8.3799347e-17 -2.2728764e-05 -1.0268557e-16) triclinic box = (-2.6870551 -1.5513699 -2.2922106) to (2.6870551 1.5513699 2.2922106) with tilt (8.3799347e-17 -2.2728764e-05 -1.0268557e-16) triclinic box = (-2.6870551 -1.5513699 -2.2922106) to (2.6870551 1.5513699 2.2922106) with tilt (8.3820214e-17 -2.2728764e-05 -1.0268557e-16) triclinic box = (-2.6870551 -1.5513699 -2.2922106) to (2.6870551 1.5513699 2.2922106) with tilt (8.3820214e-17 -2.2734423e-05 -1.0268557e-16) triclinic box = (-2.6870551 -1.5513699 -2.2922106) to (2.6870551 1.5513699 2.2922106) with tilt (8.3820214e-17 -2.2734423e-05 -1.0271114e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30553656 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011875875 estimated relative force accuracy = 3.5763846e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.22199099 -3.2396443 -15067.658 -15066.524 -27815.384 6.7234835e-11 -0.11696316 3.8133875e-11 -74.707973 -14870.623 -14869.503 -27451.65 6.6355623e-11 -0.11543366 3.7635208e-11 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.687724 -1.5513699 -2.2922106) to (2.687724 1.5513699 2.2922106) with tilt (8.3820214e-17 -2.2734423e-05 -1.0271114e-16) triclinic box = (-2.687724 -1.5517561 -2.2922106) to (2.687724 1.5517561 2.2922106) with tilt (8.3820214e-17 -2.2734423e-05 -1.0271114e-16) triclinic box = (-2.687724 -1.5517561 -2.2927812) to (2.687724 1.5517561 2.2927812) with tilt (8.3820214e-17 -2.2734423e-05 -1.0271114e-16) triclinic box = (-2.687724 -1.5517561 -2.2927812) to (2.687724 1.5517561 2.2927812) with tilt (8.384108e-17 -2.2734423e-05 -1.0271114e-16) triclinic box = (-2.687724 -1.5517561 -2.2927812) to (2.687724 1.5517561 2.2927812) with tilt (8.384108e-17 -2.2740083e-05 -1.0271114e-16) triclinic box = (-2.687724 -1.5517561 -2.2927812) to (2.687724 1.5517561 2.2927812) with tilt (8.384108e-17 -2.2740083e-05 -1.0273671e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30552443 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.000118823 estimated relative force accuracy = 3.5783195e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.23499365 -3.239573 -15945.891 -15944.73 -29873.418 5.7143518e-11 -0.13325621 1.4777287e-10 -74.706329 -15737.37 -15736.225 -29482.771 5.6396268e-11 -0.13151366 1.4584048e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6883929 -1.5517561 -2.2927812) to (2.6883929 1.5517561 2.2927812) with tilt (8.384108e-17 -2.2740083e-05 -1.0273671e-16) triclinic box = (-2.6883929 -1.5521423 -2.2927812) to (2.6883929 1.5521423 2.2927812) with tilt (8.384108e-17 -2.2740083e-05 -1.0273671e-16) triclinic box = (-2.6883929 -1.5521423 -2.2933518) to (2.6883929 1.5521423 2.2933518) with tilt (8.384108e-17 -2.2740083e-05 -1.0273671e-16) triclinic box = (-2.6883929 -1.5521423 -2.2933518) to (2.6883929 1.5521423 2.2933518) with tilt (8.3861946e-17 -2.2740083e-05 -1.0273671e-16) triclinic box = (-2.6883929 -1.5521423 -2.2933518) to (2.6883929 1.5521423 2.2933518) with tilt (8.3861946e-17 -2.2745743e-05 -1.0273671e-16) triclinic box = (-2.6883929 -1.5521423 -2.2933518) to (2.6883929 1.5521423 2.2933518) with tilt (8.3861946e-17 -2.2745743e-05 -1.0276228e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30114493 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016198926 estimated relative force accuracy = 4.8782585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 368 0.2479953 -3.2394834 -16813.251 -16812.101 -31925.109 -1.5630591e-10 -0.12422243 1.7119821e-11 -74.704262 -16593.388 -16592.253 -31507.633 -1.5426194e-10 -0.12259801 1.689595e-11 Loop time of 7.72e-07 on 1 procs for 0 steps with 10 atoms 129.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6890619 -1.5521423 -2.2933518) to (2.6890619 1.5521423 2.2933518) with tilt (8.3861946e-17 -2.2745743e-05 -1.0276228e-16) triclinic box = (-2.6890619 -1.5525285 -2.2933518) to (2.6890619 1.5525285 2.2933518) with tilt (8.3861946e-17 -2.2745743e-05 -1.0276228e-16) triclinic box = (-2.6890619 -1.5525285 -2.2939225) to (2.6890619 1.5525285 2.2939225) with tilt (8.3861946e-17 -2.2745743e-05 -1.0276228e-16) triclinic box = (-2.6890619 -1.5525285 -2.2939225) to (2.6890619 1.5525285 2.2939225) with tilt (8.3882813e-17 -2.2745743e-05 -1.0276228e-16) triclinic box = (-2.6890619 -1.5525285 -2.2939225) to (2.6890619 1.5525285 2.2939225) with tilt (8.3882813e-17 -2.2751402e-05 -1.0276228e-16) triclinic box = (-2.6890619 -1.5525285 -2.2939225) to (2.6890619 1.5525285 2.2939225) with tilt (8.3882813e-17 -2.2751402e-05 -1.0278785e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30550016 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011895168 estimated relative force accuracy = 3.5821946e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 368 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 368 0.26099787 -3.239403 -17680.855 -17679.697 -33970.721 5.6115025e-11 -0.13661966 1.1326765e-10 -74.702407 -17449.648 -17448.504 -33526.495 5.5381224e-11 -0.13483313 1.1178648e-10 Loop time of 8.91e-07 on 1 procs for 0 steps with 10 atoms 1010.1% 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 | | 8.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 357.88141515195235343 found at scale 1.0004999999999999449 at step number 2 Changing box ... triclinic box = (-2.6770213 -1.5525285 -2.2939225) to (2.6770213 1.5525285 2.2939225) with tilt (8.3882813e-17 -2.2751402e-05 -1.0278785e-16) triclinic box = (-2.6770213 -1.5455768 -2.2939225) to (2.6770213 1.5455768 2.2939225) with tilt (8.3882813e-17 -2.2751402e-05 -1.0278785e-16) triclinic box = (-2.6770213 -1.5455768 -2.2836512) to (2.6770213 1.5455768 2.2836512) with tilt (8.3882813e-17 -2.2751402e-05 -1.0278785e-16) triclinic box = (-2.6770213 -1.5455768 -2.2836512) to (2.6770213 1.5455768 2.2836512) with tilt (8.3507218e-17 -2.2751402e-05 -1.0278785e-16) triclinic box = (-2.6770213 -1.5455768 -2.2836512) to (2.6770213 1.5455768 2.2836512) with tilt (8.3507218e-17 -2.264953e-05 -1.0278785e-16) triclinic box = (-2.6770213 -1.5455768 -2.2836512) to (2.6770213 1.5455768 2.2836512) with tilt (8.3507218e-17 -2.264953e-05 -1.023276e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571881 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001178021 estimated relative force accuracy = 3.5475751e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 368 Per MPI rank memory allocation (min/avg/max) = 8.062 | 8.062 | 8.062 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 368 0 -3.240167 -1325.8516 -1324.5965 3738.3181 -6.8134175e-11 -0.038370712 6.1486569e-12 -74.720027 -1308.5138 -1307.2751 3689.4331 -6.7243203e-11 -0.037868949 6.0682525e-12 377 0 -3.2401796 -229.99273 -229.53966 114.73793 1.7241157e-10 -0.092788485 -8.5589568e-11 -74.720318 -226.98518 -226.53803 113.23753 1.7015699e-10 -0.091575115 -8.4470336e-11 Loop time of 0.013656 on 1 procs for 9 steps with 10 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.7200273146156 -74.7203178975062 -74.7203178975062 Force two-norm initial, final = 4.5303088 0.36825442 Force max component initial, final = 4.0454928 0.2502537 Final line search alpha, max atom move = 7.80458e-07 1.953125e-07 Iterations, force evaluations = 9 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0048502 | 0.0048502 | 0.0048502 | 0.0 | 35.52 Bond | 1.088e-05 | 1.088e-05 | 1.088e-05 | 0.0 | 0.08 Kspace | 0.0029128 | 0.0029128 | 0.0029128 | 0.0 | 21.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055165 | 0.00055165 | 0.00055165 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.513e-06 | 5.513e-06 | 5.513e-06 | 0.0 | 0.04 Other | | 0.005325 | | | 38.99 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 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) = 0.30571944 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011782486 estimated relative force accuracy = 3.5482605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 377 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) = 6.937 | 6.937 | 6.937 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 377 0.0602912 -3.2401796 -229.99263 -229.53952 94.758043 1.4966978e-10 -0.098894027 2.5357566e-10 -74.720318 -226.98508 -226.5379 93.518918 1.4771258e-10 -0.097600816 2.5025972e-10 397 0.0034341725 -3.2402008 341.0292 341.50534 6442.4825 1.1177062e-11 0.016667051 -3.9776129e-10 -74.720806 336.56965 337.03957 6358.2359 1.1030903e-11 0.016449101 -3.9255987e-10 Loop time of 0.00620804 on 1 procs for 20 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7203178954895 -74.7207977719507 -74.7208058253098 Force two-norm initial, final = 3.343485 0.21511501 Force max component initial, final = 1.3903481 0.079193899 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 20 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0034019 | 0.0034019 | 0.0034019 | 0.0 | 54.80 Bond | 7.728e-06 | 7.728e-06 | 7.728e-06 | 0.0 | 0.12 Kspace | 0.0022749 | 0.0022749 | 0.0022749 | 0.0 | 36.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044244 | 0.00044244 | 0.00044244 | 0.0 | 7.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.108e-05 | | | 1.31 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 7 =========================== Changing box ... triclinic box = (-2.6621003 -1.5446865 -2.2852035) to (2.6621003 1.5446865 2.2852035) with tilt (-3.2606858e-17 -2.3035639e-05 -2.0359477e-16) triclinic box = (-2.6621003 -1.5369631 -2.2852035) to (2.6621003 1.5369631 2.2852035) with tilt (-3.2606858e-17 -2.3035639e-05 -2.0359477e-16) triclinic box = (-2.6621003 -1.5369631 -2.2737774) to (2.6621003 1.5369631 2.2737774) with tilt (-3.2606858e-17 -2.3035639e-05 -2.0359477e-16) triclinic box = (-2.6621003 -1.5369631 -2.2737774) to (2.6621003 1.5369631 2.2737774) with tilt (-3.2443823e-17 -2.3035639e-05 -2.0359477e-16) triclinic box = (-2.6621003 -1.5369631 -2.2737774) to (2.6621003 1.5369631 2.2737774) with tilt (-3.2443823e-17 -2.2920461e-05 -2.0359477e-16) triclinic box = (-2.6621003 -1.5369631 -2.2737774) to (2.6621003 1.5369631 2.2737774) with tilt (-3.2443823e-17 -2.2920461e-05 -2.0257679e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30596315 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011656924 estimated relative force accuracy = 3.5104482e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.25682387 -3.2391127 20555.225 20555.785 50756.661 6.6463329e-11 0.098080956 8.5540772e-11 -74.695714 20286.43 20286.982 50092.93 6.5594205e-11 0.096798377 8.4422179e-11 Loop time of 7.62e-07 on 1 procs for 0 steps with 10 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6627691 -1.5369631 -2.2737774) to (2.6627691 1.5369631 2.2737774) with tilt (-3.2443823e-17 -2.2920461e-05 -2.0257679e-16) triclinic box = (-2.6627691 -1.5373492 -2.2737774) to (2.6627691 1.5373492 2.2737774) with tilt (-3.2443823e-17 -2.2920461e-05 -2.0257679e-16) triclinic box = (-2.6627691 -1.5373492 -2.2743488) to (2.6627691 1.5373492 2.2743488) with tilt (-3.2443823e-17 -2.2920461e-05 -2.0257679e-16) triclinic box = (-2.6627691 -1.5373492 -2.2743488) to (2.6627691 1.5373492 2.2743488) with tilt (-3.2451975e-17 -2.2920461e-05 -2.0257679e-16) triclinic box = (-2.6627691 -1.5373492 -2.2743488) to (2.6627691 1.5373492 2.2743488) with tilt (-3.2451975e-17 -2.292622e-05 -2.0257679e-16) triclinic box = (-2.6627691 -1.5373492 -2.2743488) to (2.6627691 1.5373492 2.2743488) with tilt (-3.2451975e-17 -2.292622e-05 -2.0262769e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30595095 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011663146 estimated relative force accuracy = 3.5123217e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.24380757 -3.2392205 19491.719 19492.304 48479.964 -3.2569583e-11 0.095169245 -9.8295019e-11 -74.6982 19236.831 19237.408 47846.005 -3.2143679e-11 0.093924743 -9.7009642e-11 Loop time of 7.62e-07 on 1 procs for 0 steps with 10 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.663438 -1.5373492 -2.2743488) to (2.663438 1.5373492 2.2743488) with tilt (-3.2451975e-17 -2.292622e-05 -2.0262769e-16) triclinic box = (-2.663438 -1.5377354 -2.2743488) to (2.663438 1.5377354 2.2743488) with tilt (-3.2451975e-17 -2.292622e-05 -2.0262769e-16) triclinic box = (-2.663438 -1.5377354 -2.2749201) to (2.663438 1.5377354 2.2749201) with tilt (-3.2451975e-17 -2.292622e-05 -2.0262769e-16) triclinic box = (-2.663438 -1.5377354 -2.2749201) to (2.663438 1.5377354 2.2749201) with tilt (-3.2460127e-17 -2.292622e-05 -2.0262769e-16) triclinic box = (-2.663438 -1.5377354 -2.2749201) to (2.663438 1.5377354 2.2749201) with tilt (-3.2460127e-17 -2.2931979e-05 -2.0262769e-16) triclinic box = (-2.663438 -1.5377354 -2.2749201) to (2.663438 1.5377354 2.2749201) with tilt (-3.2460127e-17 -2.2931979e-05 -2.0267859e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30593875 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011669373 estimated relative force accuracy = 3.5141971e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.23079267 -3.2393179 18434.811 18435.388 46208.928 4.4738604e-12 0.070513533 -1.3277127e-10 -74.700446 18193.744 18194.314 45604.667 4.4153569e-12 0.069591446 -1.3103505e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6641069 -1.5377354 -2.2749201) to (2.6641069 1.5377354 2.2749201) with tilt (-3.2460127e-17 -2.2931979e-05 -2.0267859e-16) triclinic box = (-2.6641069 -1.5381216 -2.2749201) to (2.6641069 1.5381216 2.2749201) with tilt (-3.2460127e-17 -2.2931979e-05 -2.0267859e-16) triclinic box = (-2.6641069 -1.5381216 -2.2754914) to (2.6641069 1.5381216 2.2754914) with tilt (-3.2460127e-17 -2.2931979e-05 -2.0267859e-16) triclinic box = (-2.6641069 -1.5381216 -2.2754914) to (2.6641069 1.5381216 2.2754914) with tilt (-3.2468279e-17 -2.2931979e-05 -2.0267859e-16) triclinic box = (-2.6641069 -1.5381216 -2.2754914) to (2.6641069 1.5381216 2.2754914) with tilt (-3.2468279e-17 -2.2937738e-05 -2.0267859e-16) triclinic box = (-2.6641069 -1.5381216 -2.2754914) to (2.6641069 1.5381216 2.2754914) with tilt (-3.2468279e-17 -2.2937738e-05 -2.0272949e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30592655 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011675607 estimated relative force accuracy = 3.5160742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.21777745 -3.2394116 17382.875 17383.451 43945.194 2.233212e-11 0.07710437 -1.1523997e-10 -74.702606 17155.564 17156.133 43370.534 2.2040089e-11 0.076096096 -1.1373301e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6647757 -1.5381216 -2.2754914) to (2.6647757 1.5381216 2.2754914) with tilt (-3.2468279e-17 -2.2937738e-05 -2.0272949e-16) triclinic box = (-2.6647757 -1.5385078 -2.2754914) to (2.6647757 1.5385078 2.2754914) with tilt (-3.2468279e-17 -2.2937738e-05 -2.0272949e-16) triclinic box = (-2.6647757 -1.5385078 -2.2760627) to (2.6647757 1.5385078 2.2760627) with tilt (-3.2468279e-17 -2.2937738e-05 -2.0272949e-16) triclinic box = (-2.6647757 -1.5385078 -2.2760627) to (2.6647757 1.5385078 2.2760627) with tilt (-3.247643e-17 -2.2937738e-05 -2.0272949e-16) triclinic box = (-2.6647757 -1.5385078 -2.2760627) to (2.6647757 1.5385078 2.2760627) with tilt (-3.247643e-17 -2.2943497e-05 -2.0272949e-16) triclinic box = (-2.6647757 -1.5385078 -2.2760627) to (2.6647757 1.5385078 2.2760627) with tilt (-3.247643e-17 -2.2943497e-05 -2.0278039e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30591436 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011681846 estimated relative force accuracy = 3.5179532e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.20476268 -3.2395034 16335.78 16336.385 41687.858 -3.8913072e-12 0.072427087 -2.0368214e-10 -74.704724 16122.162 16122.758 41142.717 -3.8404216e-12 0.071479977 -2.0101865e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6654446 -1.5385078 -2.2760627) to (2.6654446 1.5385078 2.2760627) with tilt (-3.247643e-17 -2.2943497e-05 -2.0278039e-16) triclinic box = (-2.6654446 -1.5388939 -2.2760627) to (2.6654446 1.5388939 2.2760627) with tilt (-3.247643e-17 -2.2943497e-05 -2.0278039e-16) triclinic box = (-2.6654446 -1.5388939 -2.276634) to (2.6654446 1.5388939 2.276634) with tilt (-3.247643e-17 -2.2943497e-05 -2.0278039e-16) triclinic box = (-2.6654446 -1.5388939 -2.276634) to (2.6654446 1.5388939 2.276634) with tilt (-3.2484582e-17 -2.2943497e-05 -2.0278039e-16) triclinic box = (-2.6654446 -1.5388939 -2.276634) to (2.6654446 1.5388939 2.276634) with tilt (-3.2484582e-17 -2.2949255e-05 -2.0278039e-16) triclinic box = (-2.6654446 -1.5388939 -2.276634) to (2.6654446 1.5388939 2.276634) with tilt (-3.2484582e-17 -2.2949255e-05 -2.0283128e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590216 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011688091 estimated relative force accuracy = 3.5198339e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.1917474 -3.239586 15295.505 15296.051 39437.385 -3.5730703e-11 0.073635227 5.3073047e-11 -74.706628 15095.49 15096.028 38921.673 -3.5263463e-11 0.072672319 5.2379025e-11 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6661135 -1.5388939 -2.276634) to (2.6661135 1.5388939 2.276634) with tilt (-3.2484582e-17 -2.2949255e-05 -2.0283128e-16) triclinic box = (-2.6661135 -1.5392801 -2.276634) to (2.6661135 1.5392801 2.276634) with tilt (-3.2484582e-17 -2.2949255e-05 -2.0283128e-16) triclinic box = (-2.6661135 -1.5392801 -2.2772053) to (2.6661135 1.5392801 2.2772053) with tilt (-3.2484582e-17 -2.2949255e-05 -2.0283128e-16) triclinic box = (-2.6661135 -1.5392801 -2.2772053) to (2.6661135 1.5392801 2.2772053) with tilt (-3.2492734e-17 -2.2949255e-05 -2.0283128e-16) triclinic box = (-2.6661135 -1.5392801 -2.2772053) to (2.6661135 1.5392801 2.2772053) with tilt (-3.2492734e-17 -2.2955014e-05 -2.0283128e-16) triclinic box = (-2.6661135 -1.5392801 -2.2772053) to (2.6661135 1.5392801 2.2772053) with tilt (-3.2492734e-17 -2.2955014e-05 -2.0288218e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30588997 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011694342 estimated relative force accuracy = 3.5217165e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.17873363 -3.2396654 14259.714 14260.24 37192.492 -1.6320579e-10 0.079184804 -5.3193304e-10 -74.70846 14073.244 14073.763 36706.136 -1.610716e-10 0.078149326 -5.249771e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6667823 -1.5392801 -2.2772053) to (2.6667823 1.5392801 2.2772053) with tilt (-3.2492734e-17 -2.2955014e-05 -2.0288218e-16) triclinic box = (-2.6667823 -1.5396663 -2.2772053) to (2.6667823 1.5396663 2.2772053) with tilt (-3.2492734e-17 -2.2955014e-05 -2.0288218e-16) triclinic box = (-2.6667823 -1.5396663 -2.2777766) to (2.6667823 1.5396663 2.2777766) with tilt (-3.2492734e-17 -2.2955014e-05 -2.0288218e-16) triclinic box = (-2.6667823 -1.5396663 -2.2777766) to (2.6667823 1.5396663 2.2777766) with tilt (-3.2500885e-17 -2.2955014e-05 -2.0288218e-16) triclinic box = (-2.6667823 -1.5396663 -2.2777766) to (2.6667823 1.5396663 2.2777766) with tilt (-3.2500885e-17 -2.2960773e-05 -2.0288218e-16) triclinic box = (-2.6667823 -1.5396663 -2.2777766) to (2.6667823 1.5396663 2.2777766) with tilt (-3.2500885e-17 -2.2960773e-05 -2.0293308e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30587778 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.000117006 estimated relative force accuracy = 3.5236008e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.1657201 -3.2396831 13255.323 13255.862 34963.528 -3.241551e-10 0.062575137 -2.9296414e-10 -74.708868 13081.987 13082.518 34506.319 -3.1991621e-10 0.061756859 -2.8913313e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6674512 -1.5396663 -2.2777766) to (2.6674512 1.5396663 2.2777766) with tilt (-3.2500885e-17 -2.2960773e-05 -2.0293308e-16) triclinic box = (-2.6674512 -1.5400524 -2.2777766) to (2.6674512 1.5400524 2.2777766) with tilt (-3.2500885e-17 -2.2960773e-05 -2.0293308e-16) triclinic box = (-2.6674512 -1.5400524 -2.2783479) to (2.6674512 1.5400524 2.2783479) with tilt (-3.2500885e-17 -2.2960773e-05 -2.0293308e-16) triclinic box = (-2.6674512 -1.5400524 -2.2783479) to (2.6674512 1.5400524 2.2783479) with tilt (-3.2509037e-17 -2.2960773e-05 -2.0293308e-16) triclinic box = (-2.6674512 -1.5400524 -2.2783479) to (2.6674512 1.5400524 2.2783479) with tilt (-3.2509037e-17 -2.2966532e-05 -2.0293308e-16) triclinic box = (-2.6674512 -1.5400524 -2.2783479) to (2.6674512 1.5400524 2.2783479) with tilt (-3.2509037e-17 -2.2966532e-05 -2.0298398e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30586559 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011706863 estimated relative force accuracy = 3.525487e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.1527061 -3.2397529 12230.758 12231.323 32732.017 -6.8799519e-11 0.060031188 -6.437236e-10 -74.710477 12070.82 12071.378 32303.989 -6.7899846e-11 0.059246176 -6.353058e-10 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6681201 -1.5400524 -2.2783479) to (2.6681201 1.5400524 2.2783479) with tilt (-3.2509037e-17 -2.2966532e-05 -2.0298398e-16) triclinic box = (-2.6681201 -1.5404386 -2.2783479) to (2.6681201 1.5404386 2.2783479) with tilt (-3.2509037e-17 -2.2966532e-05 -2.0298398e-16) triclinic box = (-2.6681201 -1.5404386 -2.2789192) to (2.6681201 1.5404386 2.2789192) with tilt (-3.2509037e-17 -2.2966532e-05 -2.0298398e-16) triclinic box = (-2.6681201 -1.5404386 -2.2789192) to (2.6681201 1.5404386 2.2789192) with tilt (-3.2517189e-17 -2.2966532e-05 -2.0298398e-16) triclinic box = (-2.6681201 -1.5404386 -2.2789192) to (2.6681201 1.5404386 2.2789192) with tilt (-3.2517189e-17 -2.2972291e-05 -2.0298398e-16) triclinic box = (-2.6681201 -1.5404386 -2.2789192) to (2.6681201 1.5404386 2.2789192) with tilt (-3.2517189e-17 -2.2972291e-05 -2.0303488e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058534 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011713132 estimated relative force accuracy = 3.5273749e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.13969239 -3.2398169 11211.146 11211.708 30506.792 -1.1119662e-10 0.04181312 -2.8416959e-10 -74.711953 11064.541 11065.096 30107.863 -1.0974253e-10 0.041266341 -2.8045358e-10 Loop time of 6.52e-07 on 1 procs for 0 steps with 10 atoms 306.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6687889 -1.5404386 -2.2789192) to (2.6687889 1.5404386 2.2789192) with tilt (-3.2517189e-17 -2.2972291e-05 -2.0303488e-16) triclinic box = (-2.6687889 -1.5408248 -2.2789192) to (2.6687889 1.5408248 2.2789192) with tilt (-3.2517189e-17 -2.2972291e-05 -2.0303488e-16) triclinic box = (-2.6687889 -1.5408248 -2.2794905) to (2.6687889 1.5408248 2.2794905) with tilt (-3.2517189e-17 -2.2972291e-05 -2.0303488e-16) triclinic box = (-2.6687889 -1.5408248 -2.2794905) to (2.6687889 1.5408248 2.2794905) with tilt (-3.2525341e-17 -2.2972291e-05 -2.0303488e-16) triclinic box = (-2.6687889 -1.5408248 -2.2794905) to (2.6687889 1.5408248 2.2794905) with tilt (-3.2525341e-17 -2.297805e-05 -2.0303488e-16) triclinic box = (-2.6687889 -1.5408248 -2.2794905) to (2.6687889 1.5408248 2.2794905) with tilt (-3.2525341e-17 -2.297805e-05 -2.0308578e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584121 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011719407 estimated relative force accuracy = 3.5292646e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.12668079 -3.2398784 10196.442 10197.036 28287.091 -4.8137228e-11 0.056813597 -5.0305407e-10 -74.713371 10063.106 10063.692 27917.188 -4.750775e-11 0.056070661 -4.9647577e-10 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6694578 -1.5408248 -2.2794905) to (2.6694578 1.5408248 2.2794905) with tilt (-3.2525341e-17 -2.297805e-05 -2.0308578e-16) triclinic box = (-2.6694578 -1.541211 -2.2794905) to (2.6694578 1.541211 2.2794905) with tilt (-3.2525341e-17 -2.297805e-05 -2.0308578e-16) triclinic box = (-2.6694578 -1.541211 -2.2800618) to (2.6694578 1.541211 2.2800618) with tilt (-3.2525341e-17 -2.297805e-05 -2.0308578e-16) triclinic box = (-2.6694578 -1.541211 -2.2800618) to (2.6694578 1.541211 2.2800618) with tilt (-3.2533492e-17 -2.297805e-05 -2.0308578e-16) triclinic box = (-2.6694578 -1.541211 -2.2800618) to (2.6694578 1.541211 2.2800618) with tilt (-3.2533492e-17 -2.2983809e-05 -2.0308578e-16) triclinic box = (-2.6694578 -1.541211 -2.2800618) to (2.6694578 1.541211 2.2800618) with tilt (-3.2533492e-17 -2.2983809e-05 -2.0313668e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30144396 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015945992 estimated relative force accuracy = 4.8020881e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 397 0.11366815 -3.2399318 9186.2811 9186.8525 26074.348 -1.318946e-10 0.054515927 -3.5172643e-10 -74.714603 9066.1546 9066.7185 25733.38 -1.3016985e-10 0.053803037 -3.4712699e-10 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6701267 -1.541211 -2.2800618) to (2.6701267 1.541211 2.2800618) with tilt (-3.2533492e-17 -2.2983809e-05 -2.0313668e-16) triclinic box = (-2.6701267 -1.5415971 -2.2800618) to (2.6701267 1.5415971 2.2800618) with tilt (-3.2533492e-17 -2.2983809e-05 -2.0313668e-16) triclinic box = (-2.6701267 -1.5415971 -2.2806331) to (2.6701267 1.5415971 2.2806331) with tilt (-3.2533492e-17 -2.2983809e-05 -2.0313668e-16) triclinic box = (-2.6701267 -1.5415971 -2.2806331) to (2.6701267 1.5415971 2.2806331) with tilt (-3.2541644e-17 -2.2983809e-05 -2.0313668e-16) triclinic box = (-2.6701267 -1.5415971 -2.2806331) to (2.6701267 1.5415971 2.2806331) with tilt (-3.2541644e-17 -2.2989568e-05 -2.0313668e-16) triclinic box = (-2.6701267 -1.5415971 -2.2806331) to (2.6701267 1.5415971 2.2806331) with tilt (-3.2541644e-17 -2.2989568e-05 -2.0318758e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581685 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011731975 estimated relative force accuracy = 3.5330495e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.10065517 -3.2399778 8185.7323 8186.2541 23871.571 -9.2860835e-11 0.047551186 -3.3802962e-10 -74.715664 8078.6897 8079.2046 23559.409 -9.1646519e-11 0.046929371 -3.336093e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6707956 -1.5415971 -2.2806331) to (2.6707956 1.5415971 2.2806331) with tilt (-3.2541644e-17 -2.2989568e-05 -2.0318758e-16) triclinic box = (-2.6707956 -1.5419833 -2.2806331) to (2.6707956 1.5419833 2.2806331) with tilt (-3.2541644e-17 -2.2989568e-05 -2.0318758e-16) triclinic box = (-2.6707956 -1.5419833 -2.2812044) to (2.6707956 1.5419833 2.2812044) with tilt (-3.2541644e-17 -2.2989568e-05 -2.0318758e-16) triclinic box = (-2.6707956 -1.5419833 -2.2812044) to (2.6707956 1.5419833 2.2812044) with tilt (-3.2549796e-17 -2.2989568e-05 -2.0318758e-16) triclinic box = (-2.6707956 -1.5419833 -2.2812044) to (2.6707956 1.5419833 2.2812044) with tilt (-3.2549796e-17 -2.2995327e-05 -2.0318758e-16) triclinic box = (-2.6707956 -1.5419833 -2.2812044) to (2.6707956 1.5419833 2.2812044) with tilt (-3.2549796e-17 -2.2995327e-05 -2.0323847e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580466 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011738268 estimated relative force accuracy = 3.5349446e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.087644505 -3.2400217 7187.3782 7187.937 21671.547 -2.3783239e-10 0.042180952 -7.1128876e-11 -74.716676 7093.3908 7093.9423 21388.154 -2.3472232e-10 0.041629363 -7.0198742e-11 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6714644 -1.5419833 -2.2812044) to (2.6714644 1.5419833 2.2812044) with tilt (-3.2549796e-17 -2.2995327e-05 -2.0323847e-16) triclinic box = (-2.6714644 -1.5423695 -2.2812044) to (2.6714644 1.5423695 2.2812044) with tilt (-3.2549796e-17 -2.2995327e-05 -2.0323847e-16) triclinic box = (-2.6714644 -1.5423695 -2.2817757) to (2.6714644 1.5423695 2.2817757) with tilt (-3.2549796e-17 -2.2995327e-05 -2.0323847e-16) triclinic box = (-2.6714644 -1.5423695 -2.2817757) to (2.6714644 1.5423695 2.2817757) with tilt (-3.2557947e-17 -2.2995327e-05 -2.0323847e-16) triclinic box = (-2.6714644 -1.5423695 -2.2817757) to (2.6714644 1.5423695 2.2817757) with tilt (-3.2557947e-17 -2.3001086e-05 -2.0323847e-16) triclinic box = (-2.6714644 -1.5423695 -2.2817757) to (2.6714644 1.5423695 2.2817757) with tilt (-3.2557947e-17 -2.3001086e-05 -2.0328937e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579248 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011744567 estimated relative force accuracy = 3.5368415e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.074632715 -3.2400639 6193.3505 6193.8973 19477.344 -8.092878e-11 0.038036707 -4.2173088e-11 -74.71765 6112.3617 6112.9013 19222.644 -7.9870495e-11 0.037539311 -4.1621602e-11 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6721333 -1.5423695 -2.2817757) to (2.6721333 1.5423695 2.2817757) with tilt (-3.2557947e-17 -2.3001086e-05 -2.0328937e-16) triclinic box = (-2.6721333 -1.5427556 -2.2817757) to (2.6721333 1.5427556 2.2817757) with tilt (-3.2557947e-17 -2.3001086e-05 -2.0328937e-16) triclinic box = (-2.6721333 -1.5427556 -2.282347) to (2.6721333 1.5427556 2.282347) with tilt (-3.2557947e-17 -2.3001086e-05 -2.0328937e-16) triclinic box = (-2.6721333 -1.5427556 -2.282347) to (2.6721333 1.5427556 2.282347) with tilt (-3.2566099e-17 -2.3001086e-05 -2.0328937e-16) triclinic box = (-2.6721333 -1.5427556 -2.282347) to (2.6721333 1.5427556 2.282347) with tilt (-3.2566099e-17 -2.3006845e-05 -2.0328937e-16) triclinic box = (-2.6721333 -1.5427556 -2.282347) to (2.6721333 1.5427556 2.282347) with tilt (-3.2566099e-17 -2.3006845e-05 -2.0334027e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578031 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011750872 estimated relative force accuracy = 3.5387402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.061620556 -3.2400967 5205.0446 5205.5778 17289.498 -1.5972833e-10 0.03919589 -3.9194641e-10 -74.718406 5136.9796 5137.5059 17063.408 -1.576396e-10 0.038683336 -3.8682103e-10 Loop time of 6.31e-07 on 1 procs for 0 steps with 10 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6728022 -1.5427556 -2.282347) to (2.6728022 1.5427556 2.282347) with tilt (-3.2566099e-17 -2.3006845e-05 -2.0334027e-16) triclinic box = (-2.6728022 -1.5431418 -2.282347) to (2.6728022 1.5431418 2.282347) with tilt (-3.2566099e-17 -2.3006845e-05 -2.0334027e-16) triclinic box = (-2.6728022 -1.5431418 -2.2829183) to (2.6728022 1.5431418 2.2829183) with tilt (-3.2566099e-17 -2.3006845e-05 -2.0334027e-16) triclinic box = (-2.6728022 -1.5431418 -2.2829183) to (2.6728022 1.5431418 2.2829183) with tilt (-3.2574251e-17 -2.3006845e-05 -2.0334027e-16) triclinic box = (-2.6728022 -1.5431418 -2.2829183) to (2.6728022 1.5431418 2.2829183) with tilt (-3.2574251e-17 -2.3012603e-05 -2.0334027e-16) triclinic box = (-2.6728022 -1.5431418 -2.2829183) to (2.6728022 1.5431418 2.2829183) with tilt (-3.2574251e-17 -2.3012603e-05 -2.0339117e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30576813 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011757183 estimated relative force accuracy = 3.5406407e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.048610407 -3.2401271 4222.3831 4222.961 15107.561 -8.612728e-11 0.043687064 -3.4821888e-10 -74.719105 4167.1681 4167.7385 14910.004 -8.5001016e-11 0.04311578 -3.4366531e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.673471 -1.5431418 -2.2829183) to (2.673471 1.5431418 2.2829183) with tilt (-3.2574251e-17 -2.3012603e-05 -2.0339117e-16) triclinic box = (-2.673471 -1.543528 -2.2829183) to (2.673471 1.543528 2.2829183) with tilt (-3.2574251e-17 -2.3012603e-05 -2.0339117e-16) triclinic box = (-2.673471 -1.543528 -2.2834896) to (2.673471 1.543528 2.2834896) with tilt (-3.2574251e-17 -2.3012603e-05 -2.0339117e-16) triclinic box = (-2.673471 -1.543528 -2.2834896) to (2.673471 1.543528 2.2834896) with tilt (-3.2582403e-17 -2.3012603e-05 -2.0339117e-16) triclinic box = (-2.673471 -1.543528 -2.2834896) to (2.673471 1.543528 2.2834896) with tilt (-3.2582403e-17 -2.3018362e-05 -2.0339117e-16) triclinic box = (-2.673471 -1.543528 -2.2834896) to (2.673471 1.543528 2.2834896) with tilt (-3.2582403e-17 -2.3018362e-05 -2.0344207e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575596 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.000117635 estimated relative force accuracy = 3.542543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.03560073 -3.2401545 3243.9283 3244.4453 12932.281 -2.264625e-10 0.022252361 -1.2028922e-10 -74.719738 3201.5083 3202.0186 12763.169 -2.2350111e-10 0.021961373 -1.1871623e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6741399 -1.543528 -2.2834896) to (2.6741399 1.543528 2.2834896) with tilt (-3.2582403e-17 -2.3018362e-05 -2.0344207e-16) triclinic box = (-2.6741399 -1.5439142 -2.2834896) to (2.6741399 1.5439142 2.2834896) with tilt (-3.2582403e-17 -2.3018362e-05 -2.0344207e-16) triclinic box = (-2.6741399 -1.5439142 -2.2840609) to (2.6741399 1.5439142 2.2840609) with tilt (-3.2582403e-17 -2.3018362e-05 -2.0344207e-16) triclinic box = (-2.6741399 -1.5439142 -2.2840609) to (2.6741399 1.5439142 2.2840609) with tilt (-3.2590554e-17 -2.3018362e-05 -2.0344207e-16) triclinic box = (-2.6741399 -1.5439142 -2.2840609) to (2.6741399 1.5439142 2.2840609) with tilt (-3.2590554e-17 -2.3024121e-05 -2.0344207e-16) triclinic box = (-2.6741399 -1.5439142 -2.2840609) to (2.6741399 1.5439142 2.2840609) with tilt (-3.2590554e-17 -2.3024121e-05 -2.0349297e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574378 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011769822 estimated relative force accuracy = 3.544447e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.022590264 -3.2401724 2271.2484 2271.754 10762.877 -4.6472691e-11 0.013183328 -3.9156693e-10 -74.720152 2241.5478 2242.0468 10622.134 -4.586498e-11 0.013010933 -3.8644652e-10 Loop time of 6.22e-07 on 1 procs for 0 steps with 10 atoms 321.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6748088 -1.5439142 -2.2840609) to (2.6748088 1.5439142 2.2840609) with tilt (-3.2590554e-17 -2.3024121e-05 -2.0349297e-16) triclinic box = (-2.6748088 -1.5443003 -2.2840609) to (2.6748088 1.5443003 2.2840609) with tilt (-3.2590554e-17 -2.3024121e-05 -2.0349297e-16) triclinic box = (-2.6748088 -1.5443003 -2.2846322) to (2.6748088 1.5443003 2.2846322) with tilt (-3.2590554e-17 -2.3024121e-05 -2.0349297e-16) triclinic box = (-2.6748088 -1.5443003 -2.2846322) to (2.6748088 1.5443003 2.2846322) with tilt (-3.2598706e-17 -2.3024121e-05 -2.0349297e-16) triclinic box = (-2.6748088 -1.5443003 -2.2846322) to (2.6748088 1.5443003 2.2846322) with tilt (-3.2598706e-17 -2.302988e-05 -2.0349297e-16) triclinic box = (-2.6748088 -1.5443003 -2.2846322) to (2.6748088 1.5443003 2.2846322) with tilt (-3.2598706e-17 -2.302988e-05 -2.0354387e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573161 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011776151 estimated relative force accuracy = 3.5463529e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.0095805709 -3.2401878 1303.9418 1304.4409 8599.7348 -2.2633037e-10 0.010032769 -5.2920297e-10 -74.720506 1286.8905 1287.3831 8487.2784 -2.2337071e-10 0.0099015733 -5.2228272e-10 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6754776 -1.5443003 -2.2846322) to (2.6754776 1.5443003 2.2846322) with tilt (-3.2598706e-17 -2.302988e-05 -2.0354387e-16) triclinic box = (-2.6754776 -1.5446865 -2.2846322) to (2.6754776 1.5446865 2.2846322) with tilt (-3.2598706e-17 -2.302988e-05 -2.0354387e-16) triclinic box = (-2.6754776 -1.5446865 -2.2852035) to (2.6754776 1.5446865 2.2852035) with tilt (-3.2598706e-17 -2.302988e-05 -2.0354387e-16) triclinic box = (-2.6754776 -1.5446865 -2.2852035) to (2.6754776 1.5446865 2.2852035) with tilt (-3.2606858e-17 -2.302988e-05 -2.0354387e-16) triclinic box = (-2.6754776 -1.5446865 -2.2852035) to (2.6754776 1.5446865 2.2852035) with tilt (-3.2606858e-17 -2.3035639e-05 -2.0354387e-16) triclinic box = (-2.6754776 -1.5446865 -2.2852035) to (2.6754776 1.5446865 2.2852035) with tilt (-3.2606858e-17 -2.3035639e-05 -2.0359477e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571944 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011782486 estimated relative force accuracy = 3.5482605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.0034341725 -3.2402008 341.0292 341.50534 6442.4825 -1.4094992e-10 0.01666705 -5.6216218e-10 -74.720806 336.56965 337.03957 6358.2359 -1.3910675e-10 0.0164491 -5.5481094e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6761465 -1.5446865 -2.2852035) to (2.6761465 1.5446865 2.2852035) with tilt (-3.2606858e-17 -2.3035639e-05 -2.0359477e-16) triclinic box = (-2.6761465 -1.5450727 -2.2852035) to (2.6761465 1.5450727 2.2852035) with tilt (-3.2606858e-17 -2.3035639e-05 -2.0359477e-16) triclinic box = (-2.6761465 -1.5450727 -2.2857748) to (2.6761465 1.5450727 2.2857748) with tilt (-3.2606858e-17 -2.3035639e-05 -2.0359477e-16) triclinic box = (-2.6761465 -1.5450727 -2.2857748) to (2.6761465 1.5450727 2.2857748) with tilt (-3.2615009e-17 -2.3035639e-05 -2.0359477e-16) triclinic box = (-2.6761465 -1.5450727 -2.2857748) to (2.6761465 1.5450727 2.2857748) with tilt (-3.2615009e-17 -2.3041398e-05 -2.0359477e-16) triclinic box = (-2.6761465 -1.5450727 -2.2857748) to (2.6761465 1.5450727 2.2857748) with tilt (-3.2615009e-17 -2.3041398e-05 -2.0364566e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30570728 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011788826 estimated relative force accuracy = 3.55017e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.016442467 -3.240206 -616.73368 -616.19233 4291.3791 -2.3238896e-10 -0.0049920426 -4.038741e-10 -74.720926 -608.66882 -608.13455 4235.2619 -2.2935007e-10 -0.004926763 -3.9859275e-10 Loop time of 7.72e-07 on 1 procs for 0 steps with 10 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6768154 -1.5450727 -2.2857748) to (2.6768154 1.5450727 2.2857748) with tilt (-3.2615009e-17 -2.3041398e-05 -2.0364566e-16) triclinic box = (-2.6768154 -1.5454588 -2.2857748) to (2.6768154 1.5454588 2.2857748) with tilt (-3.2615009e-17 -2.3041398e-05 -2.0364566e-16) triclinic box = (-2.6768154 -1.5454588 -2.2863461) to (2.6768154 1.5454588 2.2863461) with tilt (-3.2615009e-17 -2.3041398e-05 -2.0364566e-16) triclinic box = (-2.6768154 -1.5454588 -2.2863461) to (2.6768154 1.5454588 2.2863461) with tilt (-3.2623161e-17 -2.3041398e-05 -2.0364566e-16) triclinic box = (-2.6768154 -1.5454588 -2.2863461) to (2.6768154 1.5454588 2.2863461) with tilt (-3.2623161e-17 -2.3047157e-05 -2.0364566e-16) triclinic box = (-2.6768154 -1.5454588 -2.2863461) to (2.6768154 1.5454588 2.2863461) with tilt (-3.2623161e-17 -2.3047157e-05 -2.0369656e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569511 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011795173 estimated relative force accuracy = 3.5520812e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.029451151 -3.2402047 -1569.0825 -1568.5613 2146.3699 5.4022981e-12 -0.0049906733 -4.3313873e-10 -74.720896 -1548.5641 -1548.0496 2118.3024 5.3316537e-12 -0.0049254116 -4.2747469e-10 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6774843 -1.5454588 -2.2863461) to (2.6774843 1.5454588 2.2863461) with tilt (-3.2623161e-17 -2.3047157e-05 -2.0369656e-16) triclinic box = (-2.6774843 -1.545845 -2.2863461) to (2.6774843 1.545845 2.2863461) with tilt (-3.2623161e-17 -2.3047157e-05 -2.0369656e-16) triclinic box = (-2.6774843 -1.545845 -2.2869174) to (2.6774843 1.545845 2.2869174) with tilt (-3.2623161e-17 -2.3047157e-05 -2.0369656e-16) triclinic box = (-2.6774843 -1.545845 -2.2869174) to (2.6774843 1.545845 2.2869174) with tilt (-3.2631313e-17 -2.3047157e-05 -2.0369656e-16) triclinic box = (-2.6774843 -1.545845 -2.2869174) to (2.6774843 1.545845 2.2869174) with tilt (-3.2631313e-17 -2.3052916e-05 -2.0369656e-16) triclinic box = (-2.6774843 -1.545845 -2.2869174) to (2.6774843 1.545845 2.2869174) with tilt (-3.2631313e-17 -2.3052916e-05 -2.0374746e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30131114 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016056509 estimated relative force accuracy = 4.83537e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 397 0.042458731 -3.2402037 -2517.7955 -2517.2598 6.6349973 -1.8185876e-10 -0.019149119 -3.6299888e-10 -74.720874 -2484.8709 -2484.3423 6.5482332 -1.7948065e-10 -0.018898711 -3.5825204e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6781531 -1.545845 -2.2869174) to (2.6781531 1.545845 2.2869174) with tilt (-3.2631313e-17 -2.3052916e-05 -2.0374746e-16) triclinic box = (-2.6781531 -1.5462312 -2.2869174) to (2.6781531 1.5462312 2.2869174) with tilt (-3.2631313e-17 -2.3052916e-05 -2.0374746e-16) triclinic box = (-2.6781531 -1.5462312 -2.2874887) to (2.6781531 1.5462312 2.2874887) with tilt (-3.2631313e-17 -2.3052916e-05 -2.0374746e-16) triclinic box = (-2.6781531 -1.5462312 -2.2874887) to (2.6781531 1.5462312 2.2874887) with tilt (-3.2639465e-17 -2.3052916e-05 -2.0374746e-16) triclinic box = (-2.6781531 -1.5462312 -2.2874887) to (2.6781531 1.5462312 2.2874887) with tilt (-3.2639465e-17 -2.3058675e-05 -2.0374746e-16) triclinic box = (-2.6781531 -1.5462312 -2.2874887) to (2.6781531 1.5462312 2.2874887) with tilt (-3.2639465e-17 -2.3058675e-05 -2.0379836e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567078 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011807883 estimated relative force accuracy = 3.555909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.05546647 -3.2401828 -3453.948 -3453.4818 -2120.8804 -3.7358185e-10 0.0055858826 -4.1160786e-10 -74.72039 -3408.7817 -3408.3215 -2093.1462 -3.6869662e-10 0.0055128375 -4.0622537e-10 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.678822 -1.5462312 -2.2874887) to (2.678822 1.5462312 2.2874887) with tilt (-3.2639465e-17 -2.3058675e-05 -2.0379836e-16) triclinic box = (-2.678822 -1.5466174 -2.2874887) to (2.678822 1.5466174 2.2874887) with tilt (-3.2639465e-17 -2.3058675e-05 -2.0379836e-16) triclinic box = (-2.678822 -1.5466174 -2.28806) to (2.678822 1.5466174 2.28806) with tilt (-3.2639465e-17 -2.3058675e-05 -2.0379836e-16) triclinic box = (-2.678822 -1.5466174 -2.28806) to (2.678822 1.5466174 2.28806) with tilt (-3.2647616e-17 -2.3058675e-05 -2.0379836e-16) triclinic box = (-2.678822 -1.5466174 -2.28806) to (2.678822 1.5466174 2.28806) with tilt (-3.2647616e-17 -2.3064434e-05 -2.0379836e-16) triclinic box = (-2.678822 -1.5466174 -2.28806) to (2.678822 1.5466174 2.28806) with tilt (-3.2647616e-17 -2.3064434e-05 -2.0384926e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30565862 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011814248 estimated relative force accuracy = 3.5578256e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.068474517 -3.2401646 -4391.1026 -4390.5907 -4247.4552 -2.0227628e-10 0.0038031306 -9.3882307e-11 -74.719971 -4333.6813 -4333.1761 -4191.9124 -1.9963116e-10 0.0037533981 -9.2654633e-11 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6794909 -1.5466174 -2.28806) to (2.6794909 1.5466174 2.28806) with tilt (-3.2647616e-17 -2.3064434e-05 -2.0384926e-16) triclinic box = (-2.6794909 -1.5470035 -2.28806) to (2.6794909 1.5470035 2.28806) with tilt (-3.2647616e-17 -2.3064434e-05 -2.0384926e-16) triclinic box = (-2.6794909 -1.5470035 -2.2886313) to (2.6794909 1.5470035 2.2886313) with tilt (-3.2647616e-17 -2.3064434e-05 -2.0384926e-16) triclinic box = (-2.6794909 -1.5470035 -2.2886313) to (2.6794909 1.5470035 2.2886313) with tilt (-3.2655768e-17 -2.3064434e-05 -2.0384926e-16) triclinic box = (-2.6794909 -1.5470035 -2.2886313) to (2.6794909 1.5470035 2.2886313) with tilt (-3.2655768e-17 -2.3070193e-05 -2.0384926e-16) triclinic box = (-2.6794909 -1.5470035 -2.2886313) to (2.6794909 1.5470035 2.2886313) with tilt (-3.2655768e-17 -2.3070193e-05 -2.0390016e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30564646 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011820618 estimated relative force accuracy = 3.559744e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.081481266 -3.2401486 -5324.1031 -5323.6218 -6368.6201 -1.5897105e-10 -0.019020461 -3.6749444e-10 -74.719603 -5254.4812 -5254.0062 -6285.3393 -1.5689223e-10 -0.018771735 -3.6268881e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6801597 -1.5470035 -2.2886313) to (2.6801597 1.5470035 2.2886313) with tilt (-3.2655768e-17 -2.3070193e-05 -2.0390016e-16) triclinic box = (-2.6801597 -1.5473897 -2.2886313) to (2.6801597 1.5473897 2.2886313) with tilt (-3.2655768e-17 -2.3070193e-05 -2.0390016e-16) triclinic box = (-2.6801597 -1.5473897 -2.2892026) to (2.6801597 1.5473897 2.2892026) with tilt (-3.2655768e-17 -2.3070193e-05 -2.0390016e-16) triclinic box = (-2.6801597 -1.5473897 -2.2892026) to (2.6801597 1.5473897 2.2892026) with tilt (-3.266392e-17 -2.3070193e-05 -2.0390016e-16) triclinic box = (-2.6801597 -1.5473897 -2.2892026) to (2.6801597 1.5473897 2.2892026) with tilt (-3.266392e-17 -2.3075951e-05 -2.0390016e-16) triclinic box = (-2.6801597 -1.5473897 -2.2892026) to (2.6801597 1.5473897 2.2892026) with tilt (-3.266392e-17 -2.3075951e-05 -2.0395106e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056343 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011826994 estimated relative force accuracy = 3.5616641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.094487179 -3.2401285 -6252.1322 -6251.6442 -8484.0052 -2.6430268e-10 -0.040947236 -5.5078528e-10 -74.719138 -6170.3748 -6169.8931 -8373.0621 -2.6084647e-10 -0.04041178 -5.4358281e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6808286 -1.5473897 -2.2892026) to (2.6808286 1.5473897 2.2892026) with tilt (-3.266392e-17 -2.3075951e-05 -2.0395106e-16) triclinic box = (-2.6808286 -1.5477759 -2.2892026) to (2.6808286 1.5477759 2.2892026) with tilt (-3.266392e-17 -2.3075951e-05 -2.0395106e-16) triclinic box = (-2.6808286 -1.5477759 -2.2897739) to (2.6808286 1.5477759 2.2897739) with tilt (-3.266392e-17 -2.3075951e-05 -2.0395106e-16) triclinic box = (-2.6808286 -1.5477759 -2.2897739) to (2.6808286 1.5477759 2.2897739) with tilt (-3.2672071e-17 -2.3075951e-05 -2.0395106e-16) triclinic box = (-2.6808286 -1.5477759 -2.2897739) to (2.6808286 1.5477759 2.2897739) with tilt (-3.2672071e-17 -2.308171e-05 -2.0395106e-16) triclinic box = (-2.6808286 -1.5477759 -2.2897739) to (2.6808286 1.5477759 2.2897739) with tilt (-3.2672071e-17 -2.308171e-05 -2.0400195e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30125579 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016102876 estimated relative force accuracy = 4.8493334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 397 0.10749259 -3.2401001 -7175.9852 -7175.492 -10593.69 -2.2040884e-10 -0.014518314 -3.9048481e-10 -74.718485 -7082.1468 -7081.66 -10455.159 -2.1752661e-10 -0.014328462 -3.8537854e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6814975 -1.5477759 -2.2897739) to (2.6814975 1.5477759 2.2897739) with tilt (-3.2672071e-17 -2.308171e-05 -2.0400195e-16) triclinic box = (-2.6814975 -1.548162 -2.2897739) to (2.6814975 1.548162 2.2897739) with tilt (-3.2672071e-17 -2.308171e-05 -2.0400195e-16) triclinic box = (-2.6814975 -1.548162 -2.2903452) to (2.6814975 1.548162 2.2903452) with tilt (-3.2672071e-17 -2.308171e-05 -2.0400195e-16) triclinic box = (-2.6814975 -1.548162 -2.2903452) to (2.6814975 1.548162 2.2903452) with tilt (-3.2680223e-17 -2.308171e-05 -2.0400195e-16) triclinic box = (-2.6814975 -1.548162 -2.2903452) to (2.6814975 1.548162 2.2903452) with tilt (-3.2680223e-17 -2.3087469e-05 -2.0400195e-16) triclinic box = (-2.6814975 -1.548162 -2.2903452) to (2.6814975 1.548162 2.2903452) with tilt (-3.2680223e-17 -2.3087469e-05 -2.0405285e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30560999 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011839764 estimated relative force accuracy = 3.5655098e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.12049917 -3.2400654 -8092.7592 -8092.3246 -12696.102 -3.2137533e-10 -0.028623877 -3.4134468e-10 -74.717683 -7986.9324 -7986.5034 -12530.079 -3.1717279e-10 -0.02824957 -3.3688101e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6821663 -1.548162 -2.2903452) to (2.6821663 1.548162 2.2903452) with tilt (-3.2680223e-17 -2.3087469e-05 -2.0405285e-16) triclinic box = (-2.6821663 -1.5485482 -2.2903452) to (2.6821663 1.5485482 2.2903452) with tilt (-3.2680223e-17 -2.3087469e-05 -2.0405285e-16) triclinic box = (-2.6821663 -1.5485482 -2.2909165) to (2.6821663 1.5485482 2.2909165) with tilt (-3.2680223e-17 -2.3087469e-05 -2.0405285e-16) triclinic box = (-2.6821663 -1.5485482 -2.2909165) to (2.6821663 1.5485482 2.2909165) with tilt (-3.2688375e-17 -2.3087469e-05 -2.0405285e-16) triclinic box = (-2.6821663 -1.5485482 -2.2909165) to (2.6821663 1.5485482 2.2909165) with tilt (-3.2688375e-17 -2.3093228e-05 -2.0405285e-16) triclinic box = (-2.6821663 -1.5485482 -2.2909165) to (2.6821663 1.5485482 2.2909165) with tilt (-3.2688375e-17 -2.3093228e-05 -2.0410375e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30559784 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011846158 estimated relative force accuracy = 3.5674353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.1335044 -3.2400329 -9006.6624 -9006.2234 -14794.214 -1.2411525e-10 -0.027202616 -1.7499777e-10 -74.716935 -8888.8846 -8888.4514 -14600.754 -1.2249223e-10 -0.026846895 -1.7270937e-10 Loop time of 7.22e-07 on 1 procs for 0 steps with 10 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6828352 -1.5485482 -2.2909165) to (2.6828352 1.5485482 2.2909165) with tilt (-3.2688375e-17 -2.3093228e-05 -2.0410375e-16) triclinic box = (-2.6828352 -1.5489344 -2.2909165) to (2.6828352 1.5489344 2.2909165) with tilt (-3.2688375e-17 -2.3093228e-05 -2.0410375e-16) triclinic box = (-2.6828352 -1.5489344 -2.2914878) to (2.6828352 1.5489344 2.2914878) with tilt (-3.2688375e-17 -2.3093228e-05 -2.0410375e-16) triclinic box = (-2.6828352 -1.5489344 -2.2914878) to (2.6828352 1.5489344 2.2914878) with tilt (-3.2696527e-17 -2.3093228e-05 -2.0410375e-16) triclinic box = (-2.6828352 -1.5489344 -2.2914878) to (2.6828352 1.5489344 2.2914878) with tilt (-3.2696527e-17 -2.3098987e-05 -2.0410375e-16) triclinic box = (-2.6828352 -1.5489344 -2.2914878) to (2.6828352 1.5489344 2.2914878) with tilt (-3.2696527e-17 -2.3098987e-05 -2.0415465e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30558569 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011852558 estimated relative force accuracy = 3.5693626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.14650894 -3.2399905 -9914.6343 -9914.1825 -16885.991 -3.9815045e-10 -0.03334147 -5.0176651e-10 -74.715956 -9784.9833 -9784.5374 -16665.178 -3.9294394e-10 -0.032905472 -4.9520504e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6835041 -1.5489344 -2.2914878) to (2.6835041 1.5489344 2.2914878) with tilt (-3.2696527e-17 -2.3098987e-05 -2.0415465e-16) triclinic box = (-2.6835041 -1.5493206 -2.2914878) to (2.6835041 1.5493206 2.2914878) with tilt (-3.2696527e-17 -2.3098987e-05 -2.0415465e-16) triclinic box = (-2.6835041 -1.5493206 -2.2920591) to (2.6835041 1.5493206 2.2920591) with tilt (-3.2696527e-17 -2.3098987e-05 -2.0415465e-16) triclinic box = (-2.6835041 -1.5493206 -2.2920591) to (2.6835041 1.5493206 2.2920591) with tilt (-3.2704678e-17 -2.3098987e-05 -2.0415465e-16) triclinic box = (-2.6835041 -1.5493206 -2.2920591) to (2.6835041 1.5493206 2.2920591) with tilt (-3.2704678e-17 -2.3104746e-05 -2.0415465e-16) triclinic box = (-2.6835041 -1.5493206 -2.2920591) to (2.6835041 1.5493206 2.2920591) with tilt (-3.2704678e-17 -2.3104746e-05 -2.0420555e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557354 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011858964 estimated relative force accuracy = 3.5712917e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.15951493 -3.2399432 -10818.375 -10817.889 -18972.2 -1.0940314e-10 -0.024185818 -6.4184666e-10 -74.714865 -10676.906 -10676.426 -18724.106 -1.0797251e-10 -0.023869547 -6.334534e-10 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6841729 -1.5493206 -2.2920591) to (2.6841729 1.5493206 2.2920591) with tilt (-3.2704678e-17 -2.3104746e-05 -2.0420555e-16) triclinic box = (-2.6841729 -1.5497067 -2.2920591) to (2.6841729 1.5497067 2.2920591) with tilt (-3.2704678e-17 -2.3104746e-05 -2.0420555e-16) triclinic box = (-2.6841729 -1.5497067 -2.2926304) to (2.6841729 1.5497067 2.2926304) with tilt (-3.2704678e-17 -2.3104746e-05 -2.0420555e-16) triclinic box = (-2.6841729 -1.5497067 -2.2926304) to (2.6841729 1.5497067 2.2926304) with tilt (-3.271283e-17 -2.3104746e-05 -2.0420555e-16) triclinic box = (-2.6841729 -1.5497067 -2.2926304) to (2.6841729 1.5497067 2.2926304) with tilt (-3.271283e-17 -2.3110505e-05 -2.0420555e-16) triclinic box = (-2.6841729 -1.5497067 -2.2926304) to (2.6841729 1.5497067 2.2926304) with tilt (-3.271283e-17 -2.3110505e-05 -2.0425645e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3055614 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011865375 estimated relative force accuracy = 3.5732225e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.17251895 -3.239894 -11717.666 -11717.235 -21052.362 -6.369157e-11 -0.046453853 -2.8609241e-10 -74.71373 -11564.437 -11564.012 -20777.066 -6.2858692e-11 -0.045846388 -2.8235126e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6848418 -1.5497067 -2.2926304) to (2.6848418 1.5497067 2.2926304) with tilt (-3.271283e-17 -2.3110505e-05 -2.0425645e-16) triclinic box = (-2.6848418 -1.5500929 -2.2926304) to (2.6848418 1.5500929 2.2926304) with tilt (-3.271283e-17 -2.3110505e-05 -2.0425645e-16) triclinic box = (-2.6848418 -1.5500929 -2.2932017) to (2.6848418 1.5500929 2.2932017) with tilt (-3.271283e-17 -2.3110505e-05 -2.0425645e-16) triclinic box = (-2.6848418 -1.5500929 -2.2932017) to (2.6848418 1.5500929 2.2932017) with tilt (-3.2720982e-17 -2.3110505e-05 -2.0425645e-16) triclinic box = (-2.6848418 -1.5500929 -2.2932017) to (2.6848418 1.5500929 2.2932017) with tilt (-3.2720982e-17 -2.3116264e-05 -2.0425645e-16) triclinic box = (-2.6848418 -1.5500929 -2.2932017) to (2.6848418 1.5500929 2.2932017) with tilt (-3.2720982e-17 -2.3116264e-05 -2.0430735e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30554925 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011871793 estimated relative force accuracy = 3.5751551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.18552253 -3.2398404 -12611.944 -12611.455 -23126.9 -3.4159744e-10 -0.035100944 -8.6914777e-10 -74.712495 -12447.021 -12446.538 -22824.476 -3.3713046e-10 -0.034641939 -8.5778216e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6855107 -1.5500929 -2.2932017) to (2.6855107 1.5500929 2.2932017) with tilt (-3.2720982e-17 -2.3116264e-05 -2.0430735e-16) triclinic box = (-2.6855107 -1.5504791 -2.2932017) to (2.6855107 1.5504791 2.2932017) with tilt (-3.2720982e-17 -2.3116264e-05 -2.0430735e-16) triclinic box = (-2.6855107 -1.5504791 -2.293773) to (2.6855107 1.5504791 2.293773) with tilt (-3.2720982e-17 -2.3116264e-05 -2.0430735e-16) triclinic box = (-2.6855107 -1.5504791 -2.293773) to (2.6855107 1.5504791 2.293773) with tilt (-3.2729133e-17 -2.3116264e-05 -2.0430735e-16) triclinic box = (-2.6855107 -1.5504791 -2.293773) to (2.6855107 1.5504791 2.293773) with tilt (-3.2729133e-17 -2.3122023e-05 -2.0430735e-16) triclinic box = (-2.6855107 -1.5504791 -2.293773) to (2.6855107 1.5504791 2.293773) with tilt (-3.2729133e-17 -2.3122023e-05 -2.0435825e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30553711 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011878216 estimated relative force accuracy = 3.5770895e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.19852637 -3.2397783 -13500.959 -13500.488 -25195.772 -2.7482672e-11 -0.046564867 -3.9841824e-10 -74.711063 -13324.411 -13323.946 -24866.294 -2.7123288e-11 -0.045955951 -3.9320823e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6861796 -1.5504791 -2.293773) to (2.6861796 1.5504791 2.293773) with tilt (-3.2729133e-17 -2.3122023e-05 -2.0435825e-16) triclinic box = (-2.6861796 -1.5508653 -2.293773) to (2.6861796 1.5508653 2.293773) with tilt (-3.2729133e-17 -2.3122023e-05 -2.0435825e-16) triclinic box = (-2.6861796 -1.5508653 -2.2943443) to (2.6861796 1.5508653 2.2943443) with tilt (-3.2729133e-17 -2.3122023e-05 -2.0435825e-16) triclinic box = (-2.6861796 -1.5508653 -2.2943443) to (2.6861796 1.5508653 2.2943443) with tilt (-3.2737285e-17 -2.3122023e-05 -2.0435825e-16) triclinic box = (-2.6861796 -1.5508653 -2.2943443) to (2.6861796 1.5508653 2.2943443) with tilt (-3.2737285e-17 -2.3127782e-05 -2.0435825e-16) triclinic box = (-2.6861796 -1.5508653 -2.2943443) to (2.6861796 1.5508653 2.2943443) with tilt (-3.2737285e-17 -2.3127782e-05 -2.0440914e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30552496 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011884646 estimated relative force accuracy = 3.5790257e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.21153044 -3.2397132 -14385.955 -14385.513 -27258.665 -9.6129785e-11 -0.049743172 -5.3329526e-10 -74.709561 -14197.834 -14197.397 -26902.211 -9.4872721e-11 -0.049092694 -5.263215e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6868484 -1.5508653 -2.2943443) to (2.6868484 1.5508653 2.2943443) with tilt (-3.2737285e-17 -2.3127782e-05 -2.0440914e-16) triclinic box = (-2.6868484 -1.5512514 -2.2943443) to (2.6868484 1.5512514 2.2943443) with tilt (-3.2737285e-17 -2.3127782e-05 -2.0440914e-16) triclinic box = (-2.6868484 -1.5512514 -2.2949156) to (2.6868484 1.5512514 2.2949156) with tilt (-3.2737285e-17 -2.3127782e-05 -2.0440914e-16) triclinic box = (-2.6868484 -1.5512514 -2.2949156) to (2.6868484 1.5512514 2.2949156) with tilt (-3.2745437e-17 -2.3127782e-05 -2.0440914e-16) triclinic box = (-2.6868484 -1.5512514 -2.2949156) to (2.6868484 1.5512514 2.2949156) with tilt (-3.2745437e-17 -2.3133541e-05 -2.0440914e-16) triclinic box = (-2.6868484 -1.5512514 -2.2949156) to (2.6868484 1.5512514 2.2949156) with tilt (-3.2745437e-17 -2.3133541e-05 -2.0446004e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30551282 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011891081 estimated relative force accuracy = 3.5809637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.22453353 -3.2396476 -15266.437 -15265.969 -29316.388 6.8129895e-11 -0.060257836 -6.552484e-10 -74.708049 -15066.802 -15066.34 -28933.025 6.7238978e-11 -0.05946986 -6.4667989e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6875173 -1.5512514 -2.2949156) to (2.6875173 1.5512514 2.2949156) with tilt (-3.2745437e-17 -2.3133541e-05 -2.0446004e-16) triclinic box = (-2.6875173 -1.5516376 -2.2949156) to (2.6875173 1.5516376 2.2949156) with tilt (-3.2745437e-17 -2.3133541e-05 -2.0446004e-16) triclinic box = (-2.6875173 -1.5516376 -2.2954869) to (2.6875173 1.5516376 2.2954869) with tilt (-3.2745437e-17 -2.3133541e-05 -2.0446004e-16) triclinic box = (-2.6875173 -1.5516376 -2.2954869) to (2.6875173 1.5516376 2.2954869) with tilt (-3.2753589e-17 -2.3133541e-05 -2.0446004e-16) triclinic box = (-2.6875173 -1.5516376 -2.2954869) to (2.6875173 1.5516376 2.2954869) with tilt (-3.2753589e-17 -2.3139299e-05 -2.0446004e-16) triclinic box = (-2.6875173 -1.5516376 -2.2954869) to (2.6875173 1.5516376 2.2954869) with tilt (-3.2753589e-17 -2.3139299e-05 -2.0451094e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30550068 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011897522 estimated relative force accuracy = 3.5829034e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.23753534 -3.239572 -16141.278 -16140.815 -31367.855 -1.3641983e-10 -0.051834136 -5.0992789e-10 -74.706306 -15930.202 -15929.746 -30957.666 -1.346359e-10 -0.051156315 -5.0325969e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6881862 -1.5516376 -2.2954869) to (2.6881862 1.5516376 2.2954869) with tilt (-3.2753589e-17 -2.3139299e-05 -2.0451094e-16) triclinic box = (-2.6881862 -1.5520238 -2.2954869) to (2.6881862 1.5520238 2.2954869) with tilt (-3.2753589e-17 -2.3139299e-05 -2.0451094e-16) triclinic box = (-2.6881862 -1.5520238 -2.2960582) to (2.6881862 1.5520238 2.2960582) with tilt (-3.2753589e-17 -2.3139299e-05 -2.0451094e-16) triclinic box = (-2.6881862 -1.5520238 -2.2960582) to (2.6881862 1.5520238 2.2960582) with tilt (-3.276174e-17 -2.3139299e-05 -2.0451094e-16) triclinic box = (-2.6881862 -1.5520238 -2.2960582) to (2.6881862 1.5520238 2.2960582) with tilt (-3.276174e-17 -2.3145058e-05 -2.0451094e-16) triclinic box = (-2.6881862 -1.5520238 -2.2960582) to (2.6881862 1.5520238 2.2960582) with tilt (-3.276174e-17 -2.3145058e-05 -2.0456184e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.301134 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016205544 estimated relative force accuracy = 4.8802514e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 397 0.25053726 -3.2394808 -17006.205 -17005.737 -33414.462 -1.4201941e-10 -0.047937785 -4.3184614e-10 -74.704203 -16783.819 -16783.358 -32977.51 -1.4016226e-10 -0.047310915 -4.26199e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.688855 -1.5520238 -2.2960582) to (2.688855 1.5520238 2.2960582) with tilt (-3.276174e-17 -2.3145058e-05 -2.0456184e-16) triclinic box = (-2.688855 -1.5524099 -2.2960582) to (2.688855 1.5524099 2.2960582) with tilt (-3.276174e-17 -2.3145058e-05 -2.0456184e-16) triclinic box = (-2.688855 -1.5524099 -2.2966295) to (2.688855 1.5524099 2.2966295) with tilt (-3.276174e-17 -2.3145058e-05 -2.0456184e-16) triclinic box = (-2.688855 -1.5524099 -2.2966295) to (2.688855 1.5524099 2.2966295) with tilt (-3.2769892e-17 -2.3145058e-05 -2.0456184e-16) triclinic box = (-2.688855 -1.5524099 -2.2966295) to (2.688855 1.5524099 2.2966295) with tilt (-3.2769892e-17 -2.3150817e-05 -2.0456184e-16) triclinic box = (-2.688855 -1.5524099 -2.2966295) to (2.688855 1.5524099 2.2966295) with tilt (-3.2769892e-17 -2.3150817e-05 -2.0461274e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30547641 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011910422 estimated relative force accuracy = 3.5867883e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 397 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 397 0.26354084 -3.2393985 -17870.781 -17870.368 -35454.011 -4.225492e-10 -0.058253836 -3.1323844e-10 -74.702305 -17637.09 -17636.682 -34990.389 -4.1702364e-10 -0.057492066 -3.0914231e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7326 ave 7326 max 7326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7326 Ave neighs/atom = 732.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 326.10376369408476194 found at scale 1.0004999999999999449 at step number 2 Changing box ... triclinic box = (-2.6768154 -1.5524099 -2.2966295) to (2.6768154 1.5524099 2.2966295) with tilt (-3.2769892e-17 -2.3150817e-05 -2.0461274e-16) triclinic box = (-2.6768154 -1.5454588 -2.2966295) to (2.6768154 1.5454588 2.2966295) with tilt (-3.2769892e-17 -2.3150817e-05 -2.0461274e-16) triclinic box = (-2.6768154 -1.5454588 -2.2863461) to (2.6768154 1.5454588 2.2863461) with tilt (-3.2769892e-17 -2.3150817e-05 -2.0461274e-16) triclinic box = (-2.6768154 -1.5454588 -2.2863461) to (2.6768154 1.5454588 2.2863461) with tilt (-3.2623161e-17 -2.3150817e-05 -2.0461274e-16) triclinic box = (-2.6768154 -1.5454588 -2.2863461) to (2.6768154 1.5454588 2.2863461) with tilt (-3.2623161e-17 -2.3047157e-05 -2.0461274e-16) triclinic box = (-2.6768154 -1.5454588 -2.2863461) to (2.6768154 1.5454588 2.2863461) with tilt (-3.2623161e-17 -2.3047157e-05 -2.0369656e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569511 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011795173 estimated relative force accuracy = 3.5520812e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 397 Per MPI rank memory allocation (min/avg/max) = 8.062 | 8.062 | 8.062 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 397 0 -3.2402047 -1569.0825 -1568.5613 2146.3699 -2.4114768e-10 -0.0049906742 -5.1124461e-10 -74.720896 -1548.5641 -1548.0496 2118.3024 -2.3799426e-10 -0.0049254125 -5.045592e-10 407 0 -3.2402137 -330.1121 -329.92357 145.12622 8.3804856e-11 -0.021000147 -2.4547136e-10 -74.721104 -325.79531 -325.60925 143.22845 8.2708962e-11 -0.020725534 -2.422614e-10 Loop time of 0.016597 on 1 procs for 10 steps with 10 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.7208959801935 -74.7211041944664 -74.7211041944664 Force two-norm initial, final = 3.3566381 0.52996025 Force max component initial, final = 2.3298889 0.35948262 Final line search alpha, max atom move = 2.7165778e-07 9.765625e-08 Iterations, force evaluations = 10 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0058085 | 0.0058085 | 0.0058085 | 0.0 | 35.00 Bond | 1.2634e-05 | 1.2634e-05 | 1.2634e-05 | 0.0 | 0.08 Kspace | 0.0035456 | 0.0035456 | 0.0035456 | 0.0 | 21.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.084e-06 | 6.084e-06 | 6.084e-06 | 0.0 | 0.04 Other | | 0.006552 | | | 39.48 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 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) = 0.30570035 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011794523 estimated relative force accuracy = 3.5518855e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 407 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) = 6.937 | 6.937 | 6.937 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 407 0.050575019 -3.2402137 -330.11097 -329.92243 138.03486 5.7692862e-12 -0.023175052 4.9809462e-11 -74.721104 -325.7942 -325.60812 136.22981 5.6938427e-12 -0.022871998 4.9158117e-11 427 0.00309815 -3.2402311 204.01776 204.26504 5542.8568 -1.2869562e-10 0.063949639 1.5063234e-11 -74.721504 201.34987 201.59392 5470.3743 -1.270127e-10 0.063113386 1.4866257e-11 Loop time of 0.00625638 on 1 procs for 20 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7211041769036 -74.7214932816806 -74.7215040096089 Force two-norm initial, final = 2.7490015 0.20089494 Force max component initial, final = 1.1662877 0.071445037 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 20 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0034618 | 0.0034618 | 0.0034618 | 0.0 | 55.33 Bond | 8.18e-06 | 8.18e-06 | 8.18e-06 | 0.0 | 0.13 Kspace | 0.0022752 | 0.0022752 | 0.0022752 | 0.0 | 36.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043116 | 0.00043116 | 0.00043116 | 0.0 | 6.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.007e-05 | | | 1.28 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 8 =========================== Changing box ... triclinic box = (-2.6619597 -1.5446053 -2.2873427) to (2.6619597 1.5446053 2.2873427) with tilt (-4.0084639e-16 -2.3125965e-05 -6.4290956e-16) triclinic box = (-2.6619597 -1.5368823 -2.2873427) to (2.6619597 1.5368823 2.2873427) with tilt (-4.0084639e-16 -2.3125965e-05 -6.4290956e-16) triclinic box = (-2.6619597 -1.5368823 -2.275906) to (2.6619597 1.5368823 2.275906) with tilt (-4.0084639e-16 -2.3125965e-05 -6.4290956e-16) triclinic box = (-2.6619597 -1.5368823 -2.275906) to (2.6619597 1.5368823 2.275906) with tilt (-3.9884216e-16 -2.3125965e-05 -6.4290956e-16) triclinic box = (-2.6619597 -1.5368823 -2.275906) to (2.6619597 1.5368823 2.275906) with tilt (-3.9884216e-16 -2.3010336e-05 -6.4290956e-16) triclinic box = (-2.6619597 -1.5368823 -2.275906) to (2.6619597 1.5368823 2.275906) with tilt (-3.9884216e-16 -2.3010336e-05 -6.3969501e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30155677 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015850968 estimated relative force accuracy = 4.773472e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 427 0.25717668 -3.2391709 20375.054 20375.368 49759.06 1.846574e-10 0.12117429 -1.2133578e-11 -74.697056 20108.615 20108.924 49108.374 1.8224268e-10 0.11958973 -1.197491e-11 Loop time of 1.032e-06 on 1 procs for 0 steps with 10 atoms 193.8% 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 | | 1.032e-06 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7542 ave 7542 max 7542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7542 Ave neighs/atom = 754.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6626285 -1.5368823 -2.275906) to (2.6626285 1.5368823 2.275906) with tilt (-3.9884216e-16 -2.3010336e-05 -6.3969501e-16) triclinic box = (-2.6626285 -1.5372684 -2.275906) to (2.6626285 1.5372684 2.275906) with tilt (-3.9884216e-16 -2.3010336e-05 -6.3969501e-16) triclinic box = (-2.6626285 -1.5372684 -2.2764778) to (2.6626285 1.5372684 2.2764778) with tilt (-3.9884216e-16 -2.3010336e-05 -6.3969501e-16) triclinic box = (-2.6626285 -1.5372684 -2.2764778) to (2.6626285 1.5372684 2.2764778) with tilt (-3.9894237e-16 -2.3010336e-05 -6.3969501e-16) triclinic box = (-2.6626285 -1.5372684 -2.2764778) to (2.6626285 1.5372684 2.2764778) with tilt (-3.9894237e-16 -2.3016117e-05 -6.3969501e-16) triclinic box = (-2.6626285 -1.5372684 -2.2764778) to (2.6626285 1.5372684 2.2764778) with tilt (-3.9894237e-16 -2.3016117e-05 -6.3985574e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3059319 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011674936 estimated relative force accuracy = 3.5158724e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.24416056 -3.2392774 19312.413 19312.733 47488.02 2.1994766e-10 0.12195449 -3.0073008e-10 -74.699511 19059.87 19060.185 46867.032 2.1707146e-10 0.12035972 -2.9679751e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6632974 -1.5372684 -2.2764778) to (2.6632974 1.5372684 2.2764778) with tilt (-3.9894237e-16 -2.3016117e-05 -6.3985574e-16) triclinic box = (-2.6632974 -1.5376546 -2.2764778) to (2.6632974 1.5376546 2.2764778) with tilt (-3.9894237e-16 -2.3016117e-05 -6.3985574e-16) triclinic box = (-2.6632974 -1.5376546 -2.2770497) to (2.6632974 1.5376546 2.2770497) with tilt (-3.9894237e-16 -2.3016117e-05 -6.3985574e-16) triclinic box = (-2.6632974 -1.5376546 -2.2770497) to (2.6632974 1.5376546 2.2770497) with tilt (-3.9904258e-16 -2.3016117e-05 -6.3985574e-16) triclinic box = (-2.6632974 -1.5376546 -2.2770497) to (2.6632974 1.5376546 2.2770497) with tilt (-3.9904258e-16 -2.3021899e-05 -6.3985574e-16) triclinic box = (-2.6632974 -1.5376546 -2.2770497) to (2.6632974 1.5376546 2.2770497) with tilt (-3.9904258e-16 -2.3021899e-05 -6.4001646e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3059197 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011681177 estimated relative force accuracy = 3.5177516e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.23114552 -3.2393733 18257.759 18258.078 45222.409 4.4886016e-11 0.11406593 3.9169566e-10 -74.701724 18019.007 18019.322 44631.048 4.4299053e-11 0.11257432 3.8657356e-10 Loop time of 8.01e-07 on 1 procs for 0 steps with 10 atoms 249.7% 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 | | 8.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6639662 -1.5376546 -2.2770497) to (2.6639662 1.5376546 2.2770497) with tilt (-3.9904258e-16 -2.3021899e-05 -6.4001646e-16) triclinic box = (-2.6639662 -1.5380407 -2.2770497) to (2.6639662 1.5380407 2.2770497) with tilt (-3.9904258e-16 -2.3021899e-05 -6.4001646e-16) triclinic box = (-2.6639662 -1.5380407 -2.2776215) to (2.6639662 1.5380407 2.2776215) with tilt (-3.9904258e-16 -2.3021899e-05 -6.4001646e-16) triclinic box = (-2.6639662 -1.5380407 -2.2776215) to (2.6639662 1.5380407 2.2776215) with tilt (-3.991428e-16 -2.3021899e-05 -6.4001646e-16) triclinic box = (-2.6639662 -1.5380407 -2.2776215) to (2.6639662 1.5380407 2.2776215) with tilt (-3.991428e-16 -2.302768e-05 -6.4001646e-16) triclinic box = (-2.6639662 -1.5380407 -2.2776215) to (2.6639662 1.5380407 2.2776215) with tilt (-3.991428e-16 -2.302768e-05 -6.4017719e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590749 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011687423 estimated relative force accuracy = 3.5196327e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.21813091 -3.2394643 17208.454 17208.751 42963.654 1.9661343e-10 0.13088636 2.3747674e-10 -74.703823 16983.423 16983.717 42401.83 1.9404237e-10 0.12917479 2.3437132e-10 Loop time of 7.62e-07 on 1 procs for 0 steps with 10 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.664635 -1.5380407 -2.2776215) to (2.664635 1.5380407 2.2776215) with tilt (-3.991428e-16 -2.302768e-05 -6.4017719e-16) triclinic box = (-2.664635 -1.5384269 -2.2776215) to (2.664635 1.5384269 2.2776215) with tilt (-3.991428e-16 -2.302768e-05 -6.4017719e-16) triclinic box = (-2.664635 -1.5384269 -2.2781933) to (2.664635 1.5384269 2.2781933) with tilt (-3.991428e-16 -2.302768e-05 -6.4017719e-16) triclinic box = (-2.664635 -1.5384269 -2.2781933) to (2.664635 1.5384269 2.2781933) with tilt (-3.9924301e-16 -2.302768e-05 -6.4017719e-16) triclinic box = (-2.664635 -1.5384269 -2.2781933) to (2.664635 1.5384269 2.2781933) with tilt (-3.9924301e-16 -2.3033462e-05 -6.4017719e-16) triclinic box = (-2.664635 -1.5384269 -2.2781933) to (2.664635 1.5384269 2.2781933) with tilt (-3.9924301e-16 -2.3033462e-05 -6.4033792e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058953 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011693675 estimated relative force accuracy = 3.5215155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.20511679 -3.239554 16163.985 16164.326 40711.785 -3.2417672e-11 0.12276609 1.4373318e-10 -74.705891 15952.613 15952.949 40179.408 -3.1993755e-11 0.12116071 1.4185361e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6653039 -1.5384269 -2.2781933) to (2.6653039 1.5384269 2.2781933) with tilt (-3.9924301e-16 -2.3033462e-05 -6.4033792e-16) triclinic box = (-2.6653039 -1.538813 -2.2781933) to (2.6653039 1.538813 2.2781933) with tilt (-3.9924301e-16 -2.3033462e-05 -6.4033792e-16) triclinic box = (-2.6653039 -1.538813 -2.2787652) to (2.6653039 1.538813 2.2787652) with tilt (-3.9924301e-16 -2.3033462e-05 -6.4033792e-16) triclinic box = (-2.6653039 -1.538813 -2.2787652) to (2.6653039 1.538813 2.2787652) with tilt (-3.9934322e-16 -2.3033462e-05 -6.4033792e-16) triclinic box = (-2.6653039 -1.538813 -2.2787652) to (2.6653039 1.538813 2.2787652) with tilt (-3.9934322e-16 -2.3039243e-05 -6.4033792e-16) triclinic box = (-2.6653039 -1.538813 -2.2787652) to (2.6653039 1.538813 2.2787652) with tilt (-3.9934322e-16 -2.3039243e-05 -6.4049865e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058831 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011699933 estimated relative force accuracy = 3.5234002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.19210294 -3.2396376 15125.256 15125.611 38465.626 7.9596106e-11 0.12026336 6.5425936e-11 -74.707817 14927.467 14927.817 37962.621 7.8555249e-11 0.11869071 6.4570378e-11 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6659727 -1.538813 -2.2787652) to (2.6659727 1.538813 2.2787652) with tilt (-3.9934322e-16 -2.3039243e-05 -6.4049865e-16) triclinic box = (-2.6659727 -1.5391992 -2.2787652) to (2.6659727 1.5391992 2.2787652) with tilt (-3.9934322e-16 -2.3039243e-05 -6.4049865e-16) triclinic box = (-2.6659727 -1.5391992 -2.279337) to (2.6659727 1.5391992 2.279337) with tilt (-3.9934322e-16 -2.3039243e-05 -6.4049865e-16) triclinic box = (-2.6659727 -1.5391992 -2.279337) to (2.6659727 1.5391992 2.279337) with tilt (-3.9944343e-16 -2.3039243e-05 -6.4049865e-16) triclinic box = (-2.6659727 -1.5391992 -2.279337) to (2.6659727 1.5391992 2.279337) with tilt (-3.9944343e-16 -2.3045025e-05 -6.4049865e-16) triclinic box = (-2.6659727 -1.5391992 -2.279337) to (2.6659727 1.5391992 2.279337) with tilt (-3.9944343e-16 -2.3045025e-05 -6.4065937e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058709 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011706198 estimated relative force accuracy = 3.5252866e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.17908972 -3.2397147 14092.052 14092.335 36225.903 6.6832959e-11 0.10012288 -6.813912e-11 -74.709597 13907.774 13908.053 35752.186 6.5959003e-11 0.098813596 -6.7248083e-11 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6666415 -1.5391992 -2.279337) to (2.6666415 1.5391992 2.279337) with tilt (-3.9944343e-16 -2.3045025e-05 -6.4065937e-16) triclinic box = (-2.6666415 -1.5395853 -2.279337) to (2.6666415 1.5395853 2.279337) with tilt (-3.9944343e-16 -2.3045025e-05 -6.4065937e-16) triclinic box = (-2.6666415 -1.5395853 -2.2799089) to (2.6666415 1.5395853 2.2799089) with tilt (-3.9944343e-16 -2.3045025e-05 -6.4065937e-16) triclinic box = (-2.6666415 -1.5395853 -2.2799089) to (2.6666415 1.5395853 2.2799089) with tilt (-3.9954364e-16 -2.3045025e-05 -6.4065937e-16) triclinic box = (-2.6666415 -1.5395853 -2.2799089) to (2.6666415 1.5395853 2.2799089) with tilt (-3.9954364e-16 -2.3050806e-05 -6.4065937e-16) triclinic box = (-2.6666415 -1.5395853 -2.2799089) to (2.6666415 1.5395853 2.2799089) with tilt (-3.9954364e-16 -2.3050806e-05 -6.408201e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3014793 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015914769 estimated relative force accuracy = 4.7926854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 427 0.16607692 -3.2397313 13088.779 13089.075 34000.686 1.0039245e-10 0.11407196 3.8847036e-10 -74.709978 12917.621 12917.913 33556.068 9.9079648e-11 0.11258027 3.8339043e-10 Loop time of 7.22e-07 on 1 procs for 0 steps with 10 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6673104 -1.5395853 -2.2799089) to (2.6673104 1.5395853 2.2799089) with tilt (-3.9954364e-16 -2.3050806e-05 -6.408201e-16) triclinic box = (-2.6673104 -1.5399715 -2.2799089) to (2.6673104 1.5399715 2.2799089) with tilt (-3.9954364e-16 -2.3050806e-05 -6.408201e-16) triclinic box = (-2.6673104 -1.5399715 -2.2804807) to (2.6673104 1.5399715 2.2804807) with tilt (-3.9954364e-16 -2.3050806e-05 -6.408201e-16) triclinic box = (-2.6673104 -1.5399715 -2.2804807) to (2.6673104 1.5399715 2.2804807) with tilt (-3.9964385e-16 -2.3050806e-05 -6.408201e-16) triclinic box = (-2.6673104 -1.5399715 -2.2804807) to (2.6673104 1.5399715 2.2804807) with tilt (-3.9964385e-16 -2.3056588e-05 -6.408201e-16) triclinic box = (-2.6673104 -1.5399715 -2.2804807) to (2.6673104 1.5399715 2.2804807) with tilt (-3.9964385e-16 -2.3056588e-05 -6.4098083e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584652 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011718744 estimated relative force accuracy = 3.5290649e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.15306331 -3.2397993 12067.575 12067.875 31775.532 2.054848e-10 0.099335667 2.7385057e-10 -74.711546 11909.771 11910.067 31360.012 2.0279773e-10 0.098036681 2.702695e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6679792 -1.5399715 -2.2804807) to (2.6679792 1.5399715 2.2804807) with tilt (-3.9964385e-16 -2.3056588e-05 -6.4098083e-16) triclinic box = (-2.6679792 -1.5403576 -2.2804807) to (2.6679792 1.5403576 2.2804807) with tilt (-3.9964385e-16 -2.3056588e-05 -6.4098083e-16) triclinic box = (-2.6679792 -1.5403576 -2.2810525) to (2.6679792 1.5403576 2.2810525) with tilt (-3.9964385e-16 -2.3056588e-05 -6.4098083e-16) triclinic box = (-2.6679792 -1.5403576 -2.2810525) to (2.6679792 1.5403576 2.2810525) with tilt (-3.9974406e-16 -2.3056588e-05 -6.4098083e-16) triclinic box = (-2.6679792 -1.5403576 -2.2810525) to (2.6679792 1.5403576 2.2810525) with tilt (-3.9974406e-16 -2.3062369e-05 -6.4098083e-16) triclinic box = (-2.6679792 -1.5403576 -2.2810525) to (2.6679792 1.5403576 2.2810525) with tilt (-3.9974406e-16 -2.3062369e-05 -6.4114156e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30145716 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015933065 estimated relative force accuracy = 4.7981953e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 427 0.14005149 -3.2398632 11048.904 11049.186 29553.554 7.0460577e-11 0.1050396 2.2124184e-10 -74.713022 10904.42 10904.699 29167.09 6.9539183e-11 0.10366603 2.1834872e-10 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 297.6% 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 | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.668648 -1.5403576 -2.2810525) to (2.668648 1.5403576 2.2810525) with tilt (-3.9974406e-16 -2.3062369e-05 -6.4114156e-16) triclinic box = (-2.668648 -1.5407438 -2.2810525) to (2.668648 1.5407438 2.2810525) with tilt (-3.9974406e-16 -2.3062369e-05 -6.4114156e-16) triclinic box = (-2.668648 -1.5407438 -2.2816244) to (2.668648 1.5407438 2.2816244) with tilt (-3.9974406e-16 -2.3062369e-05 -6.4114156e-16) triclinic box = (-2.668648 -1.5407438 -2.2816244) to (2.668648 1.5407438 2.2816244) with tilt (-3.9984428e-16 -2.3062369e-05 -6.4114156e-16) triclinic box = (-2.668648 -1.5407438 -2.2816244) to (2.668648 1.5407438 2.2816244) with tilt (-3.9984428e-16 -2.3068151e-05 -6.4114156e-16) triclinic box = (-2.668648 -1.5407438 -2.2816244) to (2.668648 1.5407438 2.2816244) with tilt (-3.9984428e-16 -2.3068151e-05 -6.4130228e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30582214 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011731314 estimated relative force accuracy = 3.5328504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.12703898 -3.2399169 10039.775 10040.071 27343.448 1.1446545e-10 0.11007674 3.2118802e-11 -74.714258 9908.4874 9908.7801 26985.885 1.1296862e-10 0.10863729 3.1698793e-11 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6693169 -1.5407438 -2.2816244) to (2.6693169 1.5407438 2.2816244) with tilt (-3.9984428e-16 -2.3068151e-05 -6.4130228e-16) triclinic box = (-2.6693169 -1.5411299 -2.2816244) to (2.6693169 1.5411299 2.2816244) with tilt (-3.9984428e-16 -2.3068151e-05 -6.4130228e-16) triclinic box = (-2.6693169 -1.5411299 -2.2821962) to (2.6693169 1.5411299 2.2821962) with tilt (-3.9984428e-16 -2.3068151e-05 -6.4130228e-16) triclinic box = (-2.6693169 -1.5411299 -2.2821962) to (2.6693169 1.5411299 2.2821962) with tilt (-3.9994449e-16 -2.3068151e-05 -6.4130228e-16) triclinic box = (-2.6693169 -1.5411299 -2.2821962) to (2.6693169 1.5411299 2.2821962) with tilt (-3.9994449e-16 -2.3073932e-05 -6.4130228e-16) triclinic box = (-2.6693169 -1.5411299 -2.2821962) to (2.6693169 1.5411299 2.2821962) with tilt (-3.9994449e-16 -2.3073932e-05 -6.4146301e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580995 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011737608 estimated relative force accuracy = 3.5347459e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.11402699 -3.2399699 9033.1257 9033.4027 25136.322 -2.8974084e-11 0.0901094 2.188751e-10 -74.71548 8915.0019 8915.2753 24807.621 -2.8595198e-11 0.088931063 2.1601293e-10 Loop time of 7.81e-07 on 1 procs for 0 steps with 10 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6699857 -1.5411299 -2.2821962) to (2.6699857 1.5411299 2.2821962) with tilt (-3.9994449e-16 -2.3073932e-05 -6.4146301e-16) triclinic box = (-2.6699857 -1.5415161 -2.2821962) to (2.6699857 1.5415161 2.2821962) with tilt (-3.9994449e-16 -2.3073932e-05 -6.4146301e-16) triclinic box = (-2.6699857 -1.5415161 -2.282768) to (2.6699857 1.5415161 2.282768) with tilt (-3.9994449e-16 -2.3073932e-05 -6.4146301e-16) triclinic box = (-2.6699857 -1.5415161 -2.282768) to (2.6699857 1.5415161 2.282768) with tilt (-4.000447e-16 -2.3073932e-05 -6.4146301e-16) triclinic box = (-2.6699857 -1.5415161 -2.282768) to (2.6699857 1.5415161 2.282768) with tilt (-4.000447e-16 -2.3079714e-05 -6.4146301e-16) triclinic box = (-2.6699857 -1.5415161 -2.282768) to (2.6699857 1.5415161 2.282768) with tilt (-4.000447e-16 -2.3079714e-05 -6.4162374e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579777 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011743908 estimated relative force accuracy = 3.5366431e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.10101555 -3.2400189 8031.3848 8031.7164 22934.344 -3.4396169e-11 0.10325106 2.448566e-11 -74.716611 7926.3606 7926.6878 22634.437 -3.3946379e-11 0.10190087 2.4165468e-11 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6706545 -1.5415161 -2.282768) to (2.6706545 1.5415161 2.282768) with tilt (-4.000447e-16 -2.3079714e-05 -6.4162374e-16) triclinic box = (-2.6706545 -1.5419022 -2.282768) to (2.6706545 1.5419022 2.282768) with tilt (-4.000447e-16 -2.3079714e-05 -6.4162374e-16) triclinic box = (-2.6706545 -1.5419022 -2.2833399) to (2.6706545 1.5419022 2.2833399) with tilt (-4.000447e-16 -2.3079714e-05 -6.4162374e-16) triclinic box = (-2.6706545 -1.5419022 -2.2833399) to (2.6706545 1.5419022 2.2833399) with tilt (-4.0014491e-16 -2.3079714e-05 -6.4162374e-16) triclinic box = (-2.6706545 -1.5419022 -2.2833399) to (2.6706545 1.5419022 2.2833399) with tilt (-4.0014491e-16 -2.3085495e-05 -6.4162374e-16) triclinic box = (-2.6706545 -1.5419022 -2.2833399) to (2.6706545 1.5419022 2.2833399) with tilt (-4.0014491e-16 -2.3085495e-05 -6.4178446e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578558 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011750214 estimated relative force accuracy = 3.5385421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.088005581 -3.2400619 7035.1463 7035.4547 20738.639 6.5206462e-11 0.087000374 1.3706458e-10 -74.717604 6943.1496 6943.454 20467.446 6.4353774e-11 0.085862694 1.3527222e-10 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6713234 -1.5419022 -2.2833399) to (2.6713234 1.5419022 2.2833399) with tilt (-4.0014491e-16 -2.3085495e-05 -6.4178446e-16) triclinic box = (-2.6713234 -1.5422884 -2.2833399) to (2.6713234 1.5422884 2.2833399) with tilt (-4.0014491e-16 -2.3085495e-05 -6.4178446e-16) triclinic box = (-2.6713234 -1.5422884 -2.2839117) to (2.6713234 1.5422884 2.2839117) with tilt (-4.0014491e-16 -2.3085495e-05 -6.4178446e-16) triclinic box = (-2.6713234 -1.5422884 -2.2839117) to (2.6713234 1.5422884 2.2839117) with tilt (-4.0024512e-16 -2.3085495e-05 -6.4178446e-16) triclinic box = (-2.6713234 -1.5422884 -2.2839117) to (2.6713234 1.5422884 2.2839117) with tilt (-4.0024512e-16 -2.3091276e-05 -6.4178446e-16) triclinic box = (-2.6713234 -1.5422884 -2.2839117) to (2.6713234 1.5422884 2.2839117) with tilt (-4.0024512e-16 -2.3091276e-05 -6.4194519e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3057734 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011756526 estimated relative force accuracy = 3.5404429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.074993235 -3.2401 6043.5089 6043.7819 18549.32 2.9258468e-11 0.073912741 -3.3423882e-10 -74.718481 5964.4796 5964.749 18306.755 2.8875863e-11 0.072946203 -3.2986807e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6719922 -1.5422884 -2.2839117) to (2.6719922 1.5422884 2.2839117) with tilt (-4.0024512e-16 -2.3091276e-05 -6.4194519e-16) triclinic box = (-2.6719922 -1.5426745 -2.2839117) to (2.6719922 1.5426745 2.2839117) with tilt (-4.0024512e-16 -2.3091276e-05 -6.4194519e-16) triclinic box = (-2.6719922 -1.5426745 -2.2844835) to (2.6719922 1.5426745 2.2844835) with tilt (-4.0024512e-16 -2.3091276e-05 -6.4194519e-16) triclinic box = (-2.6719922 -1.5426745 -2.2844835) to (2.6719922 1.5426745 2.2844835) with tilt (-4.0034533e-16 -2.3091276e-05 -6.4194519e-16) triclinic box = (-2.6719922 -1.5426745 -2.2844835) to (2.6719922 1.5426745 2.2844835) with tilt (-4.0034533e-16 -2.3097058e-05 -6.4194519e-16) triclinic box = (-2.6719922 -1.5426745 -2.2844835) to (2.6719922 1.5426745 2.2844835) with tilt (-4.0034533e-16 -2.3097058e-05 -6.4210592e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30576122 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011762844 estimated relative force accuracy = 3.5423455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.061982937 -3.2401337 5057.4631 5057.7431 16366.469 2.1181801e-11 0.08574093 -1.7821162e-10 -74.719258 4991.328 4991.6043 16152.449 2.0904812e-11 0.084619718 -1.758812e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.672661 -1.5426745 -2.2844835) to (2.672661 1.5426745 2.2844835) with tilt (-4.0034533e-16 -2.3097058e-05 -6.4210592e-16) triclinic box = (-2.672661 -1.5430607 -2.2844835) to (2.672661 1.5430607 2.2844835) with tilt (-4.0034533e-16 -2.3097058e-05 -6.4210592e-16) triclinic box = (-2.672661 -1.5430607 -2.2850554) to (2.672661 1.5430607 2.2850554) with tilt (-4.0034533e-16 -2.3097058e-05 -6.4210592e-16) triclinic box = (-2.672661 -1.5430607 -2.2850554) to (2.672661 1.5430607 2.2850554) with tilt (-4.0044555e-16 -2.3097058e-05 -6.4210592e-16) triclinic box = (-2.672661 -1.5430607 -2.2850554) to (2.672661 1.5430607 2.2850554) with tilt (-4.0044555e-16 -2.3102839e-05 -6.4210592e-16) triclinic box = (-2.672661 -1.5430607 -2.2850554) to (2.672661 1.5430607 2.2850554) with tilt (-4.0044555e-16 -2.3102839e-05 -6.4226665e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574904 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011769168 estimated relative force accuracy = 3.54425e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.04897374 -3.2401628 4076.809 4077.0703 14189.395 1.8401774e-10 0.060823836 -1.1149094e-10 -74.719931 4023.4977 4023.7556 14003.844 1.8161139e-10 0.060028459 -1.10033e-10 Loop time of 8.32e-07 on 1 procs for 0 steps with 10 atoms 240.4% 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 | | 8.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6733299 -1.5430607 -2.2850554) to (2.6733299 1.5430607 2.2850554) with tilt (-4.0044555e-16 -2.3102839e-05 -6.4226665e-16) triclinic box = (-2.6733299 -1.5434468 -2.2850554) to (2.6733299 1.5434468 2.2850554) with tilt (-4.0044555e-16 -2.3102839e-05 -6.4226665e-16) triclinic box = (-2.6733299 -1.5434468 -2.2856272) to (2.6733299 1.5434468 2.2856272) with tilt (-4.0044555e-16 -2.3102839e-05 -6.4226665e-16) triclinic box = (-2.6733299 -1.5434468 -2.2856272) to (2.6733299 1.5434468 2.2856272) with tilt (-4.0054576e-16 -2.3102839e-05 -6.4226665e-16) triclinic box = (-2.6733299 -1.5434468 -2.2856272) to (2.6733299 1.5434468 2.2856272) with tilt (-4.0054576e-16 -2.3108621e-05 -6.4226665e-16) triclinic box = (-2.6733299 -1.5434468 -2.2856272) to (2.6733299 1.5434468 2.2856272) with tilt (-4.0054576e-16 -2.3108621e-05 -6.4242737e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573687 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011775498 estimated relative force accuracy = 3.5461561e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.035963975 -3.2401871 3100.8676 3101.1541 12018.672 3.3618292e-11 0.0835815 -1.7090237e-10 -74.720491 3060.3184 3060.6011 11861.507 3.3178674e-11 0.082488527 -1.6866753e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6739987 -1.5434468 -2.2856272) to (2.6739987 1.5434468 2.2856272) with tilt (-4.0054576e-16 -2.3108621e-05 -6.4242737e-16) triclinic box = (-2.6739987 -1.543833 -2.2856272) to (2.6739987 1.543833 2.2856272) with tilt (-4.0054576e-16 -2.3108621e-05 -6.4242737e-16) triclinic box = (-2.6739987 -1.543833 -2.286199) to (2.6739987 1.543833 2.286199) with tilt (-4.0054576e-16 -2.3108621e-05 -6.4242737e-16) triclinic box = (-2.6739987 -1.543833 -2.286199) to (2.6739987 1.543833 2.286199) with tilt (-4.0064597e-16 -2.3108621e-05 -6.4242737e-16) triclinic box = (-2.6739987 -1.543833 -2.286199) to (2.6739987 1.543833 2.286199) with tilt (-4.0064597e-16 -2.3114402e-05 -6.4242737e-16) triclinic box = (-2.6739987 -1.543833 -2.286199) to (2.6739987 1.543833 2.286199) with tilt (-4.0064597e-16 -2.3114402e-05 -6.425881e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572469 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011781833 estimated relative force accuracy = 3.5480641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.022954156 -3.2402054 2130.1682 2130.417 9853.9302 9.1410543e-11 0.063492358 7.233422e-11 -74.720912 2102.3126 2102.5581 9725.0729 9.0215192e-11 0.062662086 7.1388325e-11 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6746675 -1.543833 -2.286199) to (2.6746675 1.543833 2.286199) with tilt (-4.0064597e-16 -2.3114402e-05 -6.425881e-16) triclinic box = (-2.6746675 -1.5442191 -2.286199) to (2.6746675 1.5442191 2.286199) with tilt (-4.0064597e-16 -2.3114402e-05 -6.425881e-16) triclinic box = (-2.6746675 -1.5442191 -2.2867709) to (2.6746675 1.5442191 2.2867709) with tilt (-4.0064597e-16 -2.3114402e-05 -6.425881e-16) triclinic box = (-2.6746675 -1.5442191 -2.2867709) to (2.6746675 1.5442191 2.2867709) with tilt (-4.0074618e-16 -2.3114402e-05 -6.425881e-16) triclinic box = (-2.6746675 -1.5442191 -2.2867709) to (2.6746675 1.5442191 2.2867709) with tilt (-4.0074618e-16 -2.3120184e-05 -6.425881e-16) triclinic box = (-2.6746675 -1.5442191 -2.2867709) to (2.6746675 1.5442191 2.2867709) with tilt (-4.0074618e-16 -2.3120184e-05 -6.4274883e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571252 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011788175 estimated relative force accuracy = 3.5499739e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.0099462368 -3.2402184 1165.1343 1165.3593 7696.017 6.0624854e-11 0.071773674 2.8270679e-12 -74.721211 1149.8981 1150.1202 7595.3783 5.9832079e-11 0.070835109 2.7900991e-12 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6753364 -1.5442191 -2.2867709) to (2.6753364 1.5442191 2.2867709) with tilt (-4.0074618e-16 -2.3120184e-05 -6.4274883e-16) triclinic box = (-2.6753364 -1.5446053 -2.2867709) to (2.6753364 1.5446053 2.2867709) with tilt (-4.0074618e-16 -2.3120184e-05 -6.4274883e-16) triclinic box = (-2.6753364 -1.5446053 -2.2873427) to (2.6753364 1.5446053 2.2873427) with tilt (-4.0074618e-16 -2.3120184e-05 -6.4274883e-16) triclinic box = (-2.6753364 -1.5446053 -2.2873427) to (2.6753364 1.5446053 2.2873427) with tilt (-4.0084639e-16 -2.3120184e-05 -6.4274883e-16) triclinic box = (-2.6753364 -1.5446053 -2.2873427) to (2.6753364 1.5446053 2.2873427) with tilt (-4.0084639e-16 -2.3125965e-05 -6.4274883e-16) triclinic box = (-2.6753364 -1.5446053 -2.2873427) to (2.6753364 1.5446053 2.2873427) with tilt (-4.0084639e-16 -2.3125965e-05 -6.4290956e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30570035 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011794523 estimated relative force accuracy = 3.5518855e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.00309815 -3.2402311 204.01776 204.26504 5542.8568 -1.5357112e-11 0.063949629 -5.0192839e-11 -74.721504 201.34987 201.59392 5470.3743 -1.5156291e-11 0.063113377 -4.9536481e-11 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6760052 -1.5446053 -2.2873427) to (2.6760052 1.5446053 2.2873427) with tilt (-4.0084639e-16 -2.3125965e-05 -6.4290956e-16) triclinic box = (-2.6760052 -1.5449914 -2.2873427) to (2.6760052 1.5449914 2.2873427) with tilt (-4.0084639e-16 -2.3125965e-05 -6.4290956e-16) triclinic box = (-2.6760052 -1.5449914 -2.2879146) to (2.6760052 1.5449914 2.2879146) with tilt (-4.0084639e-16 -2.3125965e-05 -6.4290956e-16) triclinic box = (-2.6760052 -1.5449914 -2.2879146) to (2.6760052 1.5449914 2.2879146) with tilt (-4.009466e-16 -2.3125965e-05 -6.4290956e-16) triclinic box = (-2.6760052 -1.5449914 -2.2879146) to (2.6760052 1.5449914 2.2879146) with tilt (-4.009466e-16 -2.3131747e-05 -6.4290956e-16) triclinic box = (-2.6760052 -1.5449914 -2.2879146) to (2.6760052 1.5449914 2.2879146) with tilt (-4.009466e-16 -2.3131747e-05 -6.4307028e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568818 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011800876 estimated relative force accuracy = 3.5537988e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.016075616 -3.2402337 -751.42651 -751.15775 3396.7402 6.8207996e-11 0.059316444 -6.6322022e-11 -74.721565 -741.60031 -741.33506 3352.322 6.7316058e-11 0.058540779 -6.5454746e-11 Loop time of 7.61e-07 on 1 procs for 0 steps with 10 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6766741 -1.5449914 -2.2879146) to (2.6766741 1.5449914 2.2879146) with tilt (-4.009466e-16 -2.3131747e-05 -6.4307028e-16) triclinic box = (-2.6766741 -1.5453776 -2.2879146) to (2.6766741 1.5453776 2.2879146) with tilt (-4.009466e-16 -2.3131747e-05 -6.4307028e-16) triclinic box = (-2.6766741 -1.5453776 -2.2884864) to (2.6766741 1.5453776 2.2884864) with tilt (-4.009466e-16 -2.3131747e-05 -6.4307028e-16) triclinic box = (-2.6766741 -1.5453776 -2.2884864) to (2.6766741 1.5453776 2.2884864) with tilt (-4.0104682e-16 -2.3131747e-05 -6.4307028e-16) triclinic box = (-2.6766741 -1.5453776 -2.2884864) to (2.6766741 1.5453776 2.2884864) with tilt (-4.0104682e-16 -2.3137528e-05 -6.4307028e-16) triclinic box = (-2.6766741 -1.5453776 -2.2884864) to (2.6766741 1.5453776 2.2884864) with tilt (-4.0104682e-16 -2.3137528e-05 -6.4323101e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567601 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011807236 estimated relative force accuracy = 3.555714e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.02908271 -3.2402316 -1701.547 -1701.288 1256.6875 1.0178992e-11 0.055565175 -5.2813967e-11 -74.721515 -1679.2963 -1679.0407 1240.2541 1.0045884e-11 0.054838564 -5.2123333e-11 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6773429 -1.5453776 -2.2884864) to (2.6773429 1.5453776 2.2884864) with tilt (-4.0104682e-16 -2.3137528e-05 -6.4323101e-16) triclinic box = (-2.6773429 -1.5457637 -2.2884864) to (2.6773429 1.5457637 2.2884864) with tilt (-4.0104682e-16 -2.3137528e-05 -6.4323101e-16) triclinic box = (-2.6773429 -1.5457637 -2.2890582) to (2.6773429 1.5457637 2.2890582) with tilt (-4.0104682e-16 -2.3137528e-05 -6.4323101e-16) triclinic box = (-2.6773429 -1.5457637 -2.2890582) to (2.6773429 1.5457637 2.2890582) with tilt (-4.0114703e-16 -2.3137528e-05 -6.4323101e-16) triclinic box = (-2.6773429 -1.5457637 -2.2890582) to (2.6773429 1.5457637 2.2890582) with tilt (-4.0114703e-16 -2.314331e-05 -6.4323101e-16) triclinic box = (-2.6773429 -1.5457637 -2.2890582) to (2.6773429 1.5457637 2.2890582) with tilt (-4.0114703e-16 -2.314331e-05 -6.4339174e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30566384 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011813601 estimated relative force accuracy = 3.5576309e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.042089978 -3.2402144 -2641.4306 -2641.1375 -872.42314 3.1730976e-11 0.057667534 6.6179023e-11 -74.721119 -2606.8893 -2606.6 -861.01469 3.1316038e-11 0.056913431 6.5313617e-11 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6780117 -1.5457637 -2.2890582) to (2.6780117 1.5457637 2.2890582) with tilt (-4.0114703e-16 -2.314331e-05 -6.4339174e-16) triclinic box = (-2.6780117 -1.5461499 -2.2890582) to (2.6780117 1.5461499 2.2890582) with tilt (-4.0114703e-16 -2.314331e-05 -6.4339174e-16) triclinic box = (-2.6780117 -1.5461499 -2.2896301) to (2.6780117 1.5461499 2.2896301) with tilt (-4.0114703e-16 -2.314331e-05 -6.4339174e-16) triclinic box = (-2.6780117 -1.5461499 -2.2896301) to (2.6780117 1.5461499 2.2896301) with tilt (-4.0124724e-16 -2.314331e-05 -6.4339174e-16) triclinic box = (-2.6780117 -1.5461499 -2.2896301) to (2.6780117 1.5461499 2.2896301) with tilt (-4.0124724e-16 -2.3149091e-05 -6.4339174e-16) triclinic box = (-2.6780117 -1.5461499 -2.2896301) to (2.6780117 1.5461499 2.2896301) with tilt (-4.0124724e-16 -2.3149091e-05 -6.4355247e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30565168 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011819973 estimated relative force accuracy = 3.5595496e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.055097607 -3.2402074 -3582.4908 -3582.268 -3001.7069 5.6198787e-11 0.034780133 -6.6991385e-11 -74.720959 -3535.6436 -3535.4237 -2962.4544 5.546389e-11 0.034325323 -6.6115356e-11 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6786806 -1.5461499 -2.2896301) to (2.6786806 1.5461499 2.2896301) with tilt (-4.0124724e-16 -2.3149091e-05 -6.4355247e-16) triclinic box = (-2.6786806 -1.546536 -2.2896301) to (2.6786806 1.546536 2.2896301) with tilt (-4.0124724e-16 -2.3149091e-05 -6.4355247e-16) triclinic box = (-2.6786806 -1.546536 -2.2902019) to (2.6786806 1.546536 2.2902019) with tilt (-4.0124724e-16 -2.3149091e-05 -6.4355247e-16) triclinic box = (-2.6786806 -1.546536 -2.2902019) to (2.6786806 1.546536 2.2902019) with tilt (-4.0134745e-16 -2.3149091e-05 -6.4355247e-16) triclinic box = (-2.6786806 -1.546536 -2.2902019) to (2.6786806 1.546536 2.2902019) with tilt (-4.0134745e-16 -2.3154873e-05 -6.4355247e-16) triclinic box = (-2.6786806 -1.546536 -2.2902019) to (2.6786806 1.546536 2.2902019) with tilt (-4.0134745e-16 -2.3154873e-05 -6.4371319e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563951 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001182635 estimated relative force accuracy = 3.5614701e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.068103143 -3.2401871 -4517.2399 -4516.9864 -5122.8173 -4.3716452e-11 0.051065541 8.7636658e-11 -74.72049 -4458.1692 -4457.919 -5055.8276 -4.3144783e-11 0.050397771 8.6490657e-11 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6793494 -1.546536 -2.2902019) to (2.6793494 1.546536 2.2902019) with tilt (-4.0134745e-16 -2.3154873e-05 -6.4371319e-16) triclinic box = (-2.6793494 -1.5469222 -2.2902019) to (2.6793494 1.5469222 2.2902019) with tilt (-4.0134745e-16 -2.3154873e-05 -6.4371319e-16) triclinic box = (-2.6793494 -1.5469222 -2.2907737) to (2.6793494 1.5469222 2.2907737) with tilt (-4.0134745e-16 -2.3154873e-05 -6.4371319e-16) triclinic box = (-2.6793494 -1.5469222 -2.2907737) to (2.6793494 1.5469222 2.2907737) with tilt (-4.0144766e-16 -2.3154873e-05 -6.4371319e-16) triclinic box = (-2.6793494 -1.5469222 -2.2907737) to (2.6793494 1.5469222 2.2907737) with tilt (-4.0144766e-16 -2.3160654e-05 -6.4371319e-16) triclinic box = (-2.6793494 -1.5469222 -2.2907737) to (2.6793494 1.5469222 2.2907737) with tilt (-4.0144766e-16 -2.3160654e-05 -6.4387392e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30562735 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011832733 estimated relative force accuracy = 3.5633924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.081109134 -3.24017 -5448.0926 -5447.8145 -7239.2396 3.6900658e-11 0.045750631 -4.0872676e-11 -74.720095 -5376.8494 -5376.5749 -7144.574 3.6418118e-11 0.045152362 -4.0338195e-11 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6800182 -1.5469222 -2.2907737) to (2.6800182 1.5469222 2.2907737) with tilt (-4.0144766e-16 -2.3160654e-05 -6.4387392e-16) triclinic box = (-2.6800182 -1.5473083 -2.2907737) to (2.6800182 1.5473083 2.2907737) with tilt (-4.0144766e-16 -2.3160654e-05 -6.4387392e-16) triclinic box = (-2.6800182 -1.5473083 -2.2913456) to (2.6800182 1.5473083 2.2913456) with tilt (-4.0144766e-16 -2.3160654e-05 -6.4387392e-16) triclinic box = (-2.6800182 -1.5473083 -2.2913456) to (2.6800182 1.5473083 2.2913456) with tilt (-4.0154787e-16 -2.3160654e-05 -6.4387392e-16) triclinic box = (-2.6800182 -1.5473083 -2.2913456) to (2.6800182 1.5473083 2.2913456) with tilt (-4.0154787e-16 -2.3166436e-05 -6.4387392e-16) triclinic box = (-2.6800182 -1.5473083 -2.2913456) to (2.6800182 1.5473083 2.2913456) with tilt (-4.0154787e-16 -2.3166436e-05 -6.4403465e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30561519 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011839122 estimated relative force accuracy = 3.5653165e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.094114598 -3.2401486 -6374.1318 -6373.8796 -9350.5504 1.8998518e-10 0.052543151 -9.3721141e-12 -74.719603 -6290.779 -6290.5301 -9228.2757 1.875008e-10 0.051856058 -9.2495575e-12 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6806871 -1.5473083 -2.2913456) to (2.6806871 1.5473083 2.2913456) with tilt (-4.0154787e-16 -2.3166436e-05 -6.4403465e-16) triclinic box = (-2.6806871 -1.5476945 -2.2913456) to (2.6806871 1.5476945 2.2913456) with tilt (-4.0154787e-16 -2.3166436e-05 -6.4403465e-16) triclinic box = (-2.6806871 -1.5476945 -2.2919174) to (2.6806871 1.5476945 2.2919174) with tilt (-4.0154787e-16 -2.3166436e-05 -6.4403465e-16) triclinic box = (-2.6806871 -1.5476945 -2.2919174) to (2.6806871 1.5476945 2.2919174) with tilt (-4.0164809e-16 -2.3166436e-05 -6.4403465e-16) triclinic box = (-2.6806871 -1.5476945 -2.2919174) to (2.6806871 1.5476945 2.2919174) with tilt (-4.0164809e-16 -2.3172217e-05 -6.4403465e-16) triclinic box = (-2.6806871 -1.5476945 -2.2919174) to (2.6806871 1.5476945 2.2919174) with tilt (-4.0164809e-16 -2.3172217e-05 -6.4419538e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30124682 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016108378 estimated relative force accuracy = 4.8509903e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 427 0.10712047 -3.2401192 -7296.3107 -7296.0851 -11456.298 3.6610664e-11 0.03899459 -1.9608095e-10 -74.718925 -7200.8987 -7200.6762 -11306.487 3.6131916e-11 0.038484668 -1.9351685e-10 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6813559 -1.5476945 -2.2919174) to (2.6813559 1.5476945 2.2919174) with tilt (-4.0164809e-16 -2.3172217e-05 -6.4419538e-16) triclinic box = (-2.6813559 -1.5480806 -2.2919174) to (2.6813559 1.5480806 2.2919174) with tilt (-4.0164809e-16 -2.3172217e-05 -6.4419538e-16) triclinic box = (-2.6813559 -1.5480806 -2.2924892) to (2.6813559 1.5480806 2.2924892) with tilt (-4.0164809e-16 -2.3172217e-05 -6.4419538e-16) triclinic box = (-2.6813559 -1.5480806 -2.2924892) to (2.6813559 1.5480806 2.2924892) with tilt (-4.017483e-16 -2.3172217e-05 -6.4419538e-16) triclinic box = (-2.6813559 -1.5480806 -2.2924892) to (2.6813559 1.5480806 2.2924892) with tilt (-4.017483e-16 -2.3177999e-05 -6.4419538e-16) triclinic box = (-2.6813559 -1.5480806 -2.2924892) to (2.6813559 1.5480806 2.2924892) with tilt (-4.017483e-16 -2.3177999e-05 -6.443561e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30559088 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011851918 estimated relative force accuracy = 3.56917e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.12012615 -3.2400826 -8210.6517 -8210.4348 -13553.766 4.1193334e-10 0.030121798 5.5928908e-11 -74.718081 -8103.2832 -8103.0692 -13376.528 4.065466e-10 0.029727903 5.5197541e-11 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6820247 -1.5480806 -2.2924892) to (2.6820247 1.5480806 2.2924892) with tilt (-4.017483e-16 -2.3177999e-05 -6.443561e-16) triclinic box = (-2.6820247 -1.5484668 -2.2924892) to (2.6820247 1.5484668 2.2924892) with tilt (-4.017483e-16 -2.3177999e-05 -6.443561e-16) triclinic box = (-2.6820247 -1.5484668 -2.2930611) to (2.6820247 1.5484668 2.2930611) with tilt (-4.017483e-16 -2.3177999e-05 -6.443561e-16) triclinic box = (-2.6820247 -1.5484668 -2.2930611) to (2.6820247 1.5484668 2.2930611) with tilt (-4.0184851e-16 -2.3177999e-05 -6.443561e-16) triclinic box = (-2.6820247 -1.5484668 -2.2930611) to (2.6820247 1.5484668 2.2930611) with tilt (-4.0184851e-16 -2.318378e-05 -6.443561e-16) triclinic box = (-2.6820247 -1.5484668 -2.2930611) to (2.6820247 1.5484668 2.2930611) with tilt (-4.0184851e-16 -2.318378e-05 -6.4451683e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557872 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011858325 estimated relative force accuracy = 3.5710994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.13313043 -3.2400487 -9122.4915 -9122.2401 -15647.478 1.0367952e-10 0.044724551 2.1990616e-10 -74.7173 -9003.1992 -9002.951 -15442.861 1.0232373e-10 0.0441397 2.170305e-10 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6826936 -1.5484668 -2.2930611) to (2.6826936 1.5484668 2.2930611) with tilt (-4.0184851e-16 -2.318378e-05 -6.4451683e-16) triclinic box = (-2.6826936 -1.548853 -2.2930611) to (2.6826936 1.548853 2.2930611) with tilt (-4.0184851e-16 -2.318378e-05 -6.4451683e-16) triclinic box = (-2.6826936 -1.548853 -2.2936329) to (2.6826936 1.548853 2.2936329) with tilt (-4.0184851e-16 -2.318378e-05 -6.4451683e-16) triclinic box = (-2.6826936 -1.548853 -2.2936329) to (2.6826936 1.548853 2.2936329) with tilt (-4.0194872e-16 -2.318378e-05 -6.4451683e-16) triclinic box = (-2.6826936 -1.548853 -2.2936329) to (2.6826936 1.548853 2.2936329) with tilt (-4.0194872e-16 -2.3189562e-05 -6.4451683e-16) triclinic box = (-2.6826936 -1.548853 -2.2936329) to (2.6826936 1.548853 2.2936329) with tilt (-4.0194872e-16 -2.3189562e-05 -6.4467756e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556657 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011864738 estimated relative force accuracy = 3.5730306e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.14613484 -3.2400056 -10028.916 -10028.704 -17734.616 1.3750624e-10 0.023498367 -1.6652153e-10 -74.716305 -9897.7709 -9897.5613 -17502.705 1.357081e-10 0.023191085 -1.6434397e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6833624 -1.548853 -2.2936329) to (2.6833624 1.548853 2.2936329) with tilt (-4.0194872e-16 -2.3189562e-05 -6.4467756e-16) triclinic box = (-2.6833624 -1.5492391 -2.2936329) to (2.6833624 1.5492391 2.2936329) with tilt (-4.0194872e-16 -2.3189562e-05 -6.4467756e-16) triclinic box = (-2.6833624 -1.5492391 -2.2942047) to (2.6833624 1.5492391 2.2942047) with tilt (-4.0194872e-16 -2.3189562e-05 -6.4467756e-16) triclinic box = (-2.6833624 -1.5492391 -2.2942047) to (2.6833624 1.5492391 2.2942047) with tilt (-4.0204893e-16 -2.3189562e-05 -6.4467756e-16) triclinic box = (-2.6833624 -1.5492391 -2.2942047) to (2.6833624 1.5492391 2.2942047) with tilt (-4.0204893e-16 -2.3195343e-05 -6.4467756e-16) triclinic box = (-2.6833624 -1.5492391 -2.2942047) to (2.6833624 1.5492391 2.2942047) with tilt (-4.0204893e-16 -2.3195343e-05 -6.4483829e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30120253 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016145631 estimated relative force accuracy = 4.8622089e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 427 0.15913943 -3.2399564 -10931.415 -10931.159 -19816.893 -4.0397837e-12 0.03060584 -3.4127963e-11 -74.715169 -10788.468 -10788.215 -19557.753 -3.9869566e-12 0.030205616 -3.3681681e-11 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6840312 -1.5492391 -2.2942047) to (2.6840312 1.5492391 2.2942047) with tilt (-4.0204893e-16 -2.3195343e-05 -6.4483829e-16) triclinic box = (-2.6840312 -1.5496253 -2.2942047) to (2.6840312 1.5496253 2.2942047) with tilt (-4.0204893e-16 -2.3195343e-05 -6.4483829e-16) triclinic box = (-2.6840312 -1.5496253 -2.2947766) to (2.6840312 1.5496253 2.2947766) with tilt (-4.0204893e-16 -2.3195343e-05 -6.4483829e-16) triclinic box = (-2.6840312 -1.5496253 -2.2947766) to (2.6840312 1.5496253 2.2947766) with tilt (-4.0214914e-16 -2.3195343e-05 -6.4483829e-16) triclinic box = (-2.6840312 -1.5496253 -2.2947766) to (2.6840312 1.5496253 2.2947766) with tilt (-4.0214914e-16 -2.3201125e-05 -6.4483829e-16) triclinic box = (-2.6840312 -1.5496253 -2.2947766) to (2.6840312 1.5496253 2.2947766) with tilt (-4.0214914e-16 -2.3201125e-05 -6.4499901e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30119146 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016154963 estimated relative force accuracy = 4.8650192e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 427 0.17214237 -3.2399064 -11828.709 -11828.435 -21892.503 1.8529935e-10 0.021404461 -1.7918342e-11 -74.714016 -11674.028 -11673.758 -21606.221 1.8287624e-10 0.021124561 -1.7684029e-11 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6847001 -1.5496253 -2.2947766) to (2.6847001 1.5496253 2.2947766) with tilt (-4.0214914e-16 -2.3201125e-05 -6.4499901e-16) triclinic box = (-2.6847001 -1.5500114 -2.2947766) to (2.6847001 1.5500114 2.2947766) with tilt (-4.0214914e-16 -2.3201125e-05 -6.4499901e-16) triclinic box = (-2.6847001 -1.5500114 -2.2953484) to (2.6847001 1.5500114 2.2953484) with tilt (-4.0214914e-16 -2.3201125e-05 -6.4499901e-16) triclinic box = (-2.6847001 -1.5500114 -2.2953484) to (2.6847001 1.5500114 2.2953484) with tilt (-4.0224935e-16 -2.3201125e-05 -6.4499901e-16) triclinic box = (-2.6847001 -1.5500114 -2.2953484) to (2.6847001 1.5500114 2.2953484) with tilt (-4.0224935e-16 -2.3206906e-05 -6.4499901e-16) triclinic box = (-2.6847001 -1.5500114 -2.2953484) to (2.6847001 1.5500114 2.2953484) with tilt (-4.0224935e-16 -2.3206906e-05 -6.4515974e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30553012 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011884012 estimated relative force accuracy = 3.578835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.185146 -3.239852 -12720.083 -12719.876 -23962.026 1.1360604e-10 0.037366196 1.1509263e-10 -74.712763 -12553.746 -12553.541 -23648.681 1.1212044e-10 0.036877569 1.135876e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6853689 -1.5500114 -2.2953484) to (2.6853689 1.5500114 2.2953484) with tilt (-4.0224935e-16 -2.3206906e-05 -6.4515974e-16) triclinic box = (-2.6853689 -1.5503976 -2.2953484) to (2.6853689 1.5503976 2.2953484) with tilt (-4.0224935e-16 -2.3206906e-05 -6.4515974e-16) triclinic box = (-2.6853689 -1.5503976 -2.2959203) to (2.6853689 1.5503976 2.2959203) with tilt (-4.0224935e-16 -2.3206906e-05 -6.4515974e-16) triclinic box = (-2.6853689 -1.5503976 -2.2959203) to (2.6853689 1.5503976 2.2959203) with tilt (-4.0234957e-16 -2.3206906e-05 -6.4515974e-16) triclinic box = (-2.6853689 -1.5503976 -2.2959203) to (2.6853689 1.5503976 2.2959203) with tilt (-4.0234957e-16 -2.3212688e-05 -6.4515974e-16) triclinic box = (-2.6853689 -1.5503976 -2.2959203) to (2.6853689 1.5503976 2.2959203) with tilt (-4.0234957e-16 -2.3212688e-05 -6.4532047e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30551798 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011890449 estimated relative force accuracy = 3.5807733e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.19814946 -3.2397875 -13607.016 -13606.793 -26026.445 -1.0682767e-10 0.035678429 -1.7170203e-10 -74.711275 -13429.08 -13428.86 -25686.104 -1.0543072e-10 0.035211872 -1.6945673e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6860377 -1.5503976 -2.2959203) to (2.6860377 1.5503976 2.2959203) with tilt (-4.0234957e-16 -2.3212688e-05 -6.4532047e-16) triclinic box = (-2.6860377 -1.5507837 -2.2959203) to (2.6860377 1.5507837 2.2959203) with tilt (-4.0234957e-16 -2.3212688e-05 -6.4532047e-16) triclinic box = (-2.6860377 -1.5507837 -2.2964921) to (2.6860377 1.5507837 2.2964921) with tilt (-4.0234957e-16 -2.3212688e-05 -6.4532047e-16) triclinic box = (-2.6860377 -1.5507837 -2.2964921) to (2.6860377 1.5507837 2.2964921) with tilt (-4.0244978e-16 -2.3212688e-05 -6.4532047e-16) triclinic box = (-2.6860377 -1.5507837 -2.2964921) to (2.6860377 1.5507837 2.2964921) with tilt (-4.0244978e-16 -2.3218469e-05 -6.4532047e-16) triclinic box = (-2.6860377 -1.5507837 -2.2964921) to (2.6860377 1.5507837 2.2964921) with tilt (-4.0244978e-16 -2.3218469e-05 -6.4548119e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30550583 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011896891 estimated relative force accuracy = 3.5827134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.2111524 -3.2397216 -14489.86 -14489.648 -28085.184 -4.9989039e-11 0.018728872 -5.1227448e-11 -74.709756 -14300.38 -14300.171 -27717.921 -4.9335346e-11 0.018483959 -5.055756e-11 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6867066 -1.5507837 -2.2964921) to (2.6867066 1.5507837 2.2964921) with tilt (-4.0244978e-16 -2.3218469e-05 -6.4548119e-16) triclinic box = (-2.6867066 -1.5511699 -2.2964921) to (2.6867066 1.5511699 2.2964921) with tilt (-4.0244978e-16 -2.3218469e-05 -6.4548119e-16) triclinic box = (-2.6867066 -1.5511699 -2.2970639) to (2.6867066 1.5511699 2.2970639) with tilt (-4.0244978e-16 -2.3218469e-05 -6.4548119e-16) triclinic box = (-2.6867066 -1.5511699 -2.2970639) to (2.6867066 1.5511699 2.2970639) with tilt (-4.0254999e-16 -2.3218469e-05 -6.4548119e-16) triclinic box = (-2.6867066 -1.5511699 -2.2970639) to (2.6867066 1.5511699 2.2970639) with tilt (-4.0254999e-16 -2.3224251e-05 -6.4548119e-16) triclinic box = (-2.6867066 -1.5511699 -2.2970639) to (2.6867066 1.5511699 2.2970639) with tilt (-4.0254999e-16 -2.3224251e-05 -6.4564192e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30549369 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011903339 estimated relative force accuracy = 3.5846553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.22415444 -3.2396545 -15368.39 -15368.19 -30137.782 -1.5155934e-11 0.022470062 -7.6830945e-11 -74.708207 -15167.422 -15167.225 -29743.679 -1.4957744e-11 0.022176227 -7.5826247e-11 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 302.6% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6873754 -1.5511699 -2.2970639) to (2.6873754 1.5511699 2.2970639) with tilt (-4.0254999e-16 -2.3224251e-05 -6.4564192e-16) triclinic box = (-2.6873754 -1.551556 -2.2970639) to (2.6873754 1.551556 2.2970639) with tilt (-4.0254999e-16 -2.3224251e-05 -6.4564192e-16) triclinic box = (-2.6873754 -1.551556 -2.2976358) to (2.6873754 1.551556 2.2976358) with tilt (-4.0254999e-16 -2.3224251e-05 -6.4564192e-16) triclinic box = (-2.6873754 -1.551556 -2.2976358) to (2.6873754 1.551556 2.2976358) with tilt (-4.026502e-16 -2.3224251e-05 -6.4564192e-16) triclinic box = (-2.6873754 -1.551556 -2.2976358) to (2.6873754 1.551556 2.2976358) with tilt (-4.026502e-16 -2.3230032e-05 -6.4564192e-16) triclinic box = (-2.6873754 -1.551556 -2.2976358) to (2.6873754 1.551556 2.2976358) with tilt (-4.026502e-16 -2.3230032e-05 -6.4580265e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30548155 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011909794 estimated relative force accuracy = 3.586599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.23715581 -3.2395786 -16241.614 -16241.391 -32185.645 -7.7598139e-11 0.0092387345 -4.2416394e-10 -74.706459 -16029.227 -16029.007 -31764.762 -7.6583408e-11 0.009117922 -4.1861726e-10 Loop time of 7.82e-07 on 1 procs for 0 steps with 10 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6880442 -1.551556 -2.2976358) to (2.6880442 1.551556 2.2976358) with tilt (-4.026502e-16 -2.3230032e-05 -6.4580265e-16) triclinic box = (-2.6880442 -1.5519422 -2.2976358) to (2.6880442 1.5519422 2.2976358) with tilt (-4.026502e-16 -2.3230032e-05 -6.4580265e-16) triclinic box = (-2.6880442 -1.5519422 -2.2982076) to (2.6880442 1.5519422 2.2982076) with tilt (-4.026502e-16 -2.3230032e-05 -6.4580265e-16) triclinic box = (-2.6880442 -1.5519422 -2.2982076) to (2.6880442 1.5519422 2.2982076) with tilt (-4.0275041e-16 -2.3230032e-05 -6.4580265e-16) triclinic box = (-2.6880442 -1.5519422 -2.2982076) to (2.6880442 1.5519422 2.2982076) with tilt (-4.0275041e-16 -2.3235814e-05 -6.4580265e-16) triclinic box = (-2.6880442 -1.5519422 -2.2982076) to (2.6880442 1.5519422 2.2982076) with tilt (-4.0275041e-16 -2.3235814e-05 -6.4596338e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30546941 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011916254 estimated relative force accuracy = 3.5885444e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.2501579 -3.2394835 -17102.558 -17102.35 -34226.413 5.3201261e-12 0.015049382 -5.2148902e-10 -74.704264 -16878.913 -16878.707 -33778.844 5.2505562e-12 0.014852585 -5.1466965e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6887131 -1.5519422 -2.2982076) to (2.6887131 1.5519422 2.2982076) with tilt (-4.0275041e-16 -2.3235814e-05 -6.4596338e-16) triclinic box = (-2.6887131 -1.5523283 -2.2982076) to (2.6887131 1.5523283 2.2982076) with tilt (-4.0275041e-16 -2.3235814e-05 -6.4596338e-16) triclinic box = (-2.6887131 -1.5523283 -2.2987794) to (2.6887131 1.5523283 2.2987794) with tilt (-4.0275041e-16 -2.3235814e-05 -6.4596338e-16) triclinic box = (-2.6887131 -1.5523283 -2.2987794) to (2.6887131 1.5523283 2.2987794) with tilt (-4.0285062e-16 -2.3235814e-05 -6.4596338e-16) triclinic box = (-2.6887131 -1.5523283 -2.2987794) to (2.6887131 1.5523283 2.2987794) with tilt (-4.0285062e-16 -2.3241595e-05 -6.4596338e-16) triclinic box = (-2.6887131 -1.5523283 -2.2987794) to (2.6887131 1.5523283 2.2987794) with tilt (-4.0285062e-16 -2.3241595e-05 -6.461241e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30545727 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001192272 estimated relative force accuracy = 3.5904917e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 427 0.26315968 -3.2394007 -17966.785 -17966.616 -36262.31 -4.1807934e-11 0.0035374479 -6.0499071e-11 -74.702354 -17731.838 -17731.671 -35788.117 -4.1261223e-11 0.0034911896 -5.970794e-11 Loop time of 8.52e-07 on 1 procs for 0 steps with 10 atoms 117.4% 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 | | 8.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7326 ave 7326 max 7326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7326 Ave neighs/atom = 732.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 623.12886448218148416 found at scale 1.0002500000000000835 at step number 1 Changing box ... triclinic box = (-2.6760052 -1.5523283 -2.2987794) to (2.6760052 1.5523283 2.2987794) with tilt (-4.0285062e-16 -2.3241595e-05 -6.461241e-16) triclinic box = (-2.6760052 -1.5449914 -2.2987794) to (2.6760052 1.5449914 2.2987794) with tilt (-4.0285062e-16 -2.3241595e-05 -6.461241e-16) triclinic box = (-2.6760052 -1.5449914 -2.2879146) to (2.6760052 1.5449914 2.2879146) with tilt (-4.0285062e-16 -2.3241595e-05 -6.461241e-16) triclinic box = (-2.6760052 -1.5449914 -2.2879146) to (2.6760052 1.5449914 2.2879146) with tilt (-4.009466e-16 -2.3241595e-05 -6.461241e-16) triclinic box = (-2.6760052 -1.5449914 -2.2879146) to (2.6760052 1.5449914 2.2879146) with tilt (-4.009466e-16 -2.3131747e-05 -6.461241e-16) triclinic box = (-2.6760052 -1.5449914 -2.2879146) to (2.6760052 1.5449914 2.2879146) with tilt (-4.009466e-16 -2.3131747e-05 -6.4307028e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568818 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011800876 estimated relative force accuracy = 3.5537988e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 427 Per MPI rank memory allocation (min/avg/max) = 8.062 | 8.062 | 8.062 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 427 0 -3.2402337 -751.42651 -751.15775 3396.7402 -2.6335878e-10 0.059316438 -6.2002795e-10 -74.721565 -741.60031 -741.33506 3352.322 -2.5991491e-10 0.058540772 -6.1192001e-10 438 0 -3.2402386 -0.028004423 -0.034470555 6.6871594 1.1544357e-10 -0.015435851 -2.9028372e-10 -74.721678 -0.027638216 -0.034019793 6.5997132 1.1393394e-10 -0.015234 -2.8648776e-10 Loop time of 0.00965037 on 1 procs for 11 steps with 10 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.7215653864275 -74.7216780606649 -74.7216780606649 Force two-norm initial, final = 3.8695397 6.6429193e-05 Force max component initial, final = 3.6924406 3.990429e-05 Final line search alpha, max atom move = 0.5 1.9952145e-05 Iterations, force evaluations = 11 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0034394 | 0.0034394 | 0.0034394 | 0.0 | 35.64 Bond | 8.137e-06 | 8.137e-06 | 8.137e-06 | 0.0 | 0.08 Kspace | 0.0020895 | 0.0020895 | 0.0020895 | 0.0 | 21.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038976 | 0.00038976 | 0.00038976 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.74e-06 | 3.74e-06 | 3.74e-06 | 0.0 | 0.04 Other | | 0.00372 | | | 38.55 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 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) = 0.30568644 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001180402 estimated relative force accuracy = 3.5547456e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 438 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) = 6.937 | 6.937 | 6.937 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 438 0.046185386 -3.2402386 -0.028393833 -0.034847206 0.036375429 -1.0580919e-10 -0.017192033 -2.3176524e-10 -74.721678 -0.028022534 -0.034391518 0.035899757 -1.0442555e-10 -0.016967217 -2.2873451e-10 457 0.0046323649 -3.2402521 406.2509 406.34648 4618.3163 1.8906074e-10 0.090329379 -6.129288e-11 -74.721989 400.93847 401.0328 4557.9238 1.8658845e-10 0.089148165 -6.049137e-11 Loop time of 0.00591402 on 1 procs for 19 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7216780660418 -74.7219777386393 -74.7219889885307 Force two-norm initial, final = 2.5622426 0.22073437 Force max component initial, final = 1.0650603 0.10682487 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 19 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0032255 | 0.0032255 | 0.0032255 | 0.0 | 54.54 Bond | 8.606e-06 | 8.606e-06 | 8.606e-06 | 0.0 | 0.15 Kspace | 0.0021769 | 0.0021769 | 0.0021769 | 0.0 | 36.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004141 | 0.0004141 | 0.0004141 | 0.0 | 7.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.895e-05 | | | 1.50 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 9 =========================== Changing box ... triclinic box = (-2.6614598 -1.5443155 -2.2893111) to (2.6614598 1.5443155 2.2893111) with tilt (-5.0136084e-16 -2.298175e-05 -1.2989384e-15) triclinic box = (-2.6614598 -1.5365939 -2.2893111) to (2.6614598 1.5365939 2.2893111) with tilt (-5.0136084e-16 -2.298175e-05 -1.2989384e-15) triclinic box = (-2.6614598 -1.5365939 -2.2778645) to (2.6614598 1.5365939 2.2778645) with tilt (-5.0136084e-16 -2.298175e-05 -1.2989384e-15) triclinic box = (-2.6614598 -1.5365939 -2.2778645) to (2.6614598 1.5365939 2.2778645) with tilt (-4.9885403e-16 -2.298175e-05 -1.2989384e-15) triclinic box = (-2.6614598 -1.5365939 -2.2778645) to (2.6614598 1.5365939 2.2778645) with tilt (-4.9885403e-16 -2.2866841e-05 -1.2989384e-15) triclinic box = (-2.6614598 -1.5365939 -2.2778645) to (2.6614598 1.5365939 2.2778645) with tilt (-4.9885403e-16 -2.2866841e-05 -1.2924438e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30593023 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011678002 estimated relative force accuracy = 3.5167955e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.25561085 -3.239205 20564.057 20564.209 48778.744 5.8655978e-11 0.12412191 1.4679027e-10 -74.697842 20295.146 20295.296 48140.877 5.7888949e-11 0.1224988 1.4487073e-10 Loop time of 7.91e-07 on 1 procs for 0 steps with 10 atoms 126.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6621285 -1.5365939 -2.2778645) to (2.6621285 1.5365939 2.2778645) with tilt (-4.9885403e-16 -2.2866841e-05 -1.2924438e-15) triclinic box = (-2.6621285 -1.53698 -2.2778645) to (2.6621285 1.53698 2.2778645) with tilt (-4.9885403e-16 -2.2866841e-05 -1.2924438e-15) triclinic box = (-2.6621285 -1.53698 -2.2784369) to (2.6621285 1.53698 2.2784369) with tilt (-4.9885403e-16 -2.2866841e-05 -1.2924438e-15) triclinic box = (-2.6621285 -1.53698 -2.2784369) to (2.6621285 1.53698 2.2784369) with tilt (-4.9897937e-16 -2.2866841e-05 -1.2924438e-15) triclinic box = (-2.6621285 -1.53698 -2.2784369) to (2.6621285 1.53698 2.2784369) with tilt (-4.9897937e-16 -2.2872586e-05 -1.2924438e-15) triclinic box = (-2.6621285 -1.53698 -2.2784369) to (2.6621285 1.53698 2.2784369) with tilt (-4.9897937e-16 -2.2872586e-05 -1.2927685e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30154201 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015861011 estimated relative force accuracy = 4.7764965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 457 0.24259585 -3.2393104 19505.111 19505.226 46509.381 1.4902902e-10 0.14158918 -2.2079804e-10 -74.700272 19250.047 19250.161 45901.19 1.4708021e-10 0.13973765 -2.1791072e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6627972 -1.53698 -2.2784369) to (2.6627972 1.53698 2.2784369) with tilt (-4.9897937e-16 -2.2872586e-05 -1.2927685e-15) triclinic box = (-2.6627972 -1.5373661 -2.2784369) to (2.6627972 1.5373661 2.2784369) with tilt (-4.9897937e-16 -2.2872586e-05 -1.2927685e-15) triclinic box = (-2.6627972 -1.5373661 -2.2790092) to (2.6627972 1.5373661 2.2790092) with tilt (-4.9897937e-16 -2.2872586e-05 -1.2927685e-15) triclinic box = (-2.6627972 -1.5373661 -2.2790092) to (2.6627972 1.5373661 2.2790092) with tilt (-4.9910471e-16 -2.2872586e-05 -1.2927685e-15) triclinic box = (-2.6627972 -1.5373661 -2.2790092) to (2.6627972 1.5373661 2.2790092) with tilt (-4.9910471e-16 -2.2878332e-05 -1.2927685e-15) triclinic box = (-2.6627972 -1.5373661 -2.2790092) to (2.6627972 1.5373661 2.2790092) with tilt (-4.9910471e-16 -2.2878332e-05 -1.2930932e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590582 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011690496 estimated relative force accuracy = 3.5205582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.22958044 -3.239409 18448.918 18449.057 44247.537 -7.3334214e-11 0.13283075 -3.9550574e-10 -74.702546 18207.666 18207.804 43668.924 -7.2375242e-11 0.13109376 -3.9033382e-10 Loop time of 1.142e-06 on 1 procs for 0 steps with 10 atoms 87.6% 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 | | 1.142e-06 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6634659 -1.5373661 -2.2790092) to (2.6634659 1.5373661 2.2790092) with tilt (-4.9910471e-16 -2.2878332e-05 -1.2930932e-15) triclinic box = (-2.6634659 -1.5377521 -2.2790092) to (2.6634659 1.5377521 2.2790092) with tilt (-4.9910471e-16 -2.2878332e-05 -1.2930932e-15) triclinic box = (-2.6634659 -1.5377521 -2.2795815) to (2.6634659 1.5377521 2.2795815) with tilt (-4.9910471e-16 -2.2878332e-05 -1.2930932e-15) triclinic box = (-2.6634659 -1.5377521 -2.2795815) to (2.6634659 1.5377521 2.2795815) with tilt (-4.9923005e-16 -2.2878332e-05 -1.2930932e-15) triclinic box = (-2.6634659 -1.5377521 -2.2795815) to (2.6634659 1.5377521 2.2795815) with tilt (-4.9923005e-16 -2.2884077e-05 -1.2930932e-15) triclinic box = (-2.6634659 -1.5377521 -2.2795815) to (2.6634659 1.5377521 2.2795815) with tilt (-4.9923005e-16 -2.2884077e-05 -1.293418e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30589362 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011696752 estimated relative force accuracy = 3.5224422e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.21656581 -3.2394976 17400.666 17400.771 41991.633 1.6819015e-10 0.12734713 -1.7665659e-11 -74.704589 17173.123 17173.226 41442.52 1.6599078e-10 0.12568184 -1.743465e-11 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6641347 -1.5377521 -2.2795815) to (2.6641347 1.5377521 2.2795815) with tilt (-4.9923005e-16 -2.2884077e-05 -1.293418e-15) triclinic box = (-2.6641347 -1.5381382 -2.2795815) to (2.6641347 1.5381382 2.2795815) with tilt (-4.9923005e-16 -2.2884077e-05 -1.293418e-15) triclinic box = (-2.6641347 -1.5381382 -2.2801539) to (2.6641347 1.5381382 2.2801539) with tilt (-4.9923005e-16 -2.2884077e-05 -1.293418e-15) triclinic box = (-2.6641347 -1.5381382 -2.2801539) to (2.6641347 1.5381382 2.2801539) with tilt (-4.9935539e-16 -2.2884077e-05 -1.293418e-15) triclinic box = (-2.6641347 -1.5381382 -2.2801539) to (2.6641347 1.5381382 2.2801539) with tilt (-4.9935539e-16 -2.2889823e-05 -1.293418e-15) triclinic box = (-2.6641347 -1.5381382 -2.2801539) to (2.6641347 1.5381382 2.2801539) with tilt (-4.9935539e-16 -2.2889823e-05 -1.2937427e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30588142 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011703014 estimated relative force accuracy = 3.524328e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.20355145 -3.239586 16356.828 16356.958 39742.182 -1.8057585e-11 0.12101597 -3.5740412e-10 -74.706629 16142.934 16143.063 39222.484 -1.7821451e-11 0.11943348 -3.5273045e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 10 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6648034 -1.5381382 -2.2801539) to (2.6648034 1.5381382 2.2801539) with tilt (-4.9935539e-16 -2.2889823e-05 -1.2937427e-15) triclinic box = (-2.6648034 -1.5385243 -2.2801539) to (2.6648034 1.5385243 2.2801539) with tilt (-4.9935539e-16 -2.2889823e-05 -1.2937427e-15) triclinic box = (-2.6648034 -1.5385243 -2.2807262) to (2.6648034 1.5385243 2.2807262) with tilt (-4.9935539e-16 -2.2889823e-05 -1.2937427e-15) triclinic box = (-2.6648034 -1.5385243 -2.2807262) to (2.6648034 1.5385243 2.2807262) with tilt (-4.9948073e-16 -2.2889823e-05 -1.2937427e-15) triclinic box = (-2.6648034 -1.5385243 -2.2807262) to (2.6648034 1.5385243 2.2807262) with tilt (-4.9948073e-16 -2.2895568e-05 -1.2937427e-15) triclinic box = (-2.6648034 -1.5385243 -2.2807262) to (2.6648034 1.5385243 2.2807262) with tilt (-4.9948073e-16 -2.2895568e-05 -1.2940674e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30586922 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011709283 estimated relative force accuracy = 3.5262157e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.19053741 -3.2396714 15318.102 15318.194 37499.211 1.233291e-10 0.13425601 -6.3228503e-12 -74.708598 15117.791 15117.882 37008.843 1.2171636e-10 0.13250038 -6.2401681e-12 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6654721 -1.5385243 -2.2807262) to (2.6654721 1.5385243 2.2807262) with tilt (-4.9948073e-16 -2.2895568e-05 -1.2940674e-15) triclinic box = (-2.6654721 -1.5389104 -2.2807262) to (2.6654721 1.5389104 2.2807262) with tilt (-4.9948073e-16 -2.2895568e-05 -1.2940674e-15) triclinic box = (-2.6654721 -1.5389104 -2.2812985) to (2.6654721 1.5389104 2.2812985) with tilt (-4.9948073e-16 -2.2895568e-05 -1.2940674e-15) triclinic box = (-2.6654721 -1.5389104 -2.2812985) to (2.6654721 1.5389104 2.2812985) with tilt (-4.9960607e-16 -2.2895568e-05 -1.2940674e-15) triclinic box = (-2.6654721 -1.5389104 -2.2812985) to (2.6654721 1.5389104 2.2812985) with tilt (-4.9960607e-16 -2.2901313e-05 -1.2940674e-15) triclinic box = (-2.6654721 -1.5389104 -2.2812985) to (2.6654721 1.5389104 2.2812985) with tilt (-4.9960607e-16 -2.2901313e-05 -1.2943922e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585702 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011715557 estimated relative force accuracy = 3.5281051e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.17752405 -3.2397457 14286.121 14286.265 35262.631 -1.7579003e-10 0.13043548 -1.6642152e-10 -74.710311 14099.305 14099.448 34801.511 -1.7349127e-10 0.12872981 -1.6424527e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6661408 -1.5389104 -2.2812985) to (2.6661408 1.5389104 2.2812985) with tilt (-4.9960607e-16 -2.2901313e-05 -1.2943922e-15) triclinic box = (-2.6661408 -1.5392964 -2.2812985) to (2.6661408 1.5392964 2.2812985) with tilt (-4.9960607e-16 -2.2901313e-05 -1.2943922e-15) triclinic box = (-2.6661408 -1.5392964 -2.2818708) to (2.6661408 1.5392964 2.2818708) with tilt (-4.9960607e-16 -2.2901313e-05 -1.2943922e-15) triclinic box = (-2.6661408 -1.5392964 -2.2818708) to (2.6661408 1.5392964 2.2818708) with tilt (-4.9973141e-16 -2.2901313e-05 -1.2943922e-15) triclinic box = (-2.6661408 -1.5392964 -2.2818708) to (2.6661408 1.5392964 2.2818708) with tilt (-4.9973141e-16 -2.2907059e-05 -1.2943922e-15) triclinic box = (-2.6661408 -1.5392964 -2.2818708) to (2.6661408 1.5392964 2.2818708) with tilt (-4.9973141e-16 -2.2907059e-05 -1.2947169e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3014756 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015915728 estimated relative force accuracy = 4.7929742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 457 0.16451147 -3.2397602 13283.711 13283.826 33040.103 -1.8053406e-10 0.13096717 -4.8320599e-10 -74.710645 13110.004 13110.117 32608.046 -1.7817326e-10 0.12925454 -4.7688724e-10 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6668095 -1.5392964 -2.2818708) to (2.6668095 1.5392964 2.2818708) with tilt (-4.9973141e-16 -2.2907059e-05 -1.2947169e-15) triclinic box = (-2.6668095 -1.5396825 -2.2818708) to (2.6668095 1.5396825 2.2818708) with tilt (-4.9973141e-16 -2.2907059e-05 -1.2947169e-15) triclinic box = (-2.6668095 -1.5396825 -2.2824432) to (2.6668095 1.5396825 2.2824432) with tilt (-4.9973141e-16 -2.2907059e-05 -1.2947169e-15) triclinic box = (-2.6668095 -1.5396825 -2.2824432) to (2.6668095 1.5396825 2.2824432) with tilt (-4.9985675e-16 -2.2907059e-05 -1.2947169e-15) triclinic box = (-2.6668095 -1.5396825 -2.2824432) to (2.6668095 1.5396825 2.2824432) with tilt (-4.9985675e-16 -2.2912804e-05 -1.2947169e-15) triclinic box = (-2.6668095 -1.5396825 -2.2824432) to (2.6668095 1.5396825 2.2824432) with tilt (-4.9985675e-16 -2.2912804e-05 -1.2950416e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30146453 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015924874 estimated relative force accuracy = 4.7957284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 457 0.15149852 -3.2398311 12261.094 12261.226 30815.945 1.8284395e-10 0.11991811 -8.7105893e-11 -74.712281 12100.759 12100.89 30412.973 1.8045295e-10 0.11834997 -8.5966832e-11 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6674782 -1.5396825 -2.2824432) to (2.6674782 1.5396825 2.2824432) with tilt (-4.9985675e-16 -2.2912804e-05 -1.2950416e-15) triclinic box = (-2.6674782 -1.5400686 -2.2824432) to (2.6674782 1.5400686 2.2824432) with tilt (-4.9985675e-16 -2.2912804e-05 -1.2950416e-15) triclinic box = (-2.6674782 -1.5400686 -2.2830155) to (2.6674782 1.5400686 2.2830155) with tilt (-4.9985675e-16 -2.2912804e-05 -1.2950416e-15) triclinic box = (-2.6674782 -1.5400686 -2.2830155) to (2.6674782 1.5400686 2.2830155) with tilt (-4.9998209e-16 -2.2912804e-05 -1.2950416e-15) triclinic box = (-2.6674782 -1.5400686 -2.2830155) to (2.6674782 1.5400686 2.2830155) with tilt (-4.9998209e-16 -2.291855e-05 -1.2950416e-15) triclinic box = (-2.6674782 -1.5400686 -2.2830155) to (2.6674782 1.5400686 2.2830155) with tilt (-4.9998209e-16 -2.291855e-05 -1.2953664e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30582044 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011734415 estimated relative force accuracy = 3.5337841e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.13848532 -3.239888 11247.773 11247.851 28602.873 3.6305905e-10 0.10720988 2.606822e-10 -74.713592 11100.689 11100.766 28228.841 3.5831142e-10 0.10580792 2.5727333e-10 Loop time of 6.62e-07 on 1 procs for 0 steps with 10 atoms 302.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6681469 -1.5400686 -2.2830155) to (2.6681469 1.5400686 2.2830155) with tilt (-4.9998209e-16 -2.291855e-05 -1.2953664e-15) triclinic box = (-2.6681469 -1.5404547 -2.2830155) to (2.6681469 1.5404547 2.2830155) with tilt (-4.9998209e-16 -2.291855e-05 -1.2953664e-15) triclinic box = (-2.6681469 -1.5404547 -2.2835878) to (2.6681469 1.5404547 2.2835878) with tilt (-4.9998209e-16 -2.291855e-05 -1.2953664e-15) triclinic box = (-2.6681469 -1.5404547 -2.2835878) to (2.6681469 1.5404547 2.2835878) with tilt (-5.0010743e-16 -2.291855e-05 -1.2953664e-15) triclinic box = (-2.6681469 -1.5404547 -2.2835878) to (2.6681469 1.5404547 2.2835878) with tilt (-5.0010743e-16 -2.2924295e-05 -1.2953664e-15) triclinic box = (-2.6681469 -1.5404547 -2.2835878) to (2.6681469 1.5404547 2.2835878) with tilt (-5.0010743e-16 -2.2924295e-05 -1.2956911e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580825 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011740713 estimated relative force accuracy = 3.5356807e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.1254733 -3.2399446 10236.29 10236.442 26391.576 3.9998426e-10 0.11969923 5.1232773e-10 -74.714898 10102.433 10102.583 26046.46 3.9475377e-10 0.11813396 5.0562816e-10 Loop time of 6.32e-07 on 1 procs for 0 steps with 10 atoms 158.2% 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 | | 6.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6688156 -1.5404547 -2.2835878) to (2.6688156 1.5404547 2.2835878) with tilt (-5.0010743e-16 -2.2924295e-05 -1.2956911e-15) triclinic box = (-2.6688156 -1.5408408 -2.2835878) to (2.6688156 1.5408408 2.2835878) with tilt (-5.0010743e-16 -2.2924295e-05 -1.2956911e-15) triclinic box = (-2.6688156 -1.5408408 -2.2841602) to (2.6688156 1.5408408 2.2841602) with tilt (-5.0010743e-16 -2.2924295e-05 -1.2956911e-15) triclinic box = (-2.6688156 -1.5408408 -2.2841602) to (2.6688156 1.5408408 2.2841602) with tilt (-5.0023277e-16 -2.2924295e-05 -1.2956911e-15) triclinic box = (-2.6688156 -1.5408408 -2.2841602) to (2.6688156 1.5408408 2.2841602) with tilt (-5.0023277e-16 -2.2930041e-05 -1.2956911e-15) triclinic box = (-2.6688156 -1.5408408 -2.2841602) to (2.6688156 1.5408408 2.2841602) with tilt (-5.0023277e-16 -2.2930041e-05 -1.2960158e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579606 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011747017 estimated relative force accuracy = 3.5375792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.11246178 -3.2399977 9229.9995 9230.0668 24186.191 2.1321569e-10 0.098484657 3.5677696e-10 -74.716122 9109.3013 9109.3677 23869.915 2.1042753e-10 0.097196799 3.5211148e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6694843 -1.5408408 -2.2841602) to (2.6694843 1.5408408 2.2841602) with tilt (-5.0023277e-16 -2.2930041e-05 -1.2960158e-15) triclinic box = (-2.6694843 -1.5412268 -2.2841602) to (2.6694843 1.5412268 2.2841602) with tilt (-5.0023277e-16 -2.2930041e-05 -1.2960158e-15) triclinic box = (-2.6694843 -1.5412268 -2.2847325) to (2.6694843 1.5412268 2.2847325) with tilt (-5.0023277e-16 -2.2930041e-05 -1.2960158e-15) triclinic box = (-2.6694843 -1.5412268 -2.2847325) to (2.6694843 1.5412268 2.2847325) with tilt (-5.0035811e-16 -2.2930041e-05 -1.2960158e-15) triclinic box = (-2.6694843 -1.5412268 -2.2847325) to (2.6694843 1.5412268 2.2847325) with tilt (-5.0035811e-16 -2.2935786e-05 -1.2960158e-15) triclinic box = (-2.6694843 -1.5412268 -2.2847325) to (2.6694843 1.5412268 2.2847325) with tilt (-5.0035811e-16 -2.2935786e-05 -1.2963406e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578388 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011753326 estimated relative force accuracy = 3.5394794e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.099449619 -3.2400471 8228.6913 8228.7413 21987.632 9.3934283e-11 0.095672735 6.0673278e-10 -74.717262 8121.0869 8121.1362 21700.106 9.2705929e-11 0.094421648 5.9879869e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.670153 -1.5412268 -2.2847325) to (2.670153 1.5412268 2.2847325) with tilt (-5.0035811e-16 -2.2935786e-05 -1.2963406e-15) triclinic box = (-2.670153 -1.5416129 -2.2847325) to (2.670153 1.5416129 2.2847325) with tilt (-5.0035811e-16 -2.2935786e-05 -1.2963406e-15) triclinic box = (-2.670153 -1.5416129 -2.2853048) to (2.670153 1.5416129 2.2853048) with tilt (-5.0035811e-16 -2.2935786e-05 -1.2963406e-15) triclinic box = (-2.670153 -1.5416129 -2.2853048) to (2.670153 1.5416129 2.2853048) with tilt (-5.0048345e-16 -2.2935786e-05 -1.2963406e-15) triclinic box = (-2.670153 -1.5416129 -2.2853048) to (2.670153 1.5416129 2.2853048) with tilt (-5.0048345e-16 -2.2941531e-05 -1.2963406e-15) triclinic box = (-2.670153 -1.5416129 -2.2853048) to (2.670153 1.5416129 2.2853048) with tilt (-5.0048345e-16 -2.2941531e-05 -1.2966653e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30577169 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011759642 estimated relative force accuracy = 3.5413814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.086439675 -3.2400894 7233.0562 7233.1461 19794.913 2.9434605e-10 0.10471705 5.1125462e-10 -74.718237 7138.4715 7138.5602 19536.06 2.9049697e-10 0.1033477 5.0456908e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 302.6% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6708217 -1.5416129 -2.2853048) to (2.6708217 1.5416129 2.2853048) with tilt (-5.0048345e-16 -2.2941531e-05 -1.2966653e-15) triclinic box = (-2.6708217 -1.541999 -2.2853048) to (2.6708217 1.541999 2.2853048) with tilt (-5.0048345e-16 -2.2941531e-05 -1.2966653e-15) triclinic box = (-2.6708217 -1.541999 -2.2858771) to (2.6708217 1.541999 2.2858771) with tilt (-5.0048345e-16 -2.2941531e-05 -1.2966653e-15) triclinic box = (-2.6708217 -1.541999 -2.2858771) to (2.6708217 1.541999 2.2858771) with tilt (-5.0060879e-16 -2.2941531e-05 -1.2966653e-15) triclinic box = (-2.6708217 -1.541999 -2.2858771) to (2.6708217 1.541999 2.2858771) with tilt (-5.0060879e-16 -2.2947277e-05 -1.2966653e-15) triclinic box = (-2.6708217 -1.541999 -2.2858771) to (2.6708217 1.541999 2.2858771) with tilt (-5.0060879e-16 -2.2947277e-05 -1.29699e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30139811 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015979906 estimated relative force accuracy = 4.8123011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 457 0.073428188 -3.2401255 6241.3079 6241.4245 17606.952 2.638152e-10 0.10610377 2.7610402e-10 -74.71907 6159.6919 6159.8071 17376.711 2.6036536e-10 0.10471628 2.7249348e-10 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6714904 -1.541999 -2.2858771) to (2.6714904 1.541999 2.2858771) with tilt (-5.0060879e-16 -2.2947277e-05 -1.29699e-15) triclinic box = (-2.6714904 -1.5423851 -2.2858771) to (2.6714904 1.5423851 2.2858771) with tilt (-5.0060879e-16 -2.2947277e-05 -1.29699e-15) triclinic box = (-2.6714904 -1.5423851 -2.2864495) to (2.6714904 1.5423851 2.2864495) with tilt (-5.0060879e-16 -2.2947277e-05 -1.29699e-15) triclinic box = (-2.6714904 -1.5423851 -2.2864495) to (2.6714904 1.5423851 2.2864495) with tilt (-5.0073413e-16 -2.2947277e-05 -1.29699e-15) triclinic box = (-2.6714904 -1.5423851 -2.2864495) to (2.6714904 1.5423851 2.2864495) with tilt (-5.0073413e-16 -2.2953022e-05 -1.29699e-15) triclinic box = (-2.6714904 -1.5423851 -2.2864495) to (2.6714904 1.5423851 2.2864495) with tilt (-5.0073413e-16 -2.2953022e-05 -1.2973148e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574733 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011772292 estimated relative force accuracy = 3.5451907e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.060416986 -3.2401611 5256.3238 5256.4238 15428.044 2.2601453e-11 0.10112006 5.9416122e-10 -74.71989 5187.5883 5187.6869 15226.295 2.23059e-11 0.099797737 5.8639154e-10 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6721592 -1.5423851 -2.2864495) to (2.6721592 1.5423851 2.2864495) with tilt (-5.0073413e-16 -2.2953022e-05 -1.2973148e-15) triclinic box = (-2.6721592 -1.5427712 -2.2864495) to (2.6721592 1.5427712 2.2864495) with tilt (-5.0073413e-16 -2.2953022e-05 -1.2973148e-15) triclinic box = (-2.6721592 -1.5427712 -2.2870218) to (2.6721592 1.5427712 2.2870218) with tilt (-5.0073413e-16 -2.2953022e-05 -1.2973148e-15) triclinic box = (-2.6721592 -1.5427712 -2.2870218) to (2.6721592 1.5427712 2.2870218) with tilt (-5.0085948e-16 -2.2953022e-05 -1.2973148e-15) triclinic box = (-2.6721592 -1.5427712 -2.2870218) to (2.6721592 1.5427712 2.2870218) with tilt (-5.0085948e-16 -2.2958768e-05 -1.2973148e-15) triclinic box = (-2.6721592 -1.5427712 -2.2870218) to (2.6721592 1.5427712 2.2870218) with tilt (-5.0085948e-16 -2.2958768e-05 -1.2976395e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573515 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011778626 estimated relative force accuracy = 3.5470981e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.047407616 -3.2401888 4276.0999 4276.1758 13253.678 4.3408665e-10 0.087379314 5.2476258e-10 -74.720529 4220.1825 4220.2574 13080.363 4.2841021e-10 0.086236678 5.179004e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6728279 -1.5427712 -2.2870218) to (2.6728279 1.5427712 2.2870218) with tilt (-5.0085948e-16 -2.2958768e-05 -1.2976395e-15) triclinic box = (-2.6728279 -1.5431572 -2.2870218) to (2.6728279 1.5431572 2.2870218) with tilt (-5.0085948e-16 -2.2958768e-05 -1.2976395e-15) triclinic box = (-2.6728279 -1.5431572 -2.2875941) to (2.6728279 1.5431572 2.2875941) with tilt (-5.0085948e-16 -2.2958768e-05 -1.2976395e-15) triclinic box = (-2.6728279 -1.5431572 -2.2875941) to (2.6728279 1.5431572 2.2875941) with tilt (-5.0098482e-16 -2.2958768e-05 -1.2976395e-15) triclinic box = (-2.6728279 -1.5431572 -2.2875941) to (2.6728279 1.5431572 2.2875941) with tilt (-5.0098482e-16 -2.2964513e-05 -1.2976395e-15) triclinic box = (-2.6728279 -1.5431572 -2.2875941) to (2.6728279 1.5431572 2.2875941) with tilt (-5.0098482e-16 -2.2964513e-05 -1.2979642e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572297 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011784965 estimated relative force accuracy = 3.5490073e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.034398678 -3.2402102 3301.475 3301.5651 11085.751 4.3606723e-10 0.089970905 9.9663217e-12 -74.721023 3258.3025 3258.3914 10940.785 4.303649e-10 0.088794379 9.8359948e-12 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6734966 -1.5431572 -2.2875941) to (2.6734966 1.5431572 2.2875941) with tilt (-5.0098482e-16 -2.2964513e-05 -1.2979642e-15) triclinic box = (-2.6734966 -1.5435433 -2.2875941) to (2.6734966 1.5435433 2.2875941) with tilt (-5.0098482e-16 -2.2964513e-05 -1.2979642e-15) triclinic box = (-2.6734966 -1.5435433 -2.2881664) to (2.6734966 1.5435433 2.2881664) with tilt (-5.0098482e-16 -2.2964513e-05 -1.2979642e-15) triclinic box = (-2.6734966 -1.5435433 -2.2881664) to (2.6734966 1.5435433 2.2881664) with tilt (-5.0111016e-16 -2.2964513e-05 -1.2979642e-15) triclinic box = (-2.6734966 -1.5435433 -2.2881664) to (2.6734966 1.5435433 2.2881664) with tilt (-5.0111016e-16 -2.2970259e-05 -1.2979642e-15) triclinic box = (-2.6734966 -1.5435433 -2.2881664) to (2.6734966 1.5435433 2.2881664) with tilt (-5.0111016e-16 -2.2970259e-05 -1.298289e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571079 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011791311 estimated relative force accuracy = 3.5509183e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.021388188 -3.2402292 2330.9615 2331.0414 8923.9187 6.6147522e-10 0.08437453 6.4800476e-10 -74.721461 2300.4802 2300.559 8807.223 6.5282528e-10 0.083271187 6.3953097e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6741653 -1.5435433 -2.2881664) to (2.6741653 1.5435433 2.2881664) with tilt (-5.0111016e-16 -2.2970259e-05 -1.298289e-15) triclinic box = (-2.6741653 -1.5439294 -2.2881664) to (2.6741653 1.5439294 2.2881664) with tilt (-5.0111016e-16 -2.2970259e-05 -1.298289e-15) triclinic box = (-2.6741653 -1.5439294 -2.2887388) to (2.6741653 1.5439294 2.2887388) with tilt (-5.0111016e-16 -2.2970259e-05 -1.298289e-15) triclinic box = (-2.6741653 -1.5439294 -2.2887388) to (2.6741653 1.5439294 2.2887388) with tilt (-5.012355e-16 -2.2970259e-05 -1.298289e-15) triclinic box = (-2.6741653 -1.5439294 -2.2887388) to (2.6741653 1.5439294 2.2887388) with tilt (-5.012355e-16 -2.2976004e-05 -1.298289e-15) triclinic box = (-2.6741653 -1.5439294 -2.2887388) to (2.6741653 1.5439294 2.2887388) with tilt (-5.012355e-16 -2.2976004e-05 -1.2986137e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569862 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011797662 estimated relative force accuracy = 3.552831e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.0083798901 -3.2402435 1365.889 1365.9871 6768.2549 3.1684423e-10 0.09915922 2.419511e-10 -74.721791 1348.0276 1348.1245 6679.7482 3.1270094e-10 0.097862542 2.3878717e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.674834 -1.5439294 -2.2887388) to (2.674834 1.5439294 2.2887388) with tilt (-5.012355e-16 -2.2976004e-05 -1.2986137e-15) triclinic box = (-2.674834 -1.5443155 -2.2887388) to (2.674834 1.5443155 2.2887388) with tilt (-5.012355e-16 -2.2976004e-05 -1.2986137e-15) triclinic box = (-2.674834 -1.5443155 -2.2893111) to (2.674834 1.5443155 2.2893111) with tilt (-5.012355e-16 -2.2976004e-05 -1.2986137e-15) triclinic box = (-2.674834 -1.5443155 -2.2893111) to (2.674834 1.5443155 2.2893111) with tilt (-5.0136084e-16 -2.2976004e-05 -1.2986137e-15) triclinic box = (-2.674834 -1.5443155 -2.2893111) to (2.674834 1.5443155 2.2893111) with tilt (-5.0136084e-16 -2.298175e-05 -1.2986137e-15) triclinic box = (-2.674834 -1.5443155 -2.2893111) to (2.674834 1.5443155 2.2893111) with tilt (-5.0136084e-16 -2.298175e-05 -1.2989384e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568644 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001180402 estimated relative force accuracy = 3.5547456e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.0046323649 -3.2402521 406.2509 406.34648 4618.3163 4.7966413e-10 0.090329378 4.8110506e-10 -74.721989 400.93847 401.0328 4557.9238 4.7339169e-10 0.089148164 4.7481378e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6755027 -1.5443155 -2.2893111) to (2.6755027 1.5443155 2.2893111) with tilt (-5.0136084e-16 -2.298175e-05 -1.2989384e-15) triclinic box = (-2.6755027 -1.5447015 -2.2893111) to (2.6755027 1.5447015 2.2893111) with tilt (-5.0136084e-16 -2.298175e-05 -1.2989384e-15) triclinic box = (-2.6755027 -1.5447015 -2.2898834) to (2.6755027 1.5447015 2.2898834) with tilt (-5.0136084e-16 -2.298175e-05 -1.2989384e-15) triclinic box = (-2.6755027 -1.5447015 -2.2898834) to (2.6755027 1.5447015 2.2898834) with tilt (-5.0148618e-16 -2.298175e-05 -1.2989384e-15) triclinic box = (-2.6755027 -1.5447015 -2.2898834) to (2.6755027 1.5447015 2.2898834) with tilt (-5.0148618e-16 -2.2987495e-05 -1.2989384e-15) triclinic box = (-2.6755027 -1.5447015 -2.2898834) to (2.6755027 1.5447015 2.2898834) with tilt (-5.0148618e-16 -2.2987495e-05 -1.2992632e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567427 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011810383 estimated relative force accuracy = 3.5566619e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.017640711 -3.2402552 -548.77689 -548.6989 2475.0776 6.4638967e-10 0.080588112 7.9377794e-10 -74.722061 -541.60068 -541.52371 2442.7117 6.37937e-10 0.079534283 7.8339792e-10 Loop time of 7.62e-07 on 1 procs for 0 steps with 10 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6761714 -1.5447015 -2.2898834) to (2.6761714 1.5447015 2.2898834) with tilt (-5.0148618e-16 -2.2987495e-05 -1.2992632e-15) triclinic box = (-2.6761714 -1.5450876 -2.2898834) to (2.6761714 1.5450876 2.2898834) with tilt (-5.0148618e-16 -2.2987495e-05 -1.2992632e-15) triclinic box = (-2.6761714 -1.5450876 -2.2904558) to (2.6761714 1.5450876 2.2904558) with tilt (-5.0148618e-16 -2.2987495e-05 -1.2992632e-15) triclinic box = (-2.6761714 -1.5450876 -2.2904558) to (2.6761714 1.5450876 2.2904558) with tilt (-5.0161152e-16 -2.2987495e-05 -1.2992632e-15) triclinic box = (-2.6761714 -1.5450876 -2.2904558) to (2.6761714 1.5450876 2.2904558) with tilt (-5.0161152e-16 -2.299324e-05 -1.2992632e-15) triclinic box = (-2.6761714 -1.5450876 -2.2904558) to (2.6761714 1.5450876 2.2904558) with tilt (-5.0161152e-16 -2.299324e-05 -1.2995879e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056621 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011816753 estimated relative force accuracy = 3.55858e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.030648311 -3.240254 -1498.7431 -1498.6646 337.12492 5.4677094e-10 0.090381661 5.6891443e-10 -74.722033 -1479.1444 -1479.067 332.71643 5.3962097e-10 0.089199764 5.6147489e-10 Loop time of 6.32e-07 on 1 procs for 0 steps with 10 atoms 316.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6768401 -1.5450876 -2.2904558) to (2.6768401 1.5450876 2.2904558) with tilt (-5.0161152e-16 -2.299324e-05 -1.2995879e-15) triclinic box = (-2.6768401 -1.5454737 -2.2904558) to (2.6768401 1.5454737 2.2904558) with tilt (-5.0161152e-16 -2.299324e-05 -1.2995879e-15) triclinic box = (-2.6768401 -1.5454737 -2.2910281) to (2.6768401 1.5454737 2.2910281) with tilt (-5.0161152e-16 -2.299324e-05 -1.2995879e-15) triclinic box = (-2.6768401 -1.5454737 -2.2910281) to (2.6768401 1.5454737 2.2910281) with tilt (-5.0173686e-16 -2.299324e-05 -1.2995879e-15) triclinic box = (-2.6768401 -1.5454737 -2.2910281) to (2.6768401 1.5454737 2.2910281) with tilt (-5.0173686e-16 -2.2998986e-05 -1.2995879e-15) triclinic box = (-2.6768401 -1.5454737 -2.2910281) to (2.6768401 1.5454737 2.2910281) with tilt (-5.0173686e-16 -2.2998986e-05 -1.2999127e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30564993 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011823128 estimated relative force accuracy = 3.5604999e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.043654805 -3.240235 -2437.8975 -2437.8166 -1788.5684 5.3355177e-10 0.0794472 4.6858372e-10 -74.721595 -2406.0178 -2405.938 -1765.1798 5.2657465e-10 0.07840829 4.6245617e-10 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6775088 -1.5454737 -2.2910281) to (2.6775088 1.5454737 2.2910281) with tilt (-5.0173686e-16 -2.2998986e-05 -1.2999127e-15) triclinic box = (-2.6775088 -1.5458598 -2.2910281) to (2.6775088 1.5458598 2.2910281) with tilt (-5.0173686e-16 -2.2998986e-05 -1.2999127e-15) triclinic box = (-2.6775088 -1.5458598 -2.2916004) to (2.6775088 1.5458598 2.2916004) with tilt (-5.0173686e-16 -2.2998986e-05 -1.2999127e-15) triclinic box = (-2.6775088 -1.5458598 -2.2916004) to (2.6775088 1.5458598 2.2916004) with tilt (-5.018622e-16 -2.2998986e-05 -1.2999127e-15) triclinic box = (-2.6775088 -1.5458598 -2.2916004) to (2.6775088 1.5458598 2.2916004) with tilt (-5.018622e-16 -2.3004731e-05 -1.2999127e-15) triclinic box = (-2.6775088 -1.5458598 -2.2916004) to (2.6775088 1.5458598 2.2916004) with tilt (-5.018622e-16 -2.3004731e-05 -1.3002374e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563777 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011829509 estimated relative force accuracy = 3.5624216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.056662088 -3.2402262 -3378.014 -3377.9469 -3914.7453 4.7368117e-10 0.074900771 8.3084172e-10 -74.721392 -3333.8406 -3333.7744 -3863.5532 4.6748697e-10 0.073921314 8.1997702e-10 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6781775 -1.5458598 -2.2916004) to (2.6781775 1.5458598 2.2916004) with tilt (-5.018622e-16 -2.3004731e-05 -1.3002374e-15) triclinic box = (-2.6781775 -1.5462459 -2.2916004) to (2.6781775 1.5462459 2.2916004) with tilt (-5.018622e-16 -2.3004731e-05 -1.3002374e-15) triclinic box = (-2.6781775 -1.5462459 -2.2921727) to (2.6781775 1.5462459 2.2921727) with tilt (-5.018622e-16 -2.3004731e-05 -1.3002374e-15) triclinic box = (-2.6781775 -1.5462459 -2.2921727) to (2.6781775 1.5462459 2.2921727) with tilt (-5.0198754e-16 -2.3004731e-05 -1.3002374e-15) triclinic box = (-2.6781775 -1.5462459 -2.2921727) to (2.6781775 1.5462459 2.2921727) with tilt (-5.0198754e-16 -2.3010477e-05 -1.3002374e-15) triclinic box = (-2.6781775 -1.5462459 -2.2921727) to (2.6781775 1.5462459 2.2921727) with tilt (-5.0198754e-16 -2.3010477e-05 -1.3005621e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056256 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011835897 estimated relative force accuracy = 3.5643451e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.06966875 -3.2402071 -4312.809 -4312.7293 -6033.891 4.3447266e-10 0.072731276 5.659824e-10 -74.720952 -4256.4116 -4256.3329 -5954.9874 4.2879117e-10 0.071780189 5.585812e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6788462 -1.5462459 -2.2921727) to (2.6788462 1.5462459 2.2921727) with tilt (-5.0198754e-16 -2.3010477e-05 -1.3005621e-15) triclinic box = (-2.6788462 -1.5466319 -2.2921727) to (2.6788462 1.5466319 2.2921727) with tilt (-5.0198754e-16 -2.3010477e-05 -1.3005621e-15) triclinic box = (-2.6788462 -1.5466319 -2.2927451) to (2.6788462 1.5466319 2.2927451) with tilt (-5.0198754e-16 -2.3010477e-05 -1.3005621e-15) triclinic box = (-2.6788462 -1.5466319 -2.2927451) to (2.6788462 1.5466319 2.2927451) with tilt (-5.0211288e-16 -2.3010477e-05 -1.3005621e-15) triclinic box = (-2.6788462 -1.5466319 -2.2927451) to (2.6788462 1.5466319 2.2927451) with tilt (-5.0211288e-16 -2.3016222e-05 -1.3005621e-15) triclinic box = (-2.6788462 -1.5466319 -2.2927451) to (2.6788462 1.5466319 2.2927451) with tilt (-5.0211288e-16 -2.3016222e-05 -1.3008869e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30561344 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001184229 estimated relative force accuracy = 3.5662704e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.082674798 -3.2401896 -5243.0359 -5242.9813 -8148.4533 2.6247111e-10 0.065950296 6.4369277e-10 -74.720549 -5174.4742 -5174.4202 -8041.8981 2.5903884e-10 0.065087882 6.3527537e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.679515 -1.5466319 -2.2927451) to (2.679515 1.5466319 2.2927451) with tilt (-5.0211288e-16 -2.3016222e-05 -1.3008869e-15) triclinic box = (-2.679515 -1.547018 -2.2927451) to (2.679515 1.547018 2.2927451) with tilt (-5.0211288e-16 -2.3016222e-05 -1.3008869e-15) triclinic box = (-2.679515 -1.547018 -2.2933174) to (2.679515 1.547018 2.2933174) with tilt (-5.0211288e-16 -2.3016222e-05 -1.3008869e-15) triclinic box = (-2.679515 -1.547018 -2.2933174) to (2.679515 1.547018 2.2933174) with tilt (-5.0223822e-16 -2.3016222e-05 -1.3008869e-15) triclinic box = (-2.679515 -1.547018 -2.2933174) to (2.679515 1.547018 2.2933174) with tilt (-5.0223822e-16 -2.3021968e-05 -1.3008869e-15) triclinic box = (-2.679515 -1.547018 -2.2933174) to (2.679515 1.547018 2.2933174) with tilt (-5.0223822e-16 -2.3021968e-05 -1.3012116e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30560128 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011848689 estimated relative force accuracy = 3.5681974e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.095680257 -3.2401656 -6168.4179 -6168.333 -10256.135 7.1156454e-10 0.073973748 7.8453701e-10 -74.719994 -6087.7552 -6087.6713 -10122.018 7.022596e-10 0.073006413 7.7427783e-10 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6801837 -1.547018 -2.2933174) to (2.6801837 1.547018 2.2933174) with tilt (-5.0223822e-16 -2.3021968e-05 -1.3012116e-15) triclinic box = (-2.6801837 -1.5474041 -2.2933174) to (2.6801837 1.5474041 2.2933174) with tilt (-5.0223822e-16 -2.3021968e-05 -1.3012116e-15) triclinic box = (-2.6801837 -1.5474041 -2.2938897) to (2.6801837 1.5474041 2.2938897) with tilt (-5.0223822e-16 -2.3021968e-05 -1.3012116e-15) triclinic box = (-2.6801837 -1.5474041 -2.2938897) to (2.6801837 1.5474041 2.2938897) with tilt (-5.0236356e-16 -2.3021968e-05 -1.3012116e-15) triclinic box = (-2.6801837 -1.5474041 -2.2938897) to (2.6801837 1.5474041 2.2938897) with tilt (-5.0236356e-16 -2.3027713e-05 -1.3012116e-15) triclinic box = (-2.6801837 -1.5474041 -2.2938897) to (2.6801837 1.5474041 2.2938897) with tilt (-5.0236356e-16 -2.3027713e-05 -1.3015363e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30558912 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011855094 estimated relative force accuracy = 3.5701263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.10868657 -3.2401373 -7089.0755 -7089.0035 -12358.533 2.8545046e-10 0.060986757 7.1167428e-10 -74.719342 -6996.3736 -6996.3025 -12196.924 2.817177e-10 0.060189249 7.0236791e-10 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6808524 -1.5474041 -2.2938897) to (2.6808524 1.5474041 2.2938897) with tilt (-5.0236356e-16 -2.3027713e-05 -1.3015363e-15) triclinic box = (-2.6808524 -1.5477902 -2.2938897) to (2.6808524 1.5477902 2.2938897) with tilt (-5.0236356e-16 -2.3027713e-05 -1.3015363e-15) triclinic box = (-2.6808524 -1.5477902 -2.2944621) to (2.6808524 1.5477902 2.2944621) with tilt (-5.0236356e-16 -2.3027713e-05 -1.3015363e-15) triclinic box = (-2.6808524 -1.5477902 -2.2944621) to (2.6808524 1.5477902 2.2944621) with tilt (-5.024889e-16 -2.3027713e-05 -1.3015363e-15) triclinic box = (-2.6808524 -1.5477902 -2.2944621) to (2.6808524 1.5477902 2.2944621) with tilt (-5.024889e-16 -2.3033458e-05 -1.3015363e-15) triclinic box = (-2.6808524 -1.5477902 -2.2944621) to (2.6808524 1.5477902 2.2944621) with tilt (-5.024889e-16 -2.3033458e-05 -1.3018611e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557696 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011861505 estimated relative force accuracy = 3.5720569e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.12169179 -3.2401005 -8004.2315 -8004.1642 -14454.557 5.3345378e-10 0.068351521 9.0731636e-10 -74.718494 -7899.5623 -7899.4959 -14265.539 5.2647795e-10 0.067457706 8.9545163e-10 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6815211 -1.5477902 -2.2944621) to (2.6815211 1.5477902 2.2944621) with tilt (-5.024889e-16 -2.3033458e-05 -1.3018611e-15) triclinic box = (-2.6815211 -1.5481763 -2.2944621) to (2.6815211 1.5481763 2.2944621) with tilt (-5.024889e-16 -2.3033458e-05 -1.3018611e-15) triclinic box = (-2.6815211 -1.5481763 -2.2950344) to (2.6815211 1.5481763 2.2950344) with tilt (-5.024889e-16 -2.3033458e-05 -1.3018611e-15) triclinic box = (-2.6815211 -1.5481763 -2.2950344) to (2.6815211 1.5481763 2.2950344) with tilt (-5.0261424e-16 -2.3033458e-05 -1.3018611e-15) triclinic box = (-2.6815211 -1.5481763 -2.2950344) to (2.6815211 1.5481763 2.2950344) with tilt (-5.0261424e-16 -2.3039204e-05 -1.3018611e-15) triclinic box = (-2.6815211 -1.5481763 -2.2950344) to (2.6815211 1.5481763 2.2950344) with tilt (-5.0261424e-16 -2.3039204e-05 -1.3021858e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3055648 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011867922 estimated relative force accuracy = 3.5739893e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.13469626 -3.2400636 -8915.0159 -8914.9619 -16545.283 5.9040965e-10 0.053654307 5.0758022e-10 -74.717642 -8798.4366 -8798.3833 -16328.925 5.8268902e-10 0.052952684 5.0094273e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6821898 -1.5481763 -2.2950344) to (2.6821898 1.5481763 2.2950344) with tilt (-5.0261424e-16 -2.3039204e-05 -1.3021858e-15) triclinic box = (-2.6821898 -1.5485623 -2.2950344) to (2.6821898 1.5485623 2.2950344) with tilt (-5.0261424e-16 -2.3039204e-05 -1.3021858e-15) triclinic box = (-2.6821898 -1.5485623 -2.2956067) to (2.6821898 1.5485623 2.2956067) with tilt (-5.0261424e-16 -2.3039204e-05 -1.3021858e-15) triclinic box = (-2.6821898 -1.5485623 -2.2956067) to (2.6821898 1.5485623 2.2956067) with tilt (-5.0273958e-16 -2.3039204e-05 -1.3021858e-15) triclinic box = (-2.6821898 -1.5485623 -2.2956067) to (2.6821898 1.5485623 2.2956067) with tilt (-5.0273958e-16 -2.3044949e-05 -1.3021858e-15) triclinic box = (-2.6821898 -1.5485623 -2.2956067) to (2.6821898 1.5485623 2.2956067) with tilt (-5.0273958e-16 -2.3044949e-05 -1.3025105e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30555265 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011874344 estimated relative force accuracy = 3.5759235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.14770058 -3.2400226 -9821.4561 -9821.4097 -18629.858 4.4954956e-10 0.056813173 4.7846126e-10 -74.716696 -9693.0236 -9692.9777 -18386.241 4.4367092e-10 0.056070242 4.7220455e-10 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6828585 -1.5485623 -2.2956067) to (2.6828585 1.5485623 2.2956067) with tilt (-5.0273958e-16 -2.3044949e-05 -1.3025105e-15) triclinic box = (-2.6828585 -1.5489484 -2.2956067) to (2.6828585 1.5489484 2.2956067) with tilt (-5.0273958e-16 -2.3044949e-05 -1.3025105e-15) triclinic box = (-2.6828585 -1.5489484 -2.296179) to (2.6828585 1.5489484 2.296179) with tilt (-5.0273958e-16 -2.3044949e-05 -1.3025105e-15) triclinic box = (-2.6828585 -1.5489484 -2.296179) to (2.6828585 1.5489484 2.296179) with tilt (-5.0286492e-16 -2.3044949e-05 -1.3025105e-15) triclinic box = (-2.6828585 -1.5489484 -2.296179) to (2.6828585 1.5489484 2.296179) with tilt (-5.0286492e-16 -2.3050695e-05 -1.3025105e-15) triclinic box = (-2.6828585 -1.5489484 -2.296179) to (2.6828585 1.5489484 2.296179) with tilt (-5.0286492e-16 -2.3050695e-05 -1.3028353e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30554049 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011880773 estimated relative force accuracy = 3.5778595e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.16070551 -3.2399718 -10722.103 -10722.047 -20708.889 6.250119e-10 0.06085713 3.8620566e-10 -74.715526 -10581.893 -10581.837 -20438.085 6.1683879e-10 0.060061318 3.8115535e-10 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6835272 -1.5489484 -2.296179) to (2.6835272 1.5489484 2.296179) with tilt (-5.0286492e-16 -2.3050695e-05 -1.3028353e-15) triclinic box = (-2.6835272 -1.5493345 -2.296179) to (2.6835272 1.5493345 2.296179) with tilt (-5.0286492e-16 -2.3050695e-05 -1.3028353e-15) triclinic box = (-2.6835272 -1.5493345 -2.2967514) to (2.6835272 1.5493345 2.2967514) with tilt (-5.0286492e-16 -2.3050695e-05 -1.3028353e-15) triclinic box = (-2.6835272 -1.5493345 -2.2967514) to (2.6835272 1.5493345 2.2967514) with tilt (-5.0299026e-16 -2.3050695e-05 -1.3028353e-15) triclinic box = (-2.6835272 -1.5493345 -2.2967514) to (2.6835272 1.5493345 2.2967514) with tilt (-5.0299026e-16 -2.305644e-05 -1.3028353e-15) triclinic box = (-2.6835272 -1.5493345 -2.2967514) to (2.6835272 1.5493345 2.2967514) with tilt (-5.0299026e-16 -2.305644e-05 -1.30316e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30552834 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011887208 estimated relative force accuracy = 3.5797973e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.17370876 -3.23992 -11618.65 -11618.612 -22782.001 4.8735213e-10 0.056722012 6.5756372e-10 -74.71433 -11466.716 -11466.678 -22484.087 4.8097916e-10 0.055980273 6.4896493e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 10 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6841959 -1.5493345 -2.2967514) to (2.6841959 1.5493345 2.2967514) with tilt (-5.0299026e-16 -2.305644e-05 -1.30316e-15) triclinic box = (-2.6841959 -1.5497206 -2.2967514) to (2.6841959 1.5497206 2.2967514) with tilt (-5.0299026e-16 -2.305644e-05 -1.30316e-15) triclinic box = (-2.6841959 -1.5497206 -2.2973237) to (2.6841959 1.5497206 2.2973237) with tilt (-5.0299026e-16 -2.305644e-05 -1.30316e-15) triclinic box = (-2.6841959 -1.5497206 -2.2973237) to (2.6841959 1.5497206 2.2973237) with tilt (-5.031156e-16 -2.305644e-05 -1.30316e-15) triclinic box = (-2.6841959 -1.5497206 -2.2973237) to (2.6841959 1.5497206 2.2973237) with tilt (-5.031156e-16 -2.3062186e-05 -1.30316e-15) triclinic box = (-2.6841959 -1.5497206 -2.2973237) to (2.6841959 1.5497206 2.2973237) with tilt (-5.031156e-16 -2.3062186e-05 -1.3034847e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30551619 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011893648 estimated relative force accuracy = 3.5817368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.18671141 -3.2398656 -12510.878 -12510.868 -24849.762 6.0443787e-10 0.052629961 6.5890796e-10 -74.713075 -12347.277 -12347.267 -24524.808 5.9653379e-10 0.051941733 6.5029159e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6848646 -1.5497206 -2.2973237) to (2.6848646 1.5497206 2.2973237) with tilt (-5.031156e-16 -2.3062186e-05 -1.3034847e-15) triclinic box = (-2.6848646 -1.5501067 -2.2973237) to (2.6848646 1.5501067 2.2973237) with tilt (-5.031156e-16 -2.3062186e-05 -1.3034847e-15) triclinic box = (-2.6848646 -1.5501067 -2.297896) to (2.6848646 1.5501067 2.297896) with tilt (-5.031156e-16 -2.3062186e-05 -1.3034847e-15) triclinic box = (-2.6848646 -1.5501067 -2.297896) to (2.6848646 1.5501067 2.297896) with tilt (-5.0324094e-16 -2.3062186e-05 -1.3034847e-15) triclinic box = (-2.6848646 -1.5501067 -2.297896) to (2.6848646 1.5501067 2.297896) with tilt (-5.0324094e-16 -2.3067931e-05 -1.3034847e-15) triclinic box = (-2.6848646 -1.5501067 -2.297896) to (2.6848646 1.5501067 2.297896) with tilt (-5.0324094e-16 -2.3067931e-05 -1.3038095e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30550405 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011900095 estimated relative force accuracy = 3.5836781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.19971549 -3.2398027 -13397.533 -13397.479 -26911.221 4.752959e-10 0.041342373 8.7156598e-10 -74.711625 -13222.337 -13222.284 -26559.31 4.6908059e-10 0.04080175 8.6016875e-10 Loop time of 7.92e-07 on 1 procs for 0 steps with 10 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6855333 -1.5501067 -2.297896) to (2.6855333 1.5501067 2.297896) with tilt (-5.0324094e-16 -2.3067931e-05 -1.3038095e-15) triclinic box = (-2.6855333 -1.5504927 -2.297896) to (2.6855333 1.5504927 2.297896) with tilt (-5.0324094e-16 -2.3067931e-05 -1.3038095e-15) triclinic box = (-2.6855333 -1.5504927 -2.2984683) to (2.6855333 1.5504927 2.2984683) with tilt (-5.0324094e-16 -2.3067931e-05 -1.3038095e-15) triclinic box = (-2.6855333 -1.5504927 -2.2984683) to (2.6855333 1.5504927 2.2984683) with tilt (-5.0336628e-16 -2.3067931e-05 -1.3038095e-15) triclinic box = (-2.6855333 -1.5504927 -2.2984683) to (2.6855333 1.5504927 2.2984683) with tilt (-5.0336628e-16 -2.3073677e-05 -1.3038095e-15) triclinic box = (-2.6855333 -1.5504927 -2.2984683) to (2.6855333 1.5504927 2.2984683) with tilt (-5.0336628e-16 -2.3073677e-05 -1.3041342e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3054919 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011906547 estimated relative force accuracy = 3.5856212e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.2127182 -3.2397339 -14279.6 -14279.562 -28967.408 4.0712539e-10 0.05463233 7.9482137e-10 -74.71004 -14092.87 -14092.832 -28588.609 4.0180152e-10 0.053917918 7.844277e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.686202 -1.5504927 -2.2984683) to (2.686202 1.5504927 2.2984683) with tilt (-5.0336628e-16 -2.3073677e-05 -1.3041342e-15) triclinic box = (-2.686202 -1.5508788 -2.2984683) to (2.686202 1.5508788 2.2984683) with tilt (-5.0336628e-16 -2.3073677e-05 -1.3041342e-15) triclinic box = (-2.686202 -1.5508788 -2.2990407) to (2.686202 1.5508788 2.2990407) with tilt (-5.0336628e-16 -2.3073677e-05 -1.3041342e-15) triclinic box = (-2.686202 -1.5508788 -2.2990407) to (2.686202 1.5508788 2.2990407) with tilt (-5.0349162e-16 -2.3073677e-05 -1.3041342e-15) triclinic box = (-2.686202 -1.5508788 -2.2990407) to (2.686202 1.5508788 2.2990407) with tilt (-5.0349162e-16 -2.3079422e-05 -1.3041342e-15) triclinic box = (-2.686202 -1.5508788 -2.2990407) to (2.686202 1.5508788 2.2990407) with tilt (-5.0349162e-16 -2.3079422e-05 -1.3044589e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30547975 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011913005 estimated relative force accuracy = 3.5875661e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.22572019 -3.2396656 -15157.71 -15157.673 -31017.613 6.5483702e-10 0.050991714 6.9772714e-10 -74.708464 -14959.497 -14959.46 -30612.004 6.4627389e-10 0.050324909 6.8860315e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6868707 -1.5508788 -2.2990407) to (2.6868707 1.5508788 2.2990407) with tilt (-5.0349162e-16 -2.3079422e-05 -1.3044589e-15) triclinic box = (-2.6868707 -1.5512649 -2.2990407) to (2.6868707 1.5512649 2.2990407) with tilt (-5.0349162e-16 -2.3079422e-05 -1.3044589e-15) triclinic box = (-2.6868707 -1.5512649 -2.299613) to (2.6868707 1.5512649 2.299613) with tilt (-5.0349162e-16 -2.3079422e-05 -1.3044589e-15) triclinic box = (-2.6868707 -1.5512649 -2.299613) to (2.6868707 1.5512649 2.299613) with tilt (-5.0361696e-16 -2.3079422e-05 -1.3044589e-15) triclinic box = (-2.6868707 -1.5512649 -2.299613) to (2.6868707 1.5512649 2.299613) with tilt (-5.0361696e-16 -2.3085167e-05 -1.3044589e-15) triclinic box = (-2.6868707 -1.5512649 -2.299613) to (2.6868707 1.5512649 2.299613) with tilt (-5.0361696e-16 -2.3085167e-05 -1.3047837e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30113239 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016202733 estimated relative force accuracy = 4.8794049e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 457 0.23872155 -3.2395927 -16031.816 -16031.812 -33063.347 4.6695074e-10 0.044342586 9.893361e-10 -74.706783 -15822.172 -15822.168 -32630.986 4.6084455e-10 0.04376273 9.7639881e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 302.6% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6875395 -1.5512649 -2.299613) to (2.6875395 1.5512649 2.299613) with tilt (-5.0361696e-16 -2.3085167e-05 -1.3047837e-15) triclinic box = (-2.6875395 -1.551651 -2.299613) to (2.6875395 1.551651 2.299613) with tilt (-5.0361696e-16 -2.3085167e-05 -1.3047837e-15) triclinic box = (-2.6875395 -1.551651 -2.3001853) to (2.6875395 1.551651 2.3001853) with tilt (-5.0361696e-16 -2.3085167e-05 -1.3047837e-15) triclinic box = (-2.6875395 -1.551651 -2.3001853) to (2.6875395 1.551651 2.3001853) with tilt (-5.037423e-16 -2.3085167e-05 -1.3047837e-15) triclinic box = (-2.6875395 -1.551651 -2.3001853) to (2.6875395 1.551651 2.3001853) with tilt (-5.037423e-16 -2.3090913e-05 -1.3047837e-15) triclinic box = (-2.6875395 -1.551651 -2.3001853) to (2.6875395 1.551651 2.3001853) with tilt (-5.037423e-16 -2.3090913e-05 -1.3051084e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30545547 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011925939 estimated relative force accuracy = 3.5914612e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.25172397 -3.2394947 -16890.935 -16890.9 -35100.848 5.3718898e-10 0.028659956 7.1946945e-10 -74.704523 -16670.057 -16670.022 -34641.844 5.301643e-10 0.028285177 7.1006114e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6882082 -1.551651 -2.3001853) to (2.6882082 1.551651 2.3001853) with tilt (-5.037423e-16 -2.3090913e-05 -1.3051084e-15) triclinic box = (-2.6882082 -1.552037 -2.3001853) to (2.6882082 1.552037 2.3001853) with tilt (-5.037423e-16 -2.3090913e-05 -1.3051084e-15) triclinic box = (-2.6882082 -1.552037 -2.3007577) to (2.6882082 1.552037 2.3007577) with tilt (-5.037423e-16 -2.3090913e-05 -1.3051084e-15) triclinic box = (-2.6882082 -1.552037 -2.3007577) to (2.6882082 1.552037 2.3007577) with tilt (-5.0386764e-16 -2.3090913e-05 -1.3051084e-15) triclinic box = (-2.6882082 -1.552037 -2.3007577) to (2.6882082 1.552037 2.3007577) with tilt (-5.0386764e-16 -2.3096658e-05 -1.3051084e-15) triclinic box = (-2.6882082 -1.552037 -2.3007577) to (2.6882082 1.552037 2.3007577) with tilt (-5.0386764e-16 -2.3096658e-05 -1.3054331e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30544333 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011932415 estimated relative force accuracy = 3.5934114e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 457 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 457 0.26472552 -3.2394111 -17754.889 -17754.841 -37134.576 2.8256391e-10 0.044485651 8.3183098e-10 -74.702594 -17522.713 -17522.665 -36648.977 2.788689e-10 0.043903924 8.2095335e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 453.19576353196038099 found at scale 1.0002500000000000835 at step number 1 Changing box ... triclinic box = (-2.6755027 -1.552037 -2.3007577) to (2.6755027 1.552037 2.3007577) with tilt (-5.0386764e-16 -2.3096658e-05 -1.3054331e-15) triclinic box = (-2.6755027 -1.5447015 -2.3007577) to (2.6755027 1.5447015 2.3007577) with tilt (-5.0386764e-16 -2.3096658e-05 -1.3054331e-15) triclinic box = (-2.6755027 -1.5447015 -2.2898834) to (2.6755027 1.5447015 2.2898834) with tilt (-5.0386764e-16 -2.3096658e-05 -1.3054331e-15) triclinic box = (-2.6755027 -1.5447015 -2.2898834) to (2.6755027 1.5447015 2.2898834) with tilt (-5.0148618e-16 -2.3096658e-05 -1.3054331e-15) triclinic box = (-2.6755027 -1.5447015 -2.2898834) to (2.6755027 1.5447015 2.2898834) with tilt (-5.0148618e-16 -2.2987495e-05 -1.3054331e-15) triclinic box = (-2.6755027 -1.5447015 -2.2898834) to (2.6755027 1.5447015 2.2898834) with tilt (-5.0148618e-16 -2.2987495e-05 -1.2992632e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567427 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011810383 estimated relative force accuracy = 3.5566619e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 457 Per MPI rank memory allocation (min/avg/max) = 8.062 | 8.062 | 8.062 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 457 0 -3.2402552 -548.77689 -548.6989 2475.0776 6.0808299e-10 0.080588111 9.1333232e-10 -74.722061 -541.60068 -541.52371 2442.7117 6.0013125e-10 0.079534281 9.0138892e-10 462 0 -3.2402567 -536.23714 -536.19663 871.76495 4.0578491e-10 0.064079486 6.7767851e-10 -74.722096 -529.22491 -529.18493 860.36511 4.0047857e-10 0.063241535 6.6881669e-10 Loop time of 0.0115645 on 1 procs for 5 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.7220605446508 -74.7220955624448 -74.7220955624449 Force two-norm initial, final = 2.8214352 1.2550025 Force max component initial, final = 2.6917218 0.94441744 Final line search alpha, max atom move = 5.1701846e-08 4.8828125e-08 Iterations, force evaluations = 5 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0038746 | 0.0038746 | 0.0038746 | 0.0 | 33.50 Bond | 1.4866e-05 | 1.4866e-05 | 1.4866e-05 | 0.0 | 0.13 Kspace | 0.0023855 | 0.0023855 | 0.0023855 | 0.0 | 20.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045177 | 0.00045177 | 0.00045177 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.045e-06 | 6.045e-06 | 6.045e-06 | 0.0 | 0.05 Other | | 0.004832 | | | 41.78 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 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) = 0.30567077 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001181294 estimated relative force accuracy = 3.5574319e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 462 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) = 6.937 | 6.937 | 6.937 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 462 0.030445853 -3.2402567 -536.23789 -536.19738 866.80438 4.7672676e-10 0.062753042 1.2209737e-09 -74.722096 -529.22565 -529.18567 855.46941 4.7049273e-10 0.061932437 1.2050074e-09 481 0.003932866 -3.2402643 -142.21718 -142.12602 4054.692 3.9872826e-10 0.14028726 6.1484524e-10 -74.722269 -140.35744 -140.26747 4001.6699 3.935142e-10 0.13845276 6.0680508e-10 Loop time of 0.00599351 on 1 procs for 19 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7220955732154 -74.7222604502344 -74.7222693860388 Force two-norm initial, final = 1.5561029 0.20409215 Force max component initial, final = 0.70209806 0.090694044 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 19 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003307 | 0.003307 | 0.003307 | 0.0 | 55.18 Bond | 8.349e-06 | 8.349e-06 | 8.349e-06 | 0.0 | 0.14 Kspace | 0.0021789 | 0.0021789 | 0.0021789 | 0.0 | 36.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041241 | 0.00041241 | 0.00041241 | 0.0 | 6.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.687e-05 | | | 1.45 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 10 =========================== Changing box ... triclinic box = (-2.6619106 -1.5445771 -2.2904702) to (2.6619106 1.5445771 2.2904702) with tilt (1.2773337e-16 -2.2922473e-05 -1.0526125e-15) triclinic box = (-2.6619106 -1.5368542 -2.2904702) to (2.6619106 1.5368542 2.2904702) with tilt (1.2773337e-16 -2.2922473e-05 -1.0526125e-15) triclinic box = (-2.6619106 -1.5368542 -2.2790179) to (2.6619106 1.5368542 2.2790179) with tilt (1.2773337e-16 -2.2922473e-05 -1.0526125e-15) triclinic box = (-2.6619106 -1.5368542 -2.2790179) to (2.6619106 1.5368542 2.2790179) with tilt (1.270947e-16 -2.2922473e-05 -1.0526125e-15) triclinic box = (-2.6619106 -1.5368542 -2.2790179) to (2.6619106 1.5368542 2.2790179) with tilt (1.270947e-16 -2.2807861e-05 -1.0526125e-15) triclinic box = (-2.6619106 -1.5368542 -2.2790179) to (2.6619106 1.5368542 2.2790179) with tilt (1.270947e-16 -2.2807861e-05 -1.0473495e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3059146 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001168672 estimated relative force accuracy = 3.519421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.25629392 -3.2392604 19948.201 19948.349 48114.975 5.176811e-10 0.18142054 5.0308719e-10 -74.699119 19687.344 19687.49 47485.788 5.1091152e-10 0.17904815 4.9650845e-10 Loop time of 9.92e-07 on 1 procs for 0 steps with 10 atoms 201.6% 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 | | 9.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6625795 -1.5368542 -2.2790179) to (2.6625795 1.5368542 2.2790179) with tilt (1.270947e-16 -2.2807861e-05 -1.0473495e-15) triclinic box = (-2.6625795 -1.5372403 -2.2790179) to (2.6625795 1.5372403 2.2790179) with tilt (1.270947e-16 -2.2807861e-05 -1.0473495e-15) triclinic box = (-2.6625795 -1.5372403 -2.2795905) to (2.6625795 1.5372403 2.2795905) with tilt (1.270947e-16 -2.2807861e-05 -1.0473495e-15) triclinic box = (-2.6625795 -1.5372403 -2.2795905) to (2.6625795 1.5372403 2.2795905) with tilt (1.2712664e-16 -2.2807861e-05 -1.0473495e-15) triclinic box = (-2.6625795 -1.5372403 -2.2795905) to (2.6625795 1.5372403 2.2795905) with tilt (1.2712664e-16 -2.2813591e-05 -1.0473495e-15) triclinic box = (-2.6625795 -1.5372403 -2.2795905) to (2.6625795 1.5372403 2.2795905) with tilt (1.2712664e-16 -2.2813591e-05 -1.0476126e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590239 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011692974 estimated relative force accuracy = 3.5213045e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.24327919 -3.2393644 18891.264 18891.396 45851.201 2.2253901e-10 0.1803758 7.5226474e-10 -74.701519 18644.228 18644.359 45251.617 2.1962892e-10 0.17801707 7.4242757e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6632483 -1.5372403 -2.2795905) to (2.6632483 1.5372403 2.2795905) with tilt (1.2712664e-16 -2.2813591e-05 -1.0476126e-15) triclinic box = (-2.6632483 -1.5376265 -2.2795905) to (2.6632483 1.5376265 2.2795905) with tilt (1.2712664e-16 -2.2813591e-05 -1.0476126e-15) triclinic box = (-2.6632483 -1.5376265 -2.2801631) to (2.6632483 1.5376265 2.2801631) with tilt (1.2712664e-16 -2.2813591e-05 -1.0476126e-15) triclinic box = (-2.6632483 -1.5376265 -2.2801631) to (2.6632483 1.5376265 2.2801631) with tilt (1.2715857e-16 -2.2813591e-05 -1.0476126e-15) triclinic box = (-2.6632483 -1.5376265 -2.2801631) to (2.6632483 1.5376265 2.2801631) with tilt (1.2715857e-16 -2.2819322e-05 -1.0476126e-15) triclinic box = (-2.6632483 -1.5376265 -2.2801631) to (2.6632483 1.5376265 2.2801631) with tilt (1.2715857e-16 -2.2819322e-05 -1.0478758e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30589018 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011699235 estimated relative force accuracy = 3.5231897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.23026474 -3.2394556 17840.905 17841.05 43594.299 4.3068654e-10 0.18183338 4.4042156e-10 -74.703621 17607.604 17607.747 43024.228 4.2505457e-10 0.17945559 4.3466228e-10 Loop time of 8.72e-07 on 1 procs for 0 steps with 10 atoms 114.7% 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 | | 8.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6639171 -1.5376265 -2.2801631) to (2.6639171 1.5376265 2.2801631) with tilt (1.2715857e-16 -2.2819322e-05 -1.0478758e-15) triclinic box = (-2.6639171 -1.5380126 -2.2801631) to (2.6639171 1.5380126 2.2801631) with tilt (1.2715857e-16 -2.2819322e-05 -1.0478758e-15) triclinic box = (-2.6639171 -1.5380126 -2.2807357) to (2.6639171 1.5380126 2.2807357) with tilt (1.2715857e-16 -2.2819322e-05 -1.0478758e-15) triclinic box = (-2.6639171 -1.5380126 -2.2807357) to (2.6639171 1.5380126 2.2807357) with tilt (1.271905e-16 -2.2819322e-05 -1.0478758e-15) triclinic box = (-2.6639171 -1.5380126 -2.2807357) to (2.6639171 1.5380126 2.2807357) with tilt (1.271905e-16 -2.2825052e-05 -1.0478758e-15) triclinic box = (-2.6639171 -1.5380126 -2.2807357) to (2.6639171 1.5380126 2.2807357) with tilt (1.271905e-16 -2.2825052e-05 -1.0481389e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30587798 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011705501 estimated relative force accuracy = 3.5250768e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.21725142 -3.2395438 16795.645 16795.797 41343.572 1.569197e-11 0.17398509 -7.4331946e-11 -74.705656 16576.013 16576.163 40802.934 1.5486771e-11 0.17170993 -7.3359927e-11 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 297.6% 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 | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6645859 -1.5380126 -2.2807357) to (2.6645859 1.5380126 2.2807357) with tilt (1.271905e-16 -2.2825052e-05 -1.0481389e-15) triclinic box = (-2.6645859 -1.5383988 -2.2807357) to (2.6645859 1.5383988 2.2807357) with tilt (1.271905e-16 -2.2825052e-05 -1.0481389e-15) triclinic box = (-2.6645859 -1.5383988 -2.2813083) to (2.6645859 1.5383988 2.2813083) with tilt (1.271905e-16 -2.2825052e-05 -1.0481389e-15) triclinic box = (-2.6645859 -1.5383988 -2.2813083) to (2.6645859 1.5383988 2.2813083) with tilt (1.2722244e-16 -2.2825052e-05 -1.0481389e-15) triclinic box = (-2.6645859 -1.5383988 -2.2813083) to (2.6645859 1.5383988 2.2813083) with tilt (1.2722244e-16 -2.2830783e-05 -1.0481389e-15) triclinic box = (-2.6645859 -1.5383988 -2.2813083) to (2.6645859 1.5383988 2.2813083) with tilt (1.2722244e-16 -2.2830783e-05 -1.0484021e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30149747 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015897007 estimated relative force accuracy = 4.7873366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 481 0.20423806 -3.2396329 15756.377 15756.498 39098.804 7.1408432e-11 0.16860199 -2.2031591e-10 -74.70771 15550.335 15550.454 38587.52 7.0474643e-11 0.16639723 -2.174349e-10 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6652547 -1.5383988 -2.2813083) to (2.6652547 1.5383988 2.2813083) with tilt (1.2722244e-16 -2.2830783e-05 -1.0484021e-15) triclinic box = (-2.6652547 -1.5387849 -2.2813083) to (2.6652547 1.5387849 2.2813083) with tilt (1.2722244e-16 -2.2830783e-05 -1.0484021e-15) triclinic box = (-2.6652547 -1.5387849 -2.2818809) to (2.6652547 1.5387849 2.2818809) with tilt (1.2722244e-16 -2.2830783e-05 -1.0484021e-15) triclinic box = (-2.6652547 -1.5387849 -2.2818809) to (2.6652547 1.5387849 2.2818809) with tilt (1.2725437e-16 -2.2830783e-05 -1.0484021e-15) triclinic box = (-2.6652547 -1.5387849 -2.2818809) to (2.6652547 1.5387849 2.2818809) with tilt (1.2725437e-16 -2.2836514e-05 -1.0484021e-15) triclinic box = (-2.6652547 -1.5387849 -2.2818809) to (2.6652547 1.5387849 2.2818809) with tilt (1.2725437e-16 -2.2836514e-05 -1.0486652e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585358 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011718051 estimated relative force accuracy = 3.5288563e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.19122476 -3.2397121 14720.637 14720.812 36861.5 -8.2114054e-12 0.17351617 -4.5742778e-10 -74.709537 14528.139 14528.312 36379.472 -8.1040271e-12 0.17124714 -4.5144612e-10 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6659236 -1.5387849 -2.2818809) to (2.6659236 1.5387849 2.2818809) with tilt (1.2725437e-16 -2.2836514e-05 -1.0486652e-15) triclinic box = (-2.6659236 -1.539171 -2.2818809) to (2.6659236 1.539171 2.2818809) with tilt (1.2725437e-16 -2.2836514e-05 -1.0486652e-15) triclinic box = (-2.6659236 -1.539171 -2.2824536) to (2.6659236 1.539171 2.2824536) with tilt (1.2725437e-16 -2.2836514e-05 -1.0486652e-15) triclinic box = (-2.6659236 -1.539171 -2.2824536) to (2.6659236 1.539171 2.2824536) with tilt (1.272863e-16 -2.2836514e-05 -1.0486652e-15) triclinic box = (-2.6659236 -1.539171 -2.2824536) to (2.6659236 1.539171 2.2824536) with tilt (1.272863e-16 -2.2842244e-05 -1.0486652e-15) triclinic box = (-2.6659236 -1.539171 -2.2824536) to (2.6659236 1.539171 2.2824536) with tilt (1.272863e-16 -2.2842244e-05 -1.0489284e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584138 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011724335 estimated relative force accuracy = 3.5307488e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.17821146 -3.2397282 13717.67 13717.837 34638.564 -1.9769229e-10 0.16921075 -4.965819e-10 -74.709907 13538.287 13538.452 34185.605 -1.9510712e-10 0.16699802 -4.9008823e-10 Loop time of 7.71e-07 on 1 procs for 0 steps with 10 atoms 129.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7434 Ave neighs/atom = 743.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6665924 -1.539171 -2.2824536) to (2.6665924 1.539171 2.2824536) with tilt (1.272863e-16 -2.2842244e-05 -1.0489284e-15) triclinic box = (-2.6665924 -1.5395572 -2.2824536) to (2.6665924 1.5395572 2.2824536) with tilt (1.272863e-16 -2.2842244e-05 -1.0489284e-15) triclinic box = (-2.6665924 -1.5395572 -2.2830262) to (2.6665924 1.5395572 2.2830262) with tilt (1.272863e-16 -2.2842244e-05 -1.0489284e-15) triclinic box = (-2.6665924 -1.5395572 -2.2830262) to (2.6665924 1.5395572 2.2830262) with tilt (1.2731824e-16 -2.2842244e-05 -1.0489284e-15) triclinic box = (-2.6665924 -1.5395572 -2.2830262) to (2.6665924 1.5395572 2.2830262) with tilt (1.2731824e-16 -2.2847975e-05 -1.0489284e-15) triclinic box = (-2.6665924 -1.5395572 -2.2830262) to (2.6665924 1.5395572 2.2830262) with tilt (1.2731824e-16 -2.2847975e-05 -1.0491915e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30582918 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011730626 estimated relative force accuracy = 3.532643e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.16519993 -3.2397999 12694.42 12693.234 32414.361 -5.5732467e-11 -1.0049712 -3.5705761e-10 -74.711562 12528.419 12527.248 31990.487 -5.5003669e-11 -0.99182947 -3.5238847e-10 Loop time of 8.82e-07 on 1 procs for 0 steps with 10 atoms 113.4% 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 | | 8.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6672612 -1.5395572 -2.2830262) to (2.6672612 1.5395572 2.2830262) with tilt (1.2731824e-16 -2.2847975e-05 -1.0491915e-15) triclinic box = (-2.6672612 -1.5399433 -2.2830262) to (2.6672612 1.5399433 2.2830262) with tilt (1.2731824e-16 -2.2847975e-05 -1.0491915e-15) triclinic box = (-2.6672612 -1.5399433 -2.2835988) to (2.6672612 1.5399433 2.2835988) with tilt (1.2731824e-16 -2.2847975e-05 -1.0491915e-15) triclinic box = (-2.6672612 -1.5399433 -2.2835988) to (2.6672612 1.5399433 2.2835988) with tilt (1.2735017e-16 -2.2847975e-05 -1.0491915e-15) triclinic box = (-2.6672612 -1.5399433 -2.2835988) to (2.6672612 1.5399433 2.2835988) with tilt (1.2735017e-16 -2.2853706e-05 -1.0491915e-15) triclinic box = (-2.6672612 -1.5399433 -2.2835988) to (2.6672612 1.5399433 2.2835988) with tilt (1.2735017e-16 -2.2853706e-05 -1.0494547e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581699 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011736922 estimated relative force accuracy = 3.5345391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.15218732 -3.2398637 11676.429 11676.593 30197.461 -5.5656732e-11 0.16202113 -5.9206764e-10 -74.713033 11523.739 11523.901 29802.577 -5.4928924e-11 0.15990242 -5.8432533e-10 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.66793 -1.5399433 -2.2835988) to (2.66793 1.5399433 2.2835988) with tilt (1.2735017e-16 -2.2853706e-05 -1.0494547e-15) triclinic box = (-2.66793 -1.5403295 -2.2835988) to (2.66793 1.5403295 2.2835988) with tilt (1.2735017e-16 -2.2853706e-05 -1.0494547e-15) triclinic box = (-2.66793 -1.5403295 -2.2841714) to (2.66793 1.5403295 2.2841714) with tilt (1.2735017e-16 -2.2853706e-05 -1.0494547e-15) triclinic box = (-2.66793 -1.5403295 -2.2841714) to (2.66793 1.5403295 2.2841714) with tilt (1.273821e-16 -2.2853706e-05 -1.0494547e-15) triclinic box = (-2.66793 -1.5403295 -2.2841714) to (2.66793 1.5403295 2.2841714) with tilt (1.273821e-16 -2.2859436e-05 -1.0494547e-15) triclinic box = (-2.66793 -1.5403295 -2.2841714) to (2.66793 1.5403295 2.2841714) with tilt (1.273821e-16 -2.2859436e-05 -1.0497178e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580479 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011743224 estimated relative force accuracy = 3.536437e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.13917565 -3.2399226 10663.18 10663.333 27984.976 -2.2180285e-10 0.15449864 -7.823121e-10 -74.714391 10523.74 10523.891 27619.024 -2.1890239e-10 0.1524783 -7.7208201e-10 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6685988 -1.5403295 -2.2841714) to (2.6685988 1.5403295 2.2841714) with tilt (1.273821e-16 -2.2859436e-05 -1.0497178e-15) triclinic box = (-2.6685988 -1.5407156 -2.2841714) to (2.6685988 1.5407156 2.2841714) with tilt (1.273821e-16 -2.2859436e-05 -1.0497178e-15) triclinic box = (-2.6685988 -1.5407156 -2.284744) to (2.6685988 1.5407156 2.284744) with tilt (1.273821e-16 -2.2859436e-05 -1.0497178e-15) triclinic box = (-2.6685988 -1.5407156 -2.284744) to (2.6685988 1.5407156 2.284744) with tilt (1.2741404e-16 -2.2859436e-05 -1.0497178e-15) triclinic box = (-2.6685988 -1.5407156 -2.284744) to (2.6685988 1.5407156 2.284744) with tilt (1.2741404e-16 -2.2865167e-05 -1.0497178e-15) triclinic box = (-2.6685988 -1.5407156 -2.284744) to (2.6685988 1.5407156 2.284744) with tilt (1.2741404e-16 -2.2865167e-05 -1.049981e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3057926 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011749532 estimated relative force accuracy = 3.5383366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.12616461 -3.2399765 9655.0253 9655.1897 25778.393 -3.0837819e-10 0.15466853 -9.0928807e-10 -74.715634 9528.7691 9528.9314 25441.296 -3.0434561e-10 0.15264597 -8.9739755e-10 Loop time of 8.42e-07 on 1 procs for 0 steps with 10 atoms 118.8% 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 | | 8.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6692677 -1.5407156 -2.284744) to (2.6692677 1.5407156 2.284744) with tilt (1.2741404e-16 -2.2865167e-05 -1.049981e-15) triclinic box = (-2.6692677 -1.5411018 -2.284744) to (2.6692677 1.5411018 2.284744) with tilt (1.2741404e-16 -2.2865167e-05 -1.049981e-15) triclinic box = (-2.6692677 -1.5411018 -2.2853167) to (2.6692677 1.5411018 2.2853167) with tilt (1.2741404e-16 -2.2865167e-05 -1.049981e-15) triclinic box = (-2.6692677 -1.5411018 -2.2853167) to (2.6692677 1.5411018 2.2853167) with tilt (1.2744597e-16 -2.2865167e-05 -1.049981e-15) triclinic box = (-2.6692677 -1.5411018 -2.2853167) to (2.6692677 1.5411018 2.2853167) with tilt (1.2744597e-16 -2.2870897e-05 -1.049981e-15) triclinic box = (-2.6692677 -1.5411018 -2.2853167) to (2.6692677 1.5411018 2.2853167) with tilt (1.2744597e-16 -2.2870897e-05 -1.0502441e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30141997 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015961093 estimated relative force accuracy = 4.8066358e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 481 0.11315439 -3.2400316 8650.7462 8650.8435 23578.082 -2.167602e-10 0.14829404 -4.736155e-10 -74.716905 8537.6227 8537.7187 23269.758 -2.1392568e-10 0.14635484 -4.6742215e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6699365 -1.5411018 -2.2853167) to (2.6699365 1.5411018 2.2853167) with tilt (1.2744597e-16 -2.2870897e-05 -1.0502441e-15) triclinic box = (-2.6699365 -1.5414879 -2.2853167) to (2.6699365 1.5414879 2.2853167) with tilt (1.2744597e-16 -2.2870897e-05 -1.0502441e-15) triclinic box = (-2.6699365 -1.5414879 -2.2858893) to (2.6699365 1.5414879 2.2858893) with tilt (1.2744597e-16 -2.2870897e-05 -1.0502441e-15) triclinic box = (-2.6699365 -1.5414879 -2.2858893) to (2.6699365 1.5414879 2.2858893) with tilt (1.274779e-16 -2.2870897e-05 -1.0502441e-15) triclinic box = (-2.6699365 -1.5414879 -2.2858893) to (2.6699365 1.5414879 2.2858893) with tilt (1.274779e-16 -2.2876628e-05 -1.0502441e-15) triclinic box = (-2.6699365 -1.5414879 -2.2858893) to (2.6699365 1.5414879 2.2858893) with tilt (1.274779e-16 -2.2876628e-05 -1.0505073e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30576822 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011762166 estimated relative force accuracy = 3.5421413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.10014272 -3.2400758 7654.2359 7654.3818 21384.39 -3.0559028e-10 0.14302323 -5.8420374e-10 -74.717923 7554.1435 7554.2875 21104.752 -3.0159416e-10 0.14115295 -5.7656426e-10 Loop time of 7.62e-07 on 1 procs for 0 steps with 10 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6706053 -1.5414879 -2.2858893) to (2.6706053 1.5414879 2.2858893) with tilt (1.274779e-16 -2.2876628e-05 -1.0505073e-15) triclinic box = (-2.6706053 -1.5418741 -2.2858893) to (2.6706053 1.5418741 2.2858893) with tilt (1.274779e-16 -2.2876628e-05 -1.0505073e-15) triclinic box = (-2.6706053 -1.5418741 -2.2864619) to (2.6706053 1.5418741 2.2864619) with tilt (1.274779e-16 -2.2876628e-05 -1.0505073e-15) triclinic box = (-2.6706053 -1.5418741 -2.2864619) to (2.6706053 1.5418741 2.2864619) with tilt (1.2750984e-16 -2.2876628e-05 -1.0505073e-15) triclinic box = (-2.6706053 -1.5418741 -2.2864619) to (2.6706053 1.5418741 2.2864619) with tilt (1.2750984e-16 -2.2882359e-05 -1.0505073e-15) triclinic box = (-2.6706053 -1.5418741 -2.2864619) to (2.6706053 1.5418741 2.2864619) with tilt (1.2750984e-16 -2.2882359e-05 -1.0507705e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575603 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011768492 estimated relative force accuracy = 3.5440464e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.087131932 -3.2401137 6661.7663 6661.8978 19196.617 -1.1338619e-10 0.14565519 -1.8123497e-11 -74.718798 6574.6521 6574.782 18945.588 -1.1190347e-10 0.14375049 -1.7886501e-11 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6712741 -1.5418741 -2.2864619) to (2.6712741 1.5418741 2.2864619) with tilt (1.2750984e-16 -2.2882359e-05 -1.0507705e-15) triclinic box = (-2.6712741 -1.5422602 -2.2864619) to (2.6712741 1.5422602 2.2864619) with tilt (1.2750984e-16 -2.2882359e-05 -1.0507705e-15) triclinic box = (-2.6712741 -1.5422602 -2.2870345) to (2.6712741 1.5422602 2.2870345) with tilt (1.2750984e-16 -2.2882359e-05 -1.0507705e-15) triclinic box = (-2.6712741 -1.5422602 -2.2870345) to (2.6712741 1.5422602 2.2870345) with tilt (1.2754177e-16 -2.2882359e-05 -1.0507705e-15) triclinic box = (-2.6712741 -1.5422602 -2.2870345) to (2.6712741 1.5422602 2.2870345) with tilt (1.2754177e-16 -2.2888089e-05 -1.0507705e-15) triclinic box = (-2.6712741 -1.5422602 -2.2870345) to (2.6712741 1.5422602 2.2870345) with tilt (1.2754177e-16 -2.2888089e-05 -1.0510336e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574385 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011774824 estimated relative force accuracy = 3.5459532e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.0741228 -3.2401517 5674.0819 5674.2165 17015.033 -1.7693246e-10 0.15465736 -8.7539714e-10 -74.719675 5599.8835 5600.0163 16792.532 -1.7461876e-10 0.15263494 -8.639498e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.671943 -1.5422602 -2.2870345) to (2.671943 1.5422602 2.2870345) with tilt (1.2754177e-16 -2.2888089e-05 -1.0510336e-15) triclinic box = (-2.671943 -1.5426463 -2.2870345) to (2.671943 1.5426463 2.2870345) with tilt (1.2754177e-16 -2.2888089e-05 -1.0510336e-15) triclinic box = (-2.671943 -1.5426463 -2.2876071) to (2.671943 1.5426463 2.2876071) with tilt (1.2754177e-16 -2.2888089e-05 -1.0510336e-15) triclinic box = (-2.671943 -1.5426463 -2.2876071) to (2.671943 1.5426463 2.2876071) with tilt (1.275737e-16 -2.2888089e-05 -1.0510336e-15) triclinic box = (-2.671943 -1.5426463 -2.2876071) to (2.671943 1.5426463 2.2876071) with tilt (1.275737e-16 -2.289382e-05 -1.0510336e-15) triclinic box = (-2.671943 -1.5426463 -2.2876071) to (2.671943 1.5426463 2.2876071) with tilt (1.275737e-16 -2.289382e-05 -1.0512968e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573166 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011781162 estimated relative force accuracy = 3.5478618e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.061112516 -3.240184 4691.6724 4691.8115 14839.571 -2.9984664e-10 0.13726472 -9.7879743e-10 -74.720418 4630.3206 4630.4579 14645.518 -2.9592563e-10 0.13546974 -9.6599796e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6726118 -1.5426463 -2.2876071) to (2.6726118 1.5426463 2.2876071) with tilt (1.275737e-16 -2.289382e-05 -1.0512968e-15) triclinic box = (-2.6726118 -1.5430325 -2.2876071) to (2.6726118 1.5430325 2.2876071) with tilt (1.275737e-16 -2.289382e-05 -1.0512968e-15) triclinic box = (-2.6726118 -1.5430325 -2.2881797) to (2.6726118 1.5430325 2.2881797) with tilt (1.275737e-16 -2.289382e-05 -1.0512968e-15) triclinic box = (-2.6726118 -1.5430325 -2.2881797) to (2.6726118 1.5430325 2.2881797) with tilt (1.2760564e-16 -2.289382e-05 -1.0512968e-15) triclinic box = (-2.6726118 -1.5430325 -2.2881797) to (2.6726118 1.5430325 2.2881797) with tilt (1.2760564e-16 -2.2899551e-05 -1.0512968e-15) triclinic box = (-2.6726118 -1.5430325 -2.2881797) to (2.6726118 1.5430325 2.2881797) with tilt (1.2760564e-16 -2.2899551e-05 -1.0515599e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571948 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011787505 estimated relative force accuracy = 3.5497723e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.048103475 -3.2402073 3715.2763 3715.4101 12670.52 -5.4494366e-10 0.1437155 -1.2804276e-09 -74.720956 3666.6926 3666.8247 12504.831 -5.3781758e-10 0.14183617 -1.2636837e-09 Loop time of 6.62e-07 on 1 procs for 0 steps with 10 atoms 151.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6732806 -1.5430325 -2.2881797) to (2.6732806 1.5430325 2.2881797) with tilt (1.2760564e-16 -2.2899551e-05 -1.0515599e-15) triclinic box = (-2.6732806 -1.5434186 -2.2881797) to (2.6732806 1.5434186 2.2881797) with tilt (1.2760564e-16 -2.2899551e-05 -1.0515599e-15) triclinic box = (-2.6732806 -1.5434186 -2.2887524) to (2.6732806 1.5434186 2.2887524) with tilt (1.2760564e-16 -2.2899551e-05 -1.0515599e-15) triclinic box = (-2.6732806 -1.5434186 -2.2887524) to (2.6732806 1.5434186 2.2887524) with tilt (1.2763757e-16 -2.2899551e-05 -1.0515599e-15) triclinic box = (-2.6732806 -1.5434186 -2.2887524) to (2.6732806 1.5434186 2.2887524) with tilt (1.2763757e-16 -2.2905281e-05 -1.0515599e-15) triclinic box = (-2.6732806 -1.5434186 -2.2887524) to (2.6732806 1.5434186 2.2887524) with tilt (1.2763757e-16 -2.2905281e-05 -1.0518231e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3057073 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011793855 estimated relative force accuracy = 3.5516845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.035095529 -3.2402288 2743.2148 2743.2965 10507.579 -3.7976074e-10 0.12731476 -8.9320768e-10 -74.721451 2707.3425 2707.4232 10370.174 -3.7479471e-10 0.1256499 -8.8152744e-10 Loop time of 7.71e-07 on 1 procs for 0 steps with 10 atoms 129.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6739494 -1.5434186 -2.2887524) to (2.6739494 1.5434186 2.2887524) with tilt (1.2763757e-16 -2.2905281e-05 -1.0518231e-15) triclinic box = (-2.6739494 -1.5438048 -2.2887524) to (2.6739494 1.5438048 2.2887524) with tilt (1.2763757e-16 -2.2905281e-05 -1.0518231e-15) triclinic box = (-2.6739494 -1.5438048 -2.289325) to (2.6739494 1.5438048 2.289325) with tilt (1.2763757e-16 -2.2905281e-05 -1.0518231e-15) triclinic box = (-2.6739494 -1.5438048 -2.289325) to (2.6739494 1.5438048 2.289325) with tilt (1.276695e-16 -2.2905281e-05 -1.0518231e-15) triclinic box = (-2.6739494 -1.5438048 -2.289325) to (2.6739494 1.5438048 2.289325) with tilt (1.276695e-16 -2.2911012e-05 -1.0518231e-15) triclinic box = (-2.6739494 -1.5438048 -2.289325) to (2.6739494 1.5438048 2.289325) with tilt (1.276695e-16 -2.2911012e-05 -1.0520862e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569512 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011800211 estimated relative force accuracy = 3.5535985e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.022086348 -3.2402479 1775.7953 1775.8926 8350.3227 -1.9470244e-10 0.13406254 -1.4920471e-09 -74.721891 1752.5737 1752.6697 8241.1278 -1.9215637e-10 0.13230944 -1.472536e-09 Loop time of 7.62e-07 on 1 procs for 0 steps with 10 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6746182 -1.5438048 -2.289325) to (2.6746182 1.5438048 2.289325) with tilt (1.276695e-16 -2.2911012e-05 -1.0520862e-15) triclinic box = (-2.6746182 -1.5441909 -2.289325) to (2.6746182 1.5441909 2.289325) with tilt (1.276695e-16 -2.2911012e-05 -1.0520862e-15) triclinic box = (-2.6746182 -1.5441909 -2.2898976) to (2.6746182 1.5441909 2.2898976) with tilt (1.276695e-16 -2.2911012e-05 -1.0520862e-15) triclinic box = (-2.6746182 -1.5441909 -2.2898976) to (2.6746182 1.5441909 2.2898976) with tilt (1.2770144e-16 -2.2911012e-05 -1.0520862e-15) triclinic box = (-2.6746182 -1.5441909 -2.2898976) to (2.6746182 1.5441909 2.2898976) with tilt (1.2770144e-16 -2.2916742e-05 -1.0520862e-15) triclinic box = (-2.6746182 -1.5441909 -2.2898976) to (2.6746182 1.5441909 2.2898976) with tilt (1.2770144e-16 -2.2916742e-05 -1.0523494e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568295 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011806573 estimated relative force accuracy = 3.5555143e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.0090786107 -3.2402567 814.77055 814.9184 6199.6475 -3.699957e-10 0.13347507 -1.3004494e-09 -74.722096 804.11601 804.26193 6118.5764 -3.6515737e-10 0.13172965 -1.2834437e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6752871 -1.5441909 -2.2898976) to (2.6752871 1.5441909 2.2898976) with tilt (1.2770144e-16 -2.2916742e-05 -1.0523494e-15) triclinic box = (-2.6752871 -1.5445771 -2.2898976) to (2.6752871 1.5445771 2.2898976) with tilt (1.2770144e-16 -2.2916742e-05 -1.0523494e-15) triclinic box = (-2.6752871 -1.5445771 -2.2904702) to (2.6752871 1.5445771 2.2904702) with tilt (1.2770144e-16 -2.2916742e-05 -1.0523494e-15) triclinic box = (-2.6752871 -1.5445771 -2.2904702) to (2.6752871 1.5445771 2.2904702) with tilt (1.2773337e-16 -2.2916742e-05 -1.0523494e-15) triclinic box = (-2.6752871 -1.5445771 -2.2904702) to (2.6752871 1.5445771 2.2904702) with tilt (1.2773337e-16 -2.2922473e-05 -1.0523494e-15) triclinic box = (-2.6752871 -1.5445771 -2.2904702) to (2.6752871 1.5445771 2.2904702) with tilt (1.2773337e-16 -2.2922473e-05 -1.0526125e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567077 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001181294 estimated relative force accuracy = 3.5574319e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.003932866 -3.2402643 -142.21718 -142.12602 4054.692 -6.300368e-10 0.14028726 -1.4063308e-09 -74.722269 -140.35744 -140.26747 4001.6699 -6.2179797e-10 0.13845276 -1.3879406e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6759559 -1.5445771 -2.2904702) to (2.6759559 1.5445771 2.2904702) with tilt (1.2773337e-16 -2.2922473e-05 -1.0526125e-15) triclinic box = (-2.6759559 -1.5449632 -2.2904702) to (2.6759559 1.5449632 2.2904702) with tilt (1.2773337e-16 -2.2922473e-05 -1.0526125e-15) triclinic box = (-2.6759559 -1.5449632 -2.2910428) to (2.6759559 1.5449632 2.2910428) with tilt (1.2773337e-16 -2.2922473e-05 -1.0526125e-15) triclinic box = (-2.6759559 -1.5449632 -2.2910428) to (2.6759559 1.5449632 2.2910428) with tilt (1.277653e-16 -2.2922473e-05 -1.0526125e-15) triclinic box = (-2.6759559 -1.5449632 -2.2910428) to (2.6759559 1.5449632 2.2910428) with tilt (1.277653e-16 -2.2928204e-05 -1.0526125e-15) triclinic box = (-2.6759559 -1.5449632 -2.2910428) to (2.6759559 1.5449632 2.2910428) with tilt (1.277653e-16 -2.2928204e-05 -1.0528757e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30130924 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016053282 estimated relative force accuracy = 4.8343983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 481 0.016939316 -3.2402676 -1095.3728 -1095.2947 1914.8528 -8.0238361e-10 0.12486977 -1.6460495e-09 -74.722346 -1081.0489 -1080.9718 1889.8127 -7.9189106e-10 0.12323689 -1.6245246e-09 Loop time of 7.82e-07 on 1 procs for 0 steps with 10 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6766247 -1.5449632 -2.2910428) to (2.6766247 1.5449632 2.2910428) with tilt (1.277653e-16 -2.2928204e-05 -1.0528757e-15) triclinic box = (-2.6766247 -1.5453494 -2.2910428) to (2.6766247 1.5453494 2.2910428) with tilt (1.277653e-16 -2.2928204e-05 -1.0528757e-15) triclinic box = (-2.6766247 -1.5453494 -2.2916154) to (2.6766247 1.5453494 2.2916154) with tilt (1.277653e-16 -2.2928204e-05 -1.0528757e-15) triclinic box = (-2.6766247 -1.5453494 -2.2916154) to (2.6766247 1.5453494 2.2916154) with tilt (1.2779724e-16 -2.2928204e-05 -1.0528757e-15) triclinic box = (-2.6766247 -1.5453494 -2.2916154) to (2.6766247 1.5453494 2.2916154) with tilt (1.2779724e-16 -2.2933934e-05 -1.0528757e-15) triclinic box = (-2.6766247 -1.5453494 -2.2916154) to (2.6766247 1.5453494 2.2916154) with tilt (1.2779724e-16 -2.2933934e-05 -1.0531388e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30564643 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011825693 estimated relative force accuracy = 3.5612724e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.029946408 -3.2402487 -2034.9601 -2034.8966 -211.17741 -7.8850046e-10 0.11191552 -1.9174299e-09 -74.721911 -2008.3494 -2008.2868 -208.4159 -7.7818945e-10 0.11045203 -1.8923562e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6772935 -1.5453494 -2.2916154) to (2.6772935 1.5453494 2.2916154) with tilt (1.2779724e-16 -2.2933934e-05 -1.0531388e-15) triclinic box = (-2.6772935 -1.5457355 -2.2916154) to (2.6772935 1.5457355 2.2916154) with tilt (1.2779724e-16 -2.2933934e-05 -1.0531388e-15) triclinic box = (-2.6772935 -1.5457355 -2.2921881) to (2.6772935 1.5457355 2.2921881) with tilt (1.2779724e-16 -2.2933934e-05 -1.0531388e-15) triclinic box = (-2.6772935 -1.5457355 -2.2921881) to (2.6772935 1.5457355 2.2921881) with tilt (1.2782917e-16 -2.2933934e-05 -1.0531388e-15) triclinic box = (-2.6772935 -1.5457355 -2.2921881) to (2.6772935 1.5457355 2.2921881) with tilt (1.2782917e-16 -2.2939665e-05 -1.0531388e-15) triclinic box = (-2.6772935 -1.5457355 -2.2921881) to (2.6772935 1.5457355 2.2921881) with tilt (1.2782917e-16 -2.2939665e-05 -1.053402e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563426 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011832079 estimated relative force accuracy = 3.5631954e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.04295248 -3.2402417 -2976.6273 -2976.5169 -2338.0562 -6.7490999e-10 0.12645266 -1.6505749e-09 -74.72175 -2937.7028 -2937.5938 -2307.482 -6.6608437e-10 0.12479907 -1.6289907e-09 Loop time of 7.62e-07 on 1 procs for 0 steps with 10 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6779624 -1.5457355 -2.2921881) to (2.6779624 1.5457355 2.2921881) with tilt (1.2782917e-16 -2.2939665e-05 -1.053402e-15) triclinic box = (-2.6779624 -1.5461216 -2.2921881) to (2.6779624 1.5461216 2.2921881) with tilt (1.2782917e-16 -2.2939665e-05 -1.053402e-15) triclinic box = (-2.6779624 -1.5461216 -2.2927607) to (2.6779624 1.5461216 2.2927607) with tilt (1.2782917e-16 -2.2939665e-05 -1.053402e-15) triclinic box = (-2.6779624 -1.5461216 -2.2927607) to (2.6779624 1.5461216 2.2927607) with tilt (1.278611e-16 -2.2939665e-05 -1.053402e-15) triclinic box = (-2.6779624 -1.5461216 -2.2927607) to (2.6779624 1.5461216 2.2927607) with tilt (1.278611e-16 -2.2945395e-05 -1.053402e-15) triclinic box = (-2.6779624 -1.5461216 -2.2927607) to (2.6779624 1.5461216 2.2927607) with tilt (1.278611e-16 -2.2945395e-05 -1.0536651e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30562209 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001183847 estimated relative force accuracy = 3.5651201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.055958772 -3.2402307 -3913.8273 -3913.7443 -4459.4456 -7.2743882e-10 0.12574268 -1.7454959e-09 -74.721495 -3862.6473 -3862.5653 -4401.1307 -7.179263e-10 0.12409837 -1.7226705e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6786312 -1.5461216 -2.2927607) to (2.6786312 1.5461216 2.2927607) with tilt (1.278611e-16 -2.2945395e-05 -1.0536651e-15) triclinic box = (-2.6786312 -1.5465078 -2.2927607) to (2.6786312 1.5465078 2.2927607) with tilt (1.278611e-16 -2.2945395e-05 -1.0536651e-15) triclinic box = (-2.6786312 -1.5465078 -2.2933333) to (2.6786312 1.5465078 2.2933333) with tilt (1.278611e-16 -2.2945395e-05 -1.0536651e-15) triclinic box = (-2.6786312 -1.5465078 -2.2933333) to (2.6786312 1.5465078 2.2933333) with tilt (1.2789304e-16 -2.2945395e-05 -1.0536651e-15) triclinic box = (-2.6786312 -1.5465078 -2.2933333) to (2.6786312 1.5465078 2.2933333) with tilt (1.2789304e-16 -2.2951126e-05 -1.0536651e-15) triclinic box = (-2.6786312 -1.5465078 -2.2933333) to (2.6786312 1.5465078 2.2933333) with tilt (1.2789304e-16 -2.2951126e-05 -1.0539283e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30560992 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011844868 estimated relative force accuracy = 3.5670467e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.06896475 -3.2402116 -4845.4257 -4845.3856 -6574.1336 -5.9706074e-10 0.09872747 -1.6504978e-09 -74.721055 -4782.0634 -4782.0238 -6488.1654 -5.8925313e-10 0.097436437 -1.6289147e-09 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6793 -1.5465078 -2.2933333) to (2.6793 1.5465078 2.2933333) with tilt (1.2789304e-16 -2.2951126e-05 -1.0539283e-15) triclinic box = (-2.6793 -1.5468939 -2.2933333) to (2.6793 1.5468939 2.2933333) with tilt (1.2789304e-16 -2.2951126e-05 -1.0539283e-15) triclinic box = (-2.6793 -1.5468939 -2.2939059) to (2.6793 1.5468939 2.2939059) with tilt (1.2789304e-16 -2.2951126e-05 -1.0539283e-15) triclinic box = (-2.6793 -1.5468939 -2.2939059) to (2.6793 1.5468939 2.2939059) with tilt (1.2792497e-16 -2.2951126e-05 -1.0539283e-15) triclinic box = (-2.6793 -1.5468939 -2.2939059) to (2.6793 1.5468939 2.2939059) with tilt (1.2792497e-16 -2.2956857e-05 -1.0539283e-15) triclinic box = (-2.6793 -1.5468939 -2.2939059) to (2.6793 1.5468939 2.2939059) with tilt (1.2792497e-16 -2.2956857e-05 -1.0541914e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30559776 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011851271 estimated relative force accuracy = 3.568975e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.08196996 -3.2401908 -5772.5521 -5772.4774 -8683.5464 -4.1858e-10 0.12196534 -1.9846474e-09 -74.720574 -5697.0659 -5696.9922 -8569.994 -4.1310634e-10 0.12037043 -1.9586947e-09 Loop time of 6.11e-07 on 1 procs for 0 steps with 10 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6799688 -1.5468939 -2.2939059) to (2.6799688 1.5468939 2.2939059) with tilt (1.2792497e-16 -2.2956857e-05 -1.0541914e-15) triclinic box = (-2.6799688 -1.5472801 -2.2939059) to (2.6799688 1.5472801 2.2939059) with tilt (1.2792497e-16 -2.2956857e-05 -1.0541914e-15) triclinic box = (-2.6799688 -1.5472801 -2.2944785) to (2.6799688 1.5472801 2.2944785) with tilt (1.2792497e-16 -2.2956857e-05 -1.0541914e-15) triclinic box = (-2.6799688 -1.5472801 -2.2944785) to (2.6799688 1.5472801 2.2944785) with tilt (1.279569e-16 -2.2956857e-05 -1.0541914e-15) triclinic box = (-2.6799688 -1.5472801 -2.2944785) to (2.6799688 1.5472801 2.2944785) with tilt (1.279569e-16 -2.2962587e-05 -1.0541914e-15) triclinic box = (-2.6799688 -1.5472801 -2.2944785) to (2.6799688 1.5472801 2.2944785) with tilt (1.279569e-16 -2.2962587e-05 -1.0544546e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30558559 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001185768 estimated relative force accuracy = 3.5709051e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.094975251 -3.2401649 -6694.6262 -6694.5351 -10786.804 -7.6473239e-10 0.12185189 -1.7702001e-09 -74.719978 -6607.0823 -6606.9924 -10645.748 -7.5473219e-10 0.12025847 -1.7470517e-09 Loop time of 6.42e-07 on 1 procs for 0 steps with 10 atoms 155.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6806376 -1.5472801 -2.2944785) to (2.6806376 1.5472801 2.2944785) with tilt (1.279569e-16 -2.2962587e-05 -1.0544546e-15) triclinic box = (-2.6806376 -1.5476662 -2.2944785) to (2.6806376 1.5476662 2.2944785) with tilt (1.279569e-16 -2.2962587e-05 -1.0544546e-15) triclinic box = (-2.6806376 -1.5476662 -2.2950512) to (2.6806376 1.5476662 2.2950512) with tilt (1.279569e-16 -2.2962587e-05 -1.0544546e-15) triclinic box = (-2.6806376 -1.5476662 -2.2950512) to (2.6806376 1.5476662 2.2950512) with tilt (1.2798884e-16 -2.2962587e-05 -1.0544546e-15) triclinic box = (-2.6806376 -1.5476662 -2.2950512) to (2.6806376 1.5476662 2.2950512) with tilt (1.2798884e-16 -2.2968318e-05 -1.0544546e-15) triclinic box = (-2.6806376 -1.5476662 -2.2950512) to (2.6806376 1.5476662 2.2950512) with tilt (1.2798884e-16 -2.2968318e-05 -1.0547177e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30123172 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016118261 estimated relative force accuracy = 4.8539665e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 481 0.10797965 -3.2401325 -7613.1772 -7613.1279 -12884.95 -1.1347403e-09 0.099957137 -2.1036416e-09 -74.719231 -7513.6217 -7513.5731 -12716.457 -1.1199016e-09 0.098650024 -2.0761328e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6813065 -1.5476662 -2.2950512) to (2.6813065 1.5476662 2.2950512) with tilt (1.2798884e-16 -2.2968318e-05 -1.0547177e-15) triclinic box = (-2.6813065 -1.5480524 -2.2950512) to (2.6813065 1.5480524 2.2950512) with tilt (1.2798884e-16 -2.2968318e-05 -1.0547177e-15) triclinic box = (-2.6813065 -1.5480524 -2.2956238) to (2.6813065 1.5480524 2.2956238) with tilt (1.2798884e-16 -2.2968318e-05 -1.0547177e-15) triclinic box = (-2.6813065 -1.5480524 -2.2956238) to (2.6813065 1.5480524 2.2956238) with tilt (1.2802077e-16 -2.2968318e-05 -1.0547177e-15) triclinic box = (-2.6813065 -1.5480524 -2.2956238) to (2.6813065 1.5480524 2.2956238) with tilt (1.2802077e-16 -2.2974049e-05 -1.0547177e-15) triclinic box = (-2.6813065 -1.5480524 -2.2956238) to (2.6813065 1.5480524 2.2956238) with tilt (1.2802077e-16 -2.2974049e-05 -1.0549809e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556127 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011870516 estimated relative force accuracy = 3.5747707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.12098456 -3.2400972 -8524.4557 -8524.363 -14975.928 -7.3081483e-10 0.091276958 -2.2436476e-09 -74.718417 -8412.9836 -8412.8922 -14780.092 -7.2125816e-10 0.090083353 -2.2143081e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6819753 -1.5480524 -2.2956238) to (2.6819753 1.5480524 2.2956238) with tilt (1.2802077e-16 -2.2974049e-05 -1.0549809e-15) triclinic box = (-2.6819753 -1.5484385 -2.2956238) to (2.6819753 1.5484385 2.2956238) with tilt (1.2802077e-16 -2.2974049e-05 -1.0549809e-15) triclinic box = (-2.6819753 -1.5484385 -2.2961964) to (2.6819753 1.5484385 2.2961964) with tilt (1.2802077e-16 -2.2974049e-05 -1.0549809e-15) triclinic box = (-2.6819753 -1.5484385 -2.2961964) to (2.6819753 1.5484385 2.2961964) with tilt (1.280527e-16 -2.2974049e-05 -1.0549809e-15) triclinic box = (-2.6819753 -1.5484385 -2.2961964) to (2.6819753 1.5484385 2.2961964) with tilt (1.280527e-16 -2.2979779e-05 -1.0549809e-15) triclinic box = (-2.6819753 -1.5484385 -2.2961964) to (2.6819753 1.5484385 2.2961964) with tilt (1.280527e-16 -2.2979779e-05 -1.0552441e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30554911 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011876943 estimated relative force accuracy = 3.5767062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.13398825 -3.2400581 -9432.2836 -9432.2412 -17061.908 -9.158495e-10 0.0994753 -2.0850047e-09 -74.717516 -9308.9401 -9308.8983 -16838.794 -9.0387318e-10 0.098174488 -2.0577397e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6826441 -1.5484385 -2.2961964) to (2.6826441 1.5484385 2.2961964) with tilt (1.280527e-16 -2.2979779e-05 -1.0552441e-15) triclinic box = (-2.6826441 -1.5488247 -2.2961964) to (2.6826441 1.5488247 2.2961964) with tilt (1.280527e-16 -2.2979779e-05 -1.0552441e-15) triclinic box = (-2.6826441 -1.5488247 -2.296769) to (2.6826441 1.5488247 2.296769) with tilt (1.280527e-16 -2.2979779e-05 -1.0552441e-15) triclinic box = (-2.6826441 -1.5488247 -2.296769) to (2.6826441 1.5488247 2.296769) with tilt (1.2808464e-16 -2.2979779e-05 -1.0552441e-15) triclinic box = (-2.6826441 -1.5488247 -2.296769) to (2.6826441 1.5488247 2.296769) with tilt (1.2808464e-16 -2.298551e-05 -1.0552441e-15) triclinic box = (-2.6826441 -1.5488247 -2.296769) to (2.6826441 1.5488247 2.296769) with tilt (1.2808464e-16 -2.298551e-05 -1.0555072e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30553696 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011883376 estimated relative force accuracy = 3.5786434e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.14699241 -3.2400133 -10335.222 -10335.17 -19142.037 -7.1362445e-10 0.10048429 -1.8735624e-09 -74.716481 -10200.071 -10200.019 -18891.722 -7.0429258e-10 0.099170288 -1.8490623e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6833129 -1.5488247 -2.296769) to (2.6833129 1.5488247 2.296769) with tilt (1.2808464e-16 -2.298551e-05 -1.0555072e-15) triclinic box = (-2.6833129 -1.5492108 -2.296769) to (2.6833129 1.5492108 2.296769) with tilt (1.2808464e-16 -2.298551e-05 -1.0555072e-15) triclinic box = (-2.6833129 -1.5492108 -2.2973416) to (2.6833129 1.5492108 2.2973416) with tilt (1.2808464e-16 -2.298551e-05 -1.0555072e-15) triclinic box = (-2.6833129 -1.5492108 -2.2973416) to (2.6833129 1.5492108 2.2973416) with tilt (1.2811657e-16 -2.298551e-05 -1.0555072e-15) triclinic box = (-2.6833129 -1.5492108 -2.2973416) to (2.6833129 1.5492108 2.2973416) with tilt (1.2811657e-16 -2.299124e-05 -1.0555072e-15) triclinic box = (-2.6833129 -1.5492108 -2.2973416) to (2.6833129 1.5492108 2.2973416) with tilt (1.2811657e-16 -2.299124e-05 -1.0557704e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3055248 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011889815 estimated relative force accuracy = 3.5805824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.15999554 -3.2399622 -11233.182 -11233.124 -21216.429 -1.069503e-09 0.10637157 -2.5046656e-09 -74.715304 -11086.289 -11086.232 -20938.988 -1.0555174e-09 0.10498058 -2.4719128e-09 Loop time of 7.92e-07 on 1 procs for 0 steps with 10 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6839817 -1.5492108 -2.2973416) to (2.6839817 1.5492108 2.2973416) with tilt (1.2811657e-16 -2.299124e-05 -1.0557704e-15) triclinic box = (-2.6839817 -1.5495969 -2.2973416) to (2.6839817 1.5495969 2.2973416) with tilt (1.2811657e-16 -2.299124e-05 -1.0557704e-15) triclinic box = (-2.6839817 -1.5495969 -2.2979142) to (2.6839817 1.5495969 2.2979142) with tilt (1.2811657e-16 -2.299124e-05 -1.0557704e-15) triclinic box = (-2.6839817 -1.5495969 -2.2979142) to (2.6839817 1.5495969 2.2979142) with tilt (1.281485e-16 -2.299124e-05 -1.0557704e-15) triclinic box = (-2.6839817 -1.5495969 -2.2979142) to (2.6839817 1.5495969 2.2979142) with tilt (1.281485e-16 -2.2996971e-05 -1.0557704e-15) triclinic box = (-2.6839817 -1.5495969 -2.2979142) to (2.6839817 1.5495969 2.2979142) with tilt (1.281485e-16 -2.2996971e-05 -1.0560335e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30551265 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001189626 estimated relative force accuracy = 3.5825232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.1729982 -3.2399095 -12126.914 -12126.819 -23285.072 -9.3608516e-10 0.10395206 -2.2285363e-09 -74.71409 -11968.334 -11968.24 -22980.579 -9.2384422e-10 0.1025927 -2.1993943e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6846506 -1.5495969 -2.2979142) to (2.6846506 1.5495969 2.2979142) with tilt (1.281485e-16 -2.2996971e-05 -1.0560335e-15) triclinic box = (-2.6846506 -1.5499831 -2.2979142) to (2.6846506 1.5499831 2.2979142) with tilt (1.281485e-16 -2.2996971e-05 -1.0560335e-15) triclinic box = (-2.6846506 -1.5499831 -2.2984869) to (2.6846506 1.5499831 2.2984869) with tilt (1.281485e-16 -2.2996971e-05 -1.0560335e-15) triclinic box = (-2.6846506 -1.5499831 -2.2984869) to (2.6846506 1.5499831 2.2984869) with tilt (1.2818044e-16 -2.2996971e-05 -1.0560335e-15) triclinic box = (-2.6846506 -1.5499831 -2.2984869) to (2.6846506 1.5499831 2.2984869) with tilt (1.2818044e-16 -2.3002702e-05 -1.0560335e-15) triclinic box = (-2.6846506 -1.5499831 -2.2984869) to (2.6846506 1.5499831 2.2984869) with tilt (1.2818044e-16 -2.3002702e-05 -1.0562967e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3055005 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001190271 estimated relative force accuracy = 3.5844658e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.18600075 -3.2398511 -13015.633 -13015.515 -25347.653 -8.2758487e-10 0.10016966 -1.9049452e-09 -74.712742 -12845.431 -12845.314 -25016.188 -8.1676276e-10 0.098859765 -1.8800348e-09 Loop time of 9.32e-07 on 1 procs for 0 steps with 10 atoms 321.9% 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 | | 9.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6853194 -1.5499831 -2.2984869) to (2.6853194 1.5499831 2.2984869) with tilt (1.2818044e-16 -2.3002702e-05 -1.0562967e-15) triclinic box = (-2.6853194 -1.5503692 -2.2984869) to (2.6853194 1.5503692 2.2984869) with tilt (1.2818044e-16 -2.3002702e-05 -1.0562967e-15) triclinic box = (-2.6853194 -1.5503692 -2.2990595) to (2.6853194 1.5503692 2.2990595) with tilt (1.2818044e-16 -2.3002702e-05 -1.0562967e-15) triclinic box = (-2.6853194 -1.5503692 -2.2990595) to (2.6853194 1.5503692 2.2990595) with tilt (1.2821237e-16 -2.3002702e-05 -1.0562967e-15) triclinic box = (-2.6853194 -1.5503692 -2.2990595) to (2.6853194 1.5503692 2.2990595) with tilt (1.2821237e-16 -2.3008432e-05 -1.0562967e-15) triclinic box = (-2.6853194 -1.5503692 -2.2990595) to (2.6853194 1.5503692 2.2990595) with tilt (1.2821237e-16 -2.3008432e-05 -1.0565598e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30548835 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011909167 estimated relative force accuracy = 3.5864102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.1990033 -3.2397854 -13899.296 -13899.248 -27404.955 -1.0003677e-09 0.101221 -2.2811105e-09 -74.711227 -13717.539 -13717.491 -27046.587 -9.8728621e-10 0.099897361 -2.2512811e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6859882 -1.5503692 -2.2990595) to (2.6859882 1.5503692 2.2990595) with tilt (1.2821237e-16 -2.3008432e-05 -1.0565598e-15) triclinic box = (-2.6859882 -1.5507554 -2.2990595) to (2.6859882 1.5507554 2.2990595) with tilt (1.2821237e-16 -2.3008432e-05 -1.0565598e-15) triclinic box = (-2.6859882 -1.5507554 -2.2996321) to (2.6859882 1.5507554 2.2996321) with tilt (1.2821237e-16 -2.3008432e-05 -1.0565598e-15) triclinic box = (-2.6859882 -1.5507554 -2.2996321) to (2.6859882 1.5507554 2.2996321) with tilt (1.282443e-16 -2.3008432e-05 -1.0565598e-15) triclinic box = (-2.6859882 -1.5507554 -2.2996321) to (2.6859882 1.5507554 2.2996321) with tilt (1.282443e-16 -2.3014163e-05 -1.0565598e-15) triclinic box = (-2.6859882 -1.5507554 -2.2996321) to (2.6859882 1.5507554 2.2996321) with tilt (1.282443e-16 -2.3014163e-05 -1.056823e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30114312 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016192972 estimated relative force accuracy = 4.8764656e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 481 0.2120047 -3.2397189 -14780.065 -14779.955 -29457.193 -9.6680606e-10 0.10867713 -2.6097338e-09 -74.709694 -14586.79 -14586.682 -29071.989 -9.541634e-10 0.10725598 -2.575607e-09 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.686657 -1.5507554 -2.2996321) to (2.686657 1.5507554 2.2996321) with tilt (1.282443e-16 -2.3014163e-05 -1.056823e-15) triclinic box = (-2.686657 -1.5511415 -2.2996321) to (2.686657 1.5511415 2.2996321) with tilt (1.282443e-16 -2.3014163e-05 -1.056823e-15) triclinic box = (-2.686657 -1.5511415 -2.3002047) to (2.686657 1.5511415 2.3002047) with tilt (1.282443e-16 -2.3014163e-05 -1.056823e-15) triclinic box = (-2.686657 -1.5511415 -2.3002047) to (2.686657 1.5511415 2.3002047) with tilt (1.2827624e-16 -2.3014163e-05 -1.056823e-15) triclinic box = (-2.686657 -1.5511415 -2.3002047) to (2.686657 1.5511415 2.3002047) with tilt (1.2827624e-16 -2.3019894e-05 -1.056823e-15) triclinic box = (-2.686657 -1.5511415 -2.3002047) to (2.686657 1.5511415 2.3002047) with tilt (1.2827624e-16 -2.3019894e-05 -1.0570861e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30113204 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016202345 estimated relative force accuracy = 4.8792881e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 481 0.22500621 -3.2396482 -15654.847 -15654.79 -31503.177 -1.0773594e-09 0.079630367 -2.7542873e-09 -74.708063 -15450.133 -15450.076 -31091.218 -1.063271e-09 0.078589062 -2.7182702e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6873259 -1.5511415 -2.3002047) to (2.6873259 1.5511415 2.3002047) with tilt (1.2827624e-16 -2.3019894e-05 -1.0570861e-15) triclinic box = (-2.6873259 -1.5515277 -2.3002047) to (2.6873259 1.5515277 2.3002047) with tilt (1.2827624e-16 -2.3019894e-05 -1.0570861e-15) triclinic box = (-2.6873259 -1.5515277 -2.3007773) to (2.6873259 1.5515277 2.3007773) with tilt (1.2827624e-16 -2.3019894e-05 -1.0570861e-15) triclinic box = (-2.6873259 -1.5515277 -2.3007773) to (2.6873259 1.5515277 2.3007773) with tilt (1.2830817e-16 -2.3019894e-05 -1.0570861e-15) triclinic box = (-2.6873259 -1.5515277 -2.3007773) to (2.6873259 1.5515277 2.3007773) with tilt (1.2830817e-16 -2.3025624e-05 -1.0570861e-15) triclinic box = (-2.6873259 -1.5515277 -2.3007773) to (2.6873259 1.5515277 2.3007773) with tilt (1.2830817e-16 -2.3025624e-05 -1.0573493e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30545191 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011928572 estimated relative force accuracy = 3.592254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.23800776 -3.239568 -16523.287 -16523.206 -33542.484 -1.0856087e-09 0.09279641 -2.7733466e-09 -74.706213 -16307.216 -16307.137 -33103.858 -1.0714125e-09 0.091582936 -2.7370803e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6879947 -1.5515277 -2.3007773) to (2.6879947 1.5515277 2.3007773) with tilt (1.2830817e-16 -2.3025624e-05 -1.0573493e-15) triclinic box = (-2.6879947 -1.5519138 -2.3007773) to (2.6879947 1.5519138 2.3007773) with tilt (1.2830817e-16 -2.3025624e-05 -1.0573493e-15) triclinic box = (-2.6879947 -1.5519138 -2.3013499) to (2.6879947 1.5519138 2.3013499) with tilt (1.2830817e-16 -2.3025624e-05 -1.0573493e-15) triclinic box = (-2.6879947 -1.5519138 -2.3013499) to (2.6879947 1.5519138 2.3013499) with tilt (1.283401e-16 -2.3025624e-05 -1.0573493e-15) triclinic box = (-2.6879947 -1.5519138 -2.3013499) to (2.6879947 1.5519138 2.3013499) with tilt (1.283401e-16 -2.3031355e-05 -1.0573493e-15) triclinic box = (-2.6879947 -1.5519138 -2.3013499) to (2.6879947 1.5519138 2.3013499) with tilt (1.283401e-16 -2.3031355e-05 -1.0576124e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30543976 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011935052 estimated relative force accuracy = 3.5942055e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.25100907 -3.2394727 -17381.131 -17381.099 -35576.808 -1.0145305e-09 0.082155556 -2.8195859e-09 -74.704015 -17153.843 -17153.811 -35111.58 -1.0012638e-09 0.08108123 -2.7827149e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6886635 -1.5519138 -2.3013499) to (2.6886635 1.5519138 2.3013499) with tilt (1.283401e-16 -2.3031355e-05 -1.0576124e-15) triclinic box = (-2.6886635 -1.5523 -2.3013499) to (2.6886635 1.5523 2.3013499) with tilt (1.283401e-16 -2.3031355e-05 -1.0576124e-15) triclinic box = (-2.6886635 -1.5523 -2.3019226) to (2.6886635 1.5523 2.3019226) with tilt (1.283401e-16 -2.3031355e-05 -1.0576124e-15) triclinic box = (-2.6886635 -1.5523 -2.3019226) to (2.6886635 1.5523 2.3019226) with tilt (1.2837204e-16 -2.3031355e-05 -1.0576124e-15) triclinic box = (-2.6886635 -1.5523 -2.3019226) to (2.6886635 1.5523 2.3019226) with tilt (1.2837204e-16 -2.3037085e-05 -1.0576124e-15) triclinic box = (-2.6886635 -1.5523 -2.3019226) to (2.6886635 1.5523 2.3019226) with tilt (1.2837204e-16 -2.3037085e-05 -1.0578756e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30542762 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011941538 estimated relative force accuracy = 3.5961588e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 481 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 481 0.26400957 -3.2393874 -18241.982 -18241.928 -37605.78 -1.1122378e-09 0.073283055 -2.6188843e-09 -74.702049 -18003.436 -18003.383 -37114.019 -1.0976933e-09 0.072324752 -2.5846378e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7326 ave 7326 max 7326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7326 Ave neighs/atom = 732.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 90.735990235969154583 found at scale 1.0002500000000000835 at step number 1 Changing box ... triclinic box = (-2.6759559 -1.5523 -2.3019226) to (2.6759559 1.5523 2.3019226) with tilt (1.2837204e-16 -2.3037085e-05 -1.0578756e-15) triclinic box = (-2.6759559 -1.5449632 -2.3019226) to (2.6759559 1.5449632 2.3019226) with tilt (1.2837204e-16 -2.3037085e-05 -1.0578756e-15) triclinic box = (-2.6759559 -1.5449632 -2.2910428) to (2.6759559 1.5449632 2.2910428) with tilt (1.2837204e-16 -2.3037085e-05 -1.0578756e-15) triclinic box = (-2.6759559 -1.5449632 -2.2910428) to (2.6759559 1.5449632 2.2910428) with tilt (1.277653e-16 -2.3037085e-05 -1.0578756e-15) triclinic box = (-2.6759559 -1.5449632 -2.2910428) to (2.6759559 1.5449632 2.2910428) with tilt (1.277653e-16 -2.2928204e-05 -1.0578756e-15) triclinic box = (-2.6759559 -1.5449632 -2.2910428) to (2.6759559 1.5449632 2.2910428) with tilt (1.277653e-16 -2.2928204e-05 -1.0528757e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30130924 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016053282 estimated relative force accuracy = 4.8343983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 481 Per MPI rank memory allocation (min/avg/max) = 8.012 | 8.012 | 8.012 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 481 0 -3.2402676 -1095.3728 -1095.2947 1914.8528 -1.39288e-09 0.12486978 -3.534313e-09 -74.722346 -1081.0489 -1080.9718 1889.8127 -1.3746657e-09 0.12323689 -3.4880957e-09 484 0 -3.2402692 -980.4592 -980.38359 1199.6692 -1.1176583e-09 0.11787101 -3.3714315e-09 -74.722384 -967.638 -967.56337 1183.9815 -1.103043e-09 0.11632965 -3.3273442e-09 Loop time of 0.00817908 on 1 procs for 3 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.7223460411573 -74.7223835229181 -74.7223835229181 Force two-norm initial, final = 2.6819317 1.996004 Force max component initial, final = 2.0829241 1.3027205 Final line search alpha, max atom move = 1.874083e-08 2.4414063e-08 Iterations, force evaluations = 3 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030897 | 0.0030897 | 0.0030897 | 0.0 | 37.78 Bond | 7.652e-06 | 7.652e-06 | 7.652e-06 | 0.0 | 0.09 Kspace | 0.001614 | 0.001614 | 0.001614 | 0.0 | 19.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000369 | 0.000369 | 0.000369 | 0.0 | 4.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.007e-06 | 4.007e-06 | 4.007e-06 | 0.0 | 0.05 Other | | 0.003095 | | | 37.84 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 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) = 0.30565788 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011820128 estimated relative force accuracy = 3.5595965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 484 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) = 6.937 | 6.937 | 6.937 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 484 0.023127104 -3.2402686 -979.42155 -979.34403 1195.2011 -1.2996912e-09 0.11674252 -3.1927835e-09 -74.722369 -966.61391 -966.53741 1179.5718 -1.2826955e-09 0.11521591 -3.1510323e-09 502 0.0043876981 -3.240273 -667.38859 -667.27859 3508.8732 -3.9024111e-10 0.15681809 -1.7034893e-09 -74.722472 -658.66133 -658.55277 3462.9886 -3.8513803e-10 0.15476742 -1.6812132e-09 Loop time of 0.00582235 on 1 procs for 18 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7223685866813 -74.7224655178805 -74.7224717635285 Force two-norm initial, final = 1.1430435 0.2193141 Force max component initial, final = 0.5333237 0.10118272 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031236 | 0.0031236 | 0.0031236 | 0.0 | 53.65 Bond | 6.925e-06 | 6.925e-06 | 6.925e-06 | 0.0 | 0.12 Kspace | 0.0022012 | 0.0022012 | 0.0022012 | 0.0 | 37.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004099 | 0.0004099 | 0.0004099 | 0.0 | 7.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.071e-05 | | | 1.39 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 11 =========================== Changing box ... triclinic box = (-2.6623727 -1.5448452 -2.2913292) to (2.6623727 1.5448452 2.2913292) with tilt (-7.7921988e-16 -2.2875715e-05 -1.552893e-15) triclinic box = (-2.6623727 -1.5371209 -2.2913292) to (2.6623727 1.5371209 2.2913292) with tilt (-7.7921988e-16 -2.2875715e-05 -1.552893e-15) triclinic box = (-2.6623727 -1.5371209 -2.2798726) to (2.6623727 1.5371209 2.2798726) with tilt (-7.7921988e-16 -2.2875715e-05 -1.552893e-15) triclinic box = (-2.6623727 -1.5371209 -2.2798726) to (2.6623727 1.5371209 2.2798726) with tilt (-7.7532378e-16 -2.2875715e-05 -1.552893e-15) triclinic box = (-2.6623727 -1.5371209 -2.2798726) to (2.6623727 1.5371209 2.2798726) with tilt (-7.7532378e-16 -2.2761337e-05 -1.552893e-15) triclinic box = (-2.6623727 -1.5371209 -2.2798726) to (2.6623727 1.5371209 2.2798726) with tilt (-7.7532378e-16 -2.2761337e-05 -1.5451285e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590173 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011693743 estimated relative force accuracy = 3.5215361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.25582921 -3.239309 19362.692 19362.872 47483.293 -7.5209209e-10 0.18958001 -2.4978953e-09 -74.70024 19109.491 19109.669 46862.367 -7.4225719e-10 0.18710092 -2.465231e-09 Loop time of 7.81e-07 on 1 procs for 0 steps with 10 atoms 256.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6630416 -1.5371209 -2.2798726) to (2.6630416 1.5371209 2.2798726) with tilt (-7.7532378e-16 -2.2761337e-05 -1.5451285e-15) triclinic box = (-2.6630416 -1.5375072 -2.2798726) to (2.6630416 1.5375072 2.2798726) with tilt (-7.7532378e-16 -2.2761337e-05 -1.5451285e-15) triclinic box = (-2.6630416 -1.5375072 -2.2804454) to (2.6630416 1.5375072 2.2804454) with tilt (-7.7532378e-16 -2.2761337e-05 -1.5451285e-15) triclinic box = (-2.6630416 -1.5375072 -2.2804454) to (2.6630416 1.5375072 2.2804454) with tilt (-7.7551859e-16 -2.2761337e-05 -1.5451285e-15) triclinic box = (-2.6630416 -1.5375072 -2.2804454) to (2.6630416 1.5375072 2.2804454) with tilt (-7.7551859e-16 -2.2767056e-05 -1.5451285e-15) triclinic box = (-2.6630416 -1.5375072 -2.2804454) to (2.6630416 1.5375072 2.2804454) with tilt (-7.7551859e-16 -2.2767056e-05 -1.5455167e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30588952 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011700006 estimated relative force accuracy = 3.523422e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.24281588 -3.2394064 18309.573 18309.723 45223.985 -1.0357196e-09 0.20562233 -2.3795787e-09 -74.702487 18070.143 18070.292 44632.603 -1.0221758e-09 0.20293347 -2.3484616e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6637105 -1.5375072 -2.2804454) to (2.6637105 1.5375072 2.2804454) with tilt (-7.7551859e-16 -2.2767056e-05 -1.5455167e-15) triclinic box = (-2.6637105 -1.5378934 -2.2804454) to (2.6637105 1.5378934 2.2804454) with tilt (-7.7551859e-16 -2.2767056e-05 -1.5455167e-15) triclinic box = (-2.6637105 -1.5378934 -2.2810182) to (2.6637105 1.5378934 2.2810182) with tilt (-7.7551859e-16 -2.2767056e-05 -1.5455167e-15) triclinic box = (-2.6637105 -1.5378934 -2.2810182) to (2.6637105 1.5378934 2.2810182) with tilt (-7.7571339e-16 -2.2767056e-05 -1.5455167e-15) triclinic box = (-2.6637105 -1.5378934 -2.2810182) to (2.6637105 1.5378934 2.2810182) with tilt (-7.7571339e-16 -2.2772775e-05 -1.5455167e-15) triclinic box = (-2.6637105 -1.5378934 -2.2810182) to (2.6637105 1.5378934 2.2810182) with tilt (-7.7571339e-16 -2.2772775e-05 -1.545905e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30587731 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011706274 estimated relative force accuracy = 3.5253097e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.22980159 -3.239497 17262.174 17262.342 42971.165 -9.6414839e-10 0.19768574 -2.4917243e-09 -74.704577 17036.442 17036.607 42409.242 -9.5154048e-10 0.19510066 -2.4591407e-09 Loop time of 6.62e-07 on 1 procs for 0 steps with 10 atoms 151.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6643795 -1.5378934 -2.2810182) to (2.6643795 1.5378934 2.2810182) with tilt (-7.7571339e-16 -2.2772775e-05 -1.545905e-15) triclinic box = (-2.6643795 -1.5382796 -2.2810182) to (2.6643795 1.5382796 2.2810182) with tilt (-7.7571339e-16 -2.2772775e-05 -1.545905e-15) triclinic box = (-2.6643795 -1.5382796 -2.2815911) to (2.6643795 1.5382796 2.2815911) with tilt (-7.7571339e-16 -2.2772775e-05 -1.545905e-15) triclinic box = (-2.6643795 -1.5382796 -2.2815911) to (2.6643795 1.5382796 2.2815911) with tilt (-7.759082e-16 -2.2772775e-05 -1.545905e-15) triclinic box = (-2.6643795 -1.5382796 -2.2815911) to (2.6643795 1.5382796 2.2815911) with tilt (-7.759082e-16 -2.2778494e-05 -1.545905e-15) triclinic box = (-2.6643795 -1.5382796 -2.2815911) to (2.6643795 1.5382796 2.2815911) with tilt (-7.759082e-16 -2.2778494e-05 -1.5462932e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30586511 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011712549 estimated relative force accuracy = 3.5271993e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.21678802 -3.2395868 16219.355 16219.502 40725.145 -9.5995877e-10 0.20239668 -2.2738137e-09 -74.706647 16007.259 16007.404 40192.594 -9.4740564e-10 0.19974999 -2.2440796e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6650484 -1.5382796 -2.2815911) to (2.6650484 1.5382796 2.2815911) with tilt (-7.759082e-16 -2.2778494e-05 -1.5462932e-15) triclinic box = (-2.6650484 -1.5386658 -2.2815911) to (2.6650484 1.5386658 2.2815911) with tilt (-7.759082e-16 -2.2778494e-05 -1.5462932e-15) triclinic box = (-2.6650484 -1.5386658 -2.2821639) to (2.6650484 1.5386658 2.2821639) with tilt (-7.759082e-16 -2.2778494e-05 -1.5462932e-15) triclinic box = (-2.6650484 -1.5386658 -2.2821639) to (2.6650484 1.5386658 2.2821639) with tilt (-7.76103e-16 -2.2778494e-05 -1.5462932e-15) triclinic box = (-2.6650484 -1.5386658 -2.2821639) to (2.6650484 1.5386658 2.2821639) with tilt (-7.76103e-16 -2.2784212e-05 -1.5462932e-15) triclinic box = (-2.6650484 -1.5386658 -2.2821639) to (2.6650484 1.5386658 2.2821639) with tilt (-7.76103e-16 -2.2784212e-05 -1.5466814e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585291 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011718829 estimated relative force accuracy = 3.5290906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.20377533 -3.2396717 15182.297 15182.481 38485.151 -9.5458922e-10 0.19164435 -2.5623178e-09 -74.708604 14983.762 14983.944 37981.891 -9.4210631e-10 0.18913827 -2.528811e-09 Loop time of 8.12e-07 on 1 procs for 0 steps with 10 atoms 246.3% 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 | | 8.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7458 Ave neighs/atom = 745.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6657174 -1.5386658 -2.2821639) to (2.6657174 1.5386658 2.2821639) with tilt (-7.76103e-16 -2.2784212e-05 -1.5466814e-15) triclinic box = (-2.6657174 -1.539052 -2.2821639) to (2.6657174 1.539052 2.2821639) with tilt (-7.76103e-16 -2.2784212e-05 -1.5466814e-15) triclinic box = (-2.6657174 -1.539052 -2.2827367) to (2.6657174 1.539052 2.2827367) with tilt (-7.76103e-16 -2.2784212e-05 -1.5466814e-15) triclinic box = (-2.6657174 -1.539052 -2.2827367) to (2.6657174 1.539052 2.2827367) with tilt (-7.7629781e-16 -2.2784212e-05 -1.5466814e-15) triclinic box = (-2.6657174 -1.539052 -2.2827367) to (2.6657174 1.539052 2.2827367) with tilt (-7.7629781e-16 -2.2789931e-05 -1.5466814e-15) triclinic box = (-2.6657174 -1.539052 -2.2827367) to (2.6657174 1.539052 2.2827367) with tilt (-7.7629781e-16 -2.2789931e-05 -1.5470696e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058407 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011725116 estimated relative force accuracy = 3.5309837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.190763 -3.2396916 14177.257 14177.388 36260.011 -9.035968e-10 0.19669964 -2.528493e-09 -74.709064 13991.865 13991.994 35785.848 -8.917807e-10 0.19412745 -2.4954286e-09 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6663863 -1.539052 -2.2827367) to (2.6663863 1.539052 2.2827367) with tilt (-7.7629781e-16 -2.2789931e-05 -1.5470696e-15) triclinic box = (-2.6663863 -1.5394382 -2.2827367) to (2.6663863 1.5394382 2.2827367) with tilt (-7.7629781e-16 -2.2789931e-05 -1.5470696e-15) triclinic box = (-2.6663863 -1.5394382 -2.2833096) to (2.6663863 1.5394382 2.2833096) with tilt (-7.7629781e-16 -2.2789931e-05 -1.5470696e-15) triclinic box = (-2.6663863 -1.5394382 -2.2833096) to (2.6663863 1.5394382 2.2833096) with tilt (-7.7649261e-16 -2.2789931e-05 -1.5470696e-15) triclinic box = (-2.6663863 -1.5394382 -2.2833096) to (2.6663863 1.5394382 2.2833096) with tilt (-7.7649261e-16 -2.279565e-05 -1.5470696e-15) triclinic box = (-2.6663863 -1.5394382 -2.2833096) to (2.6663863 1.5394382 2.2833096) with tilt (-7.7649261e-16 -2.279565e-05 -1.5474578e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30146536 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001592312 estimated relative force accuracy = 4.7952004e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 502 0.17775057 -3.2397603 13151.7 13151.872 34035.619 -9.9208499e-10 0.18988539 -2.4913724e-09 -74.710648 12979.719 12979.889 33590.545 -9.7911176e-10 0.18740231 -2.4587934e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6670552 -1.5394382 -2.2833096) to (2.6670552 1.5394382 2.2833096) with tilt (-7.7649261e-16 -2.279565e-05 -1.5474578e-15) triclinic box = (-2.6670552 -1.5398244 -2.2833096) to (2.6670552 1.5398244 2.2833096) with tilt (-7.7649261e-16 -2.279565e-05 -1.5474578e-15) triclinic box = (-2.6670552 -1.5398244 -2.2838824) to (2.6670552 1.5398244 2.2838824) with tilt (-7.7649261e-16 -2.279565e-05 -1.5474578e-15) triclinic box = (-2.6670552 -1.5398244 -2.2838824) to (2.6670552 1.5398244 2.2838824) with tilt (-7.7668742e-16 -2.279565e-05 -1.5474578e-15) triclinic box = (-2.6670552 -1.5398244 -2.2838824) to (2.6670552 1.5398244 2.2838824) with tilt (-7.7668742e-16 -2.2801369e-05 -1.5474578e-15) triclinic box = (-2.6670552 -1.5398244 -2.2838824) to (2.6670552 1.5398244 2.2838824) with tilt (-7.7668742e-16 -2.2801369e-05 -1.5478461e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30145429 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015932276 estimated relative force accuracy = 4.7979577e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 502 0.16473896 -3.2398311 12130.527 12130.707 31814.67 -1.176296e-09 0.19660761 -3.0659035e-09 -74.71228 11971.9 11972.077 31398.638 -1.1609139e-09 0.19403663 -3.0258115e-09 Loop time of 7.22e-07 on 1 procs for 0 steps with 10 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6677242 -1.5398244 -2.2838824) to (2.6677242 1.5398244 2.2838824) with tilt (-7.7668742e-16 -2.2801369e-05 -1.5478461e-15) triclinic box = (-2.6677242 -1.5402106 -2.2838824) to (2.6677242 1.5402106 2.2838824) with tilt (-7.7668742e-16 -2.2801369e-05 -1.5478461e-15) triclinic box = (-2.6677242 -1.5402106 -2.2844552) to (2.6677242 1.5402106 2.2844552) with tilt (-7.7668742e-16 -2.2801369e-05 -1.5478461e-15) triclinic box = (-2.6677242 -1.5402106 -2.2844552) to (2.6677242 1.5402106 2.2844552) with tilt (-7.7688222e-16 -2.2801369e-05 -1.5478461e-15) triclinic box = (-2.6677242 -1.5402106 -2.2844552) to (2.6677242 1.5402106 2.2844552) with tilt (-7.7688222e-16 -2.2807088e-05 -1.5478461e-15) triclinic box = (-2.6677242 -1.5402106 -2.2844552) to (2.6677242 1.5402106 2.2844552) with tilt (-7.7688222e-16 -2.2807088e-05 -1.5482343e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580411 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011744011 estimated relative force accuracy = 3.536674e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.15172705 -3.2398939 11116.141 11116.248 29600.43 -1.0479108e-09 0.18842012 -2.7677885e-09 -74.713728 10970.778 10970.883 29213.353 -1.0342075e-09 0.1859562 -2.7315949e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 322.1% 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 | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6683931 -1.5402106 -2.2844552) to (2.6683931 1.5402106 2.2844552) with tilt (-7.7688222e-16 -2.2807088e-05 -1.5482343e-15) triclinic box = (-2.6683931 -1.5405969 -2.2844552) to (2.6683931 1.5405969 2.2844552) with tilt (-7.7688222e-16 -2.2807088e-05 -1.5482343e-15) triclinic box = (-2.6683931 -1.5405969 -2.2850281) to (2.6683931 1.5405969 2.2850281) with tilt (-7.7688222e-16 -2.2807088e-05 -1.5482343e-15) triclinic box = (-2.6683931 -1.5405969 -2.2850281) to (2.6683931 1.5405969 2.2850281) with tilt (-7.7707703e-16 -2.2807088e-05 -1.5482343e-15) triclinic box = (-2.6683931 -1.5405969 -2.2850281) to (2.6683931 1.5405969 2.2850281) with tilt (-7.7707703e-16 -2.2812807e-05 -1.5482343e-15) triclinic box = (-2.6683931 -1.5405969 -2.2850281) to (2.6683931 1.5405969 2.2850281) with tilt (-7.7707703e-16 -2.2812807e-05 -1.5486225e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579191 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011750321 estimated relative force accuracy = 3.5385743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.13871532 -3.2399511 10105.653 10105.811 27392.255 -1.1275612e-09 0.18298591 -2.7887877e-09 -74.715048 9973.504 9973.6601 27034.054 -1.1128164e-09 0.18059305 -2.7523194e-09 Loop time of 7.81e-07 on 1 procs for 0 steps with 10 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.669062 -1.5405969 -2.2850281) to (2.669062 1.5405969 2.2850281) with tilt (-7.7707703e-16 -2.2812807e-05 -1.5486225e-15) triclinic box = (-2.669062 -1.5409831 -2.2850281) to (2.669062 1.5409831 2.2850281) with tilt (-7.7707703e-16 -2.2812807e-05 -1.5486225e-15) triclinic box = (-2.669062 -1.5409831 -2.2856009) to (2.669062 1.5409831 2.2856009) with tilt (-7.7707703e-16 -2.2812807e-05 -1.5486225e-15) triclinic box = (-2.669062 -1.5409831 -2.2856009) to (2.669062 1.5409831 2.2856009) with tilt (-7.7727183e-16 -2.2812807e-05 -1.5486225e-15) triclinic box = (-2.669062 -1.5409831 -2.2856009) to (2.669062 1.5409831 2.2856009) with tilt (-7.7727183e-16 -2.2818526e-05 -1.5486225e-15) triclinic box = (-2.669062 -1.5409831 -2.2856009) to (2.669062 1.5409831 2.2856009) with tilt (-7.7727183e-16 -2.2818526e-05 -1.5490107e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30142106 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001595979 estimated relative force accuracy = 4.8062433e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 502 0.12570493 -3.240005 9099.5547 9099.7223 25189.866 -1.1088479e-09 0.17971953 -3.5977958e-09 -74.716291 8980.5622 8980.7276 24860.465 -1.0943478e-09 0.17736939 -3.5507484e-09 Loop time of 7.22e-07 on 1 procs for 0 steps with 10 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.669731 -1.5409831 -2.2856009) to (2.669731 1.5409831 2.2856009) with tilt (-7.7727183e-16 -2.2818526e-05 -1.5490107e-15) triclinic box = (-2.669731 -1.5413693 -2.2856009) to (2.669731 1.5413693 2.2856009) with tilt (-7.7727183e-16 -2.2818526e-05 -1.5490107e-15) triclinic box = (-2.669731 -1.5413693 -2.2861737) to (2.669731 1.5413693 2.2861737) with tilt (-7.7727183e-16 -2.2818526e-05 -1.5490107e-15) triclinic box = (-2.669731 -1.5413693 -2.2861737) to (2.669731 1.5413693 2.2861737) with tilt (-7.7746664e-16 -2.2818526e-05 -1.5490107e-15) triclinic box = (-2.669731 -1.5413693 -2.2861737) to (2.669731 1.5413693 2.2861737) with tilt (-7.7746664e-16 -2.2824245e-05 -1.5490107e-15) triclinic box = (-2.669731 -1.5413693 -2.2861737) to (2.669731 1.5413693 2.2861737) with tilt (-7.7746664e-16 -2.2824245e-05 -1.549399e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30576753 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001176296 estimated relative force accuracy = 3.5423804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.11269422 -3.2400554 8100.5074 8100.654 22994.216 -1.5767617e-09 0.17060222 -3.6232623e-09 -74.717453 7994.5792 7994.7239 22693.526 -1.5561429e-09 0.1683713 -3.5758819e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6703999 -1.5413693 -2.2861737) to (2.6703999 1.5413693 2.2861737) with tilt (-7.7746664e-16 -2.2824245e-05 -1.549399e-15) triclinic box = (-2.6703999 -1.5417555 -2.2861737) to (2.6703999 1.5417555 2.2861737) with tilt (-7.7746664e-16 -2.2824245e-05 -1.549399e-15) triclinic box = (-2.6703999 -1.5417555 -2.2867466) to (2.6703999 1.5417555 2.2867466) with tilt (-7.7746664e-16 -2.2824245e-05 -1.549399e-15) triclinic box = (-2.6703999 -1.5417555 -2.2867466) to (2.6703999 1.5417555 2.2867466) with tilt (-7.7766144e-16 -2.2824245e-05 -1.549399e-15) triclinic box = (-2.6703999 -1.5417555 -2.2867466) to (2.6703999 1.5417555 2.2867466) with tilt (-7.7766144e-16 -2.2829964e-05 -1.549399e-15) triclinic box = (-2.6703999 -1.5417555 -2.2867466) to (2.6703999 1.5417555 2.2867466) with tilt (-7.7766144e-16 -2.2829964e-05 -1.5497872e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575534 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011769288 estimated relative force accuracy = 3.5442861e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.099683219 -3.2400976 7105.5557 7105.7436 20804.35 -1.3112324e-09 0.16973078 -3.2087104e-09 -74.718427 7012.6382 7012.8237 20532.298 -1.2940858e-09 0.16751125 -3.166751e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6710689 -1.5417555 -2.2867466) to (2.6710689 1.5417555 2.2867466) with tilt (-7.7766144e-16 -2.2829964e-05 -1.5497872e-15) triclinic box = (-2.6710689 -1.5421417 -2.2867466) to (2.6710689 1.5421417 2.2867466) with tilt (-7.7766144e-16 -2.2829964e-05 -1.5497872e-15) triclinic box = (-2.6710689 -1.5421417 -2.2873194) to (2.6710689 1.5421417 2.2873194) with tilt (-7.7766144e-16 -2.2829964e-05 -1.5497872e-15) triclinic box = (-2.6710689 -1.5421417 -2.2873194) to (2.6710689 1.5421417 2.2873194) with tilt (-7.7785625e-16 -2.2829964e-05 -1.5497872e-15) triclinic box = (-2.6710689 -1.5421417 -2.2873194) to (2.6710689 1.5421417 2.2873194) with tilt (-7.7785625e-16 -2.2835683e-05 -1.5497872e-15) triclinic box = (-2.6710689 -1.5421417 -2.2873194) to (2.6710689 1.5421417 2.2873194) with tilt (-7.7785625e-16 -2.2835683e-05 -1.5501754e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574315 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011775622 estimated relative force accuracy = 3.5461936e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.086673255 -3.2401349 6116.2491 6116.368 18621.005 -1.4188474e-09 0.17135186 -3.7076528e-09 -74.719286 6036.2686 6036.3858 18377.503 -1.4002935e-09 0.16911114 -3.6591688e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6717378 -1.5421417 -2.2873194) to (2.6717378 1.5421417 2.2873194) with tilt (-7.7785625e-16 -2.2835683e-05 -1.5501754e-15) triclinic box = (-2.6717378 -1.5425279 -2.2873194) to (2.6717378 1.5425279 2.2873194) with tilt (-7.7785625e-16 -2.2835683e-05 -1.5501754e-15) triclinic box = (-2.6717378 -1.5425279 -2.2878922) to (2.6717378 1.5425279 2.2878922) with tilt (-7.7785625e-16 -2.2835683e-05 -1.5501754e-15) triclinic box = (-2.6717378 -1.5425279 -2.2878922) to (2.6717378 1.5425279 2.2878922) with tilt (-7.7805105e-16 -2.2835683e-05 -1.5501754e-15) triclinic box = (-2.6717378 -1.5425279 -2.2878922) to (2.6717378 1.5425279 2.2878922) with tilt (-7.7805105e-16 -2.2841402e-05 -1.5501754e-15) triclinic box = (-2.6717378 -1.5425279 -2.2878922) to (2.6717378 1.5425279 2.2878922) with tilt (-7.7805105e-16 -2.2841402e-05 -1.5505636e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573096 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011781962 estimated relative force accuracy = 3.5481029e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.073664028 -3.2401717 5131.3623 5131.4947 16443.613 -1.7113742e-09 0.17721642 -4.0906047e-09 -74.720134 5064.2609 5064.3915 16228.584 -1.688995e-09 0.17489901 -4.037113e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6724067 -1.5425279 -2.2878922) to (2.6724067 1.5425279 2.2878922) with tilt (-7.7805105e-16 -2.2841402e-05 -1.5505636e-15) triclinic box = (-2.6724067 -1.5429141 -2.2878922) to (2.6724067 1.5429141 2.2878922) with tilt (-7.7805105e-16 -2.2841402e-05 -1.5505636e-15) triclinic box = (-2.6724067 -1.5429141 -2.288465) to (2.6724067 1.5429141 2.288465) with tilt (-7.7805105e-16 -2.2841402e-05 -1.5505636e-15) triclinic box = (-2.6724067 -1.5429141 -2.288465) to (2.6724067 1.5429141 2.288465) with tilt (-7.7824586e-16 -2.2841402e-05 -1.5505636e-15) triclinic box = (-2.6724067 -1.5429141 -2.288465) to (2.6724067 1.5429141 2.288465) with tilt (-7.7824586e-16 -2.2847121e-05 -1.5505636e-15) triclinic box = (-2.6724067 -1.5429141 -2.288465) to (2.6724067 1.5429141 2.288465) with tilt (-7.7824586e-16 -2.2847121e-05 -1.5509519e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571878 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011788308 estimated relative force accuracy = 3.550014e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.0606553 -3.2401999 4152.6054 4152.7371 14272.442 -1.8395522e-09 0.17020778 -4.4109458e-09 -74.720785 4098.3029 4098.4329 14085.805 -1.8154969e-09 0.16798201 -4.3532651e-09 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6730757 -1.5429141 -2.288465) to (2.6730757 1.5429141 2.288465) with tilt (-7.7824586e-16 -2.2847121e-05 -1.5509519e-15) triclinic box = (-2.6730757 -1.5433003 -2.288465) to (2.6730757 1.5433003 2.288465) with tilt (-7.7824586e-16 -2.2847121e-05 -1.5509519e-15) triclinic box = (-2.6730757 -1.5433003 -2.2890379) to (2.6730757 1.5433003 2.2890379) with tilt (-7.7824586e-16 -2.2847121e-05 -1.5509519e-15) triclinic box = (-2.6730757 -1.5433003 -2.2890379) to (2.6730757 1.5433003 2.2890379) with tilt (-7.7844066e-16 -2.2847121e-05 -1.5509519e-15) triclinic box = (-2.6730757 -1.5433003 -2.2890379) to (2.6730757 1.5433003 2.2890379) with tilt (-7.7844066e-16 -2.285284e-05 -1.5509519e-15) triclinic box = (-2.6730757 -1.5433003 -2.2890379) to (2.6730757 1.5433003 2.2890379) with tilt (-7.7844066e-16 -2.285284e-05 -1.5513401e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30570659 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001179466 estimated relative force accuracy = 3.5519269e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.047646595 -3.2402233 3178.6411 3178.7803 12107.607 -1.8596351e-09 0.1626245 -5.0598137e-09 -74.721324 3137.0749 3137.2123 11949.279 -1.8353172e-09 0.16049791 -4.9936479e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6737446 -1.5433003 -2.2890379) to (2.6737446 1.5433003 2.2890379) with tilt (-7.7844066e-16 -2.285284e-05 -1.5513401e-15) triclinic box = (-2.6737446 -1.5436865 -2.2890379) to (2.6737446 1.5436865 2.2890379) with tilt (-7.7844066e-16 -2.285284e-05 -1.5513401e-15) triclinic box = (-2.6737446 -1.5436865 -2.2896107) to (2.6737446 1.5436865 2.2896107) with tilt (-7.7844066e-16 -2.285284e-05 -1.5513401e-15) triclinic box = (-2.6737446 -1.5436865 -2.2896107) to (2.6737446 1.5436865 2.2896107) with tilt (-7.7863547e-16 -2.285284e-05 -1.5513401e-15) triclinic box = (-2.6737446 -1.5436865 -2.2896107) to (2.6737446 1.5436865 2.2896107) with tilt (-7.7863547e-16 -2.2858559e-05 -1.5513401e-15) triclinic box = (-2.6737446 -1.5436865 -2.2896107) to (2.6737446 1.5436865 2.2896107) with tilt (-7.7863547e-16 -2.2858559e-05 -1.5517283e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569441 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011801018 estimated relative force accuracy = 3.5538416e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.034637831 -3.2402436 2209.0054 2209.1226 9948.6948 -1.999514e-09 0.16110424 -4.9518521e-09 -74.721794 2180.1188 2180.2345 9818.5984 -1.9733669e-09 0.15899753 -4.8870981e-09 Loop time of 9.12e-07 on 1 procs for 0 steps with 10 atoms 219.3% 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 | | 9.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6744135 -1.5436865 -2.2896107) to (2.6744135 1.5436865 2.2896107) with tilt (-7.7863547e-16 -2.2858559e-05 -1.5517283e-15) triclinic box = (-2.6744135 -1.5440728 -2.2896107) to (2.6744135 1.5440728 2.2896107) with tilt (-7.7863547e-16 -2.2858559e-05 -1.5517283e-15) triclinic box = (-2.6744135 -1.5440728 -2.2901835) to (2.6744135 1.5440728 2.2901835) with tilt (-7.7863547e-16 -2.2858559e-05 -1.5517283e-15) triclinic box = (-2.6744135 -1.5440728 -2.2901835) to (2.6744135 1.5440728 2.2901835) with tilt (-7.7883027e-16 -2.2858559e-05 -1.5517283e-15) triclinic box = (-2.6744135 -1.5440728 -2.2901835) to (2.6744135 1.5440728 2.2901835) with tilt (-7.7883027e-16 -2.2864277e-05 -1.5517283e-15) triclinic box = (-2.6744135 -1.5440728 -2.2901835) to (2.6744135 1.5440728 2.2901835) with tilt (-7.7883027e-16 -2.2864277e-05 -1.5521165e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568223 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011807382 estimated relative force accuracy = 3.5557581e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.021630104 -3.2402574 1245.6705 1245.763 7795.9 -1.8930403e-09 0.15874015 -5.2195283e-09 -74.722112 1229.3812 1229.4724 7693.9551 -1.8682855e-09 0.15666435 -5.1512739e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6750825 -1.5440728 -2.2901835) to (2.6750825 1.5440728 2.2901835) with tilt (-7.7883027e-16 -2.2864277e-05 -1.5521165e-15) triclinic box = (-2.6750825 -1.544459 -2.2901835) to (2.6750825 1.544459 2.2901835) with tilt (-7.7883027e-16 -2.2864277e-05 -1.5521165e-15) triclinic box = (-2.6750825 -1.544459 -2.2907564) to (2.6750825 1.544459 2.2907564) with tilt (-7.7883027e-16 -2.2864277e-05 -1.5521165e-15) triclinic box = (-2.6750825 -1.544459 -2.2907564) to (2.6750825 1.544459 2.2907564) with tilt (-7.7902508e-16 -2.2864277e-05 -1.5521165e-15) triclinic box = (-2.6750825 -1.544459 -2.2907564) to (2.6750825 1.544459 2.2907564) with tilt (-7.7902508e-16 -2.2869996e-05 -1.5521165e-15) triclinic box = (-2.6750825 -1.544459 -2.2907564) to (2.6750825 1.544459 2.2907564) with tilt (-7.7902508e-16 -2.2869996e-05 -1.5525047e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567005 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011813752 estimated relative force accuracy = 3.5576764e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.0086231129 -3.2402675 286.80212 286.90751 5648.8936 -1.8779743e-09 0.16747088 -5.1276109e-09 -74.722344 283.05169 283.1557 5575.0245 -1.8534165e-09 0.1652809 -5.0605585e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6757514 -1.544459 -2.2907564) to (2.6757514 1.544459 2.2907564) with tilt (-7.7902508e-16 -2.2869996e-05 -1.5525047e-15) triclinic box = (-2.6757514 -1.5448452 -2.2907564) to (2.6757514 1.5448452 2.2907564) with tilt (-7.7902508e-16 -2.2869996e-05 -1.5525047e-15) triclinic box = (-2.6757514 -1.5448452 -2.2913292) to (2.6757514 1.5448452 2.2913292) with tilt (-7.7902508e-16 -2.2869996e-05 -1.5525047e-15) triclinic box = (-2.6757514 -1.5448452 -2.2913292) to (2.6757514 1.5448452 2.2913292) with tilt (-7.7921988e-16 -2.2869996e-05 -1.5525047e-15) triclinic box = (-2.6757514 -1.5448452 -2.2913292) to (2.6757514 1.5448452 2.2913292) with tilt (-7.7921988e-16 -2.2875715e-05 -1.5525047e-15) triclinic box = (-2.6757514 -1.5448452 -2.2913292) to (2.6757514 1.5448452 2.2913292) with tilt (-7.7921988e-16 -2.2875715e-05 -1.552893e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30565788 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011820128 estimated relative force accuracy = 3.5595965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.0043876981 -3.240273 -667.38859 -667.27859 3508.8732 -2.1790815e-09 0.15681811 -5.4170143e-09 -74.722472 -658.66133 -658.55277 3462.9886 -2.1505863e-09 0.15476744 -5.3461775e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6764204 -1.5448452 -2.2913292) to (2.6764204 1.5448452 2.2913292) with tilt (-7.7921988e-16 -2.2875715e-05 -1.552893e-15) triclinic box = (-2.6764204 -1.5452314 -2.2913292) to (2.6764204 1.5452314 2.2913292) with tilt (-7.7921988e-16 -2.2875715e-05 -1.552893e-15) triclinic box = (-2.6764204 -1.5452314 -2.291902) to (2.6764204 1.5452314 2.291902) with tilt (-7.7921988e-16 -2.2875715e-05 -1.552893e-15) triclinic box = (-2.6764204 -1.5452314 -2.291902) to (2.6764204 1.5452314 2.291902) with tilt (-7.7941469e-16 -2.2875715e-05 -1.552893e-15) triclinic box = (-2.6764204 -1.5452314 -2.291902) to (2.6764204 1.5452314 2.291902) with tilt (-7.7941469e-16 -2.2881434e-05 -1.552893e-15) triclinic box = (-2.6764204 -1.5452314 -2.291902) to (2.6764204 1.5452314 2.291902) with tilt (-7.7941469e-16 -2.2881434e-05 -1.5532812e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056457 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001182651 estimated relative force accuracy = 3.5615183e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.017393804 -3.2402569 -1610.2343 -1610.1437 1379.5284 -2.1910622e-09 0.16078757 -5.7203763e-09 -74.7221 -1589.1777 -1589.0883 1361.4887 -2.1624102e-09 0.15868499 -5.6455725e-09 Loop time of 8.31e-07 on 1 procs for 0 steps with 10 atoms 240.7% 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 | | 8.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6770893 -1.5452314 -2.291902) to (2.6770893 1.5452314 2.291902) with tilt (-7.7941469e-16 -2.2881434e-05 -1.5532812e-15) triclinic box = (-2.6770893 -1.5456176 -2.291902) to (2.6770893 1.5456176 2.291902) with tilt (-7.7941469e-16 -2.2881434e-05 -1.5532812e-15) triclinic box = (-2.6770893 -1.5456176 -2.2924749) to (2.6770893 1.5456176 2.2924749) with tilt (-7.7941469e-16 -2.2881434e-05 -1.5532812e-15) triclinic box = (-2.6770893 -1.5456176 -2.2924749) to (2.6770893 1.5456176 2.2924749) with tilt (-7.7960949e-16 -2.2881434e-05 -1.5532812e-15) triclinic box = (-2.6770893 -1.5456176 -2.2924749) to (2.6770893 1.5456176 2.2924749) with tilt (-7.7960949e-16 -2.2887153e-05 -1.5532812e-15) triclinic box = (-2.6770893 -1.5456176 -2.2924749) to (2.6770893 1.5456176 2.2924749) with tilt (-7.7960949e-16 -2.2887153e-05 -1.5536694e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563353 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011832898 estimated relative force accuracy = 3.563442e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.030399663 -3.2402532 -2553.9368 -2553.7991 -749.44838 -2.0266085e-09 0.14562857 -5.154119e-09 -74.722015 -2520.5397 -2520.4038 -739.64805 -2.0001071e-09 0.14372422 -5.08672e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6777582 -1.5456176 -2.2924749) to (2.6777582 1.5456176 2.2924749) with tilt (-7.7960949e-16 -2.2887153e-05 -1.5536694e-15) triclinic box = (-2.6777582 -1.5460038 -2.2924749) to (2.6777582 1.5460038 2.2924749) with tilt (-7.7960949e-16 -2.2887153e-05 -1.5536694e-15) triclinic box = (-2.6777582 -1.5460038 -2.2930477) to (2.6777582 1.5460038 2.2930477) with tilt (-7.7960949e-16 -2.2887153e-05 -1.5536694e-15) triclinic box = (-2.6777582 -1.5460038 -2.2930477) to (2.6777582 1.5460038 2.2930477) with tilt (-7.798043e-16 -2.2887153e-05 -1.5536694e-15) triclinic box = (-2.6777582 -1.5460038 -2.2930477) to (2.6777582 1.5460038 2.2930477) with tilt (-7.798043e-16 -2.2892872e-05 -1.5536694e-15) triclinic box = (-2.6777582 -1.5460038 -2.2930477) to (2.6777582 1.5460038 2.2930477) with tilt (-7.798043e-16 -2.2892872e-05 -1.5540576e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30127708 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016079795 estimated relative force accuracy = 4.8423824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 502 0.043406663 -3.2402463 -3494.5188 -3494.3807 -2873.4514 -2.2698287e-09 0.15130135 -5.6715191e-09 -74.721855 -3448.8219 -3448.6856 -2835.876 -2.2401468e-09 0.14932283 -5.5973541e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6784272 -1.5460038 -2.2930477) to (2.6784272 1.5460038 2.2930477) with tilt (-7.798043e-16 -2.2892872e-05 -1.5540576e-15) triclinic box = (-2.6784272 -1.54639 -2.2930477) to (2.6784272 1.54639 2.2930477) with tilt (-7.798043e-16 -2.2892872e-05 -1.5540576e-15) triclinic box = (-2.6784272 -1.54639 -2.2936205) to (2.6784272 1.54639 2.2936205) with tilt (-7.798043e-16 -2.2892872e-05 -1.5540576e-15) triclinic box = (-2.6784272 -1.54639 -2.2936205) to (2.6784272 1.54639 2.2936205) with tilt (-7.799991e-16 -2.2892872e-05 -1.5540576e-15) triclinic box = (-2.6784272 -1.54639 -2.2936205) to (2.6784272 1.54639 2.2936205) with tilt (-7.799991e-16 -2.2898591e-05 -1.5540576e-15) triclinic box = (-2.6784272 -1.54639 -2.2936205) to (2.6784272 1.54639 2.2936205) with tilt (-7.799991e-16 -2.2898591e-05 -1.5544459e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.301266 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016089078 estimated relative force accuracy = 4.8451782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 502 0.056411828 -3.2402285 -4428.265 -4428.171 -4989.6844 -2.1581416e-09 0.15015641 -5.4864668e-09 -74.721444 -4370.3577 -4370.265 -4924.4356 -2.1299202e-09 0.14819286 -5.4147217e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6790961 -1.54639 -2.2936205) to (2.6790961 1.54639 2.2936205) with tilt (-7.799991e-16 -2.2898591e-05 -1.5544459e-15) triclinic box = (-2.6790961 -1.5467762 -2.2936205) to (2.6790961 1.5467762 2.2936205) with tilt (-7.799991e-16 -2.2898591e-05 -1.5544459e-15) triclinic box = (-2.6790961 -1.5467762 -2.2941934) to (2.6790961 1.5467762 2.2941934) with tilt (-7.799991e-16 -2.2898591e-05 -1.5544459e-15) triclinic box = (-2.6790961 -1.5467762 -2.2941934) to (2.6790961 1.5467762 2.2941934) with tilt (-7.8019391e-16 -2.2898591e-05 -1.5544459e-15) triclinic box = (-2.6790961 -1.5467762 -2.2941934) to (2.6790961 1.5467762 2.2941934) with tilt (-7.8019391e-16 -2.290431e-05 -1.5544459e-15) triclinic box = (-2.6790961 -1.5467762 -2.2941934) to (2.6790961 1.5467762 2.2941934) with tilt (-7.8019391e-16 -2.290431e-05 -1.5548341e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30559702 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011852097 estimated relative force accuracy = 3.5692237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.069417264 -3.2402103 -5356.0133 -5355.8678 -7100.4193 -2.2356777e-09 0.14990926 -5.6861869e-09 -74.721025 -5285.9741 -5285.8305 -7007.5691 -2.2064423e-09 0.14794894 -5.6118302e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.679765 -1.5467762 -2.2941934) to (2.679765 1.5467762 2.2941934) with tilt (-7.8019391e-16 -2.290431e-05 -1.5548341e-15) triclinic box = (-2.679765 -1.5471624 -2.2941934) to (2.679765 1.5471624 2.2941934) with tilt (-7.8019391e-16 -2.290431e-05 -1.5548341e-15) triclinic box = (-2.679765 -1.5471624 -2.2947662) to (2.679765 1.5471624 2.2947662) with tilt (-7.8019391e-16 -2.290431e-05 -1.5548341e-15) triclinic box = (-2.679765 -1.5471624 -2.2947662) to (2.679765 1.5471624 2.2947662) with tilt (-7.8038871e-16 -2.290431e-05 -1.5548341e-15) triclinic box = (-2.679765 -1.5471624 -2.2947662) to (2.679765 1.5471624 2.2947662) with tilt (-7.8038871e-16 -2.2910029e-05 -1.5548341e-15) triclinic box = (-2.679765 -1.5471624 -2.2947662) to (2.679765 1.5471624 2.2947662) with tilt (-7.8038871e-16 -2.2910029e-05 -1.5552223e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30558485 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011858508 estimated relative force accuracy = 3.5711545e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.082422788 -3.2401873 -6280.1488 -6280.0324 -9205.4164 -2.3607867e-09 0.15149288 -5.5908132e-09 -74.720494 -6198.025 -6197.9101 -9085.0397 -2.3299153e-09 0.14951185 -5.5177036e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.680434 -1.5471624 -2.2947662) to (2.680434 1.5471624 2.2947662) with tilt (-7.8038871e-16 -2.2910029e-05 -1.5552223e-15) triclinic box = (-2.680434 -1.5475487 -2.2947662) to (2.680434 1.5475487 2.2947662) with tilt (-7.8038871e-16 -2.2910029e-05 -1.5552223e-15) triclinic box = (-2.680434 -1.5475487 -2.295339) to (2.680434 1.5475487 2.295339) with tilt (-7.8038871e-16 -2.2910029e-05 -1.5552223e-15) triclinic box = (-2.680434 -1.5475487 -2.295339) to (2.680434 1.5475487 2.295339) with tilt (-7.8058352e-16 -2.2910029e-05 -1.5552223e-15) triclinic box = (-2.680434 -1.5475487 -2.295339) to (2.680434 1.5475487 2.295339) with tilt (-7.8058352e-16 -2.2915748e-05 -1.5552223e-15) triclinic box = (-2.680434 -1.5475487 -2.295339) to (2.680434 1.5475487 2.295339) with tilt (-7.8058352e-16 -2.2915748e-05 -1.5556105e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557269 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011864926 estimated relative force accuracy = 3.5730871e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.095427864 -3.2401595 -7199.8509 -7199.7294 -11304.751 -2.1833204e-09 0.14341274 -6.2128941e-09 -74.719853 -7105.7004 -7105.5804 -11156.922 -2.1547697e-09 0.14153737 -6.1316497e-09 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6811029 -1.5475487 -2.295339) to (2.6811029 1.5475487 2.295339) with tilt (-7.8058352e-16 -2.2915748e-05 -1.5556105e-15) triclinic box = (-2.6811029 -1.5479349 -2.295339) to (2.6811029 1.5479349 2.295339) with tilt (-7.8058352e-16 -2.2915748e-05 -1.5556105e-15) triclinic box = (-2.6811029 -1.5479349 -2.2959119) to (2.6811029 1.5479349 2.2959119) with tilt (-7.8058352e-16 -2.2915748e-05 -1.5556105e-15) triclinic box = (-2.6811029 -1.5479349 -2.2959119) to (2.6811029 1.5479349 2.2959119) with tilt (-7.8077832e-16 -2.2915748e-05 -1.5556105e-15) triclinic box = (-2.6811029 -1.5479349 -2.2959119) to (2.6811029 1.5479349 2.2959119) with tilt (-7.8077832e-16 -2.2921467e-05 -1.5556105e-15) triclinic box = (-2.6811029 -1.5479349 -2.2959119) to (2.6811029 1.5479349 2.2959119) with tilt (-7.8077832e-16 -2.2921467e-05 -1.5559988e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556052 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011871349 estimated relative force accuracy = 3.5750215e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.10843171 -3.2401246 -8114.0588 -8113.9892 -13398.177 -2.265749e-09 0.1315943 -5.8252516e-09 -74.71905 -8007.9534 -8007.8847 -13222.972 -2.2361204e-09 0.12987348 -5.7490764e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6817719 -1.5479349 -2.2959119) to (2.6817719 1.5479349 2.2959119) with tilt (-7.8077832e-16 -2.2921467e-05 -1.5559988e-15) triclinic box = (-2.6817719 -1.5483211 -2.2959119) to (2.6817719 1.5483211 2.2959119) with tilt (-7.8077832e-16 -2.2921467e-05 -1.5559988e-15) triclinic box = (-2.6817719 -1.5483211 -2.2964847) to (2.6817719 1.5483211 2.2964847) with tilt (-7.8077832e-16 -2.2921467e-05 -1.5559988e-15) triclinic box = (-2.6817719 -1.5483211 -2.2964847) to (2.6817719 1.5483211 2.2964847) with tilt (-7.8097313e-16 -2.2921467e-05 -1.5559988e-15) triclinic box = (-2.6817719 -1.5483211 -2.2964847) to (2.6817719 1.5483211 2.2964847) with tilt (-7.8097313e-16 -2.2927186e-05 -1.5559988e-15) triclinic box = (-2.6817719 -1.5483211 -2.2964847) to (2.6817719 1.5483211 2.2964847) with tilt (-7.8097313e-16 -2.2927186e-05 -1.556387e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30554836 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011877778 estimated relative force accuracy = 3.5769576e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.12143592 -3.240089 -9023.8638 -9023.7595 -15486.178 -2.1209275e-09 0.14145768 -5.8488019e-09 -74.718229 -8905.8612 -8905.7582 -15283.669 -2.0931927e-09 0.13960788 -5.7723187e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6824408 -1.5483211 -2.2964847) to (2.6824408 1.5483211 2.2964847) with tilt (-7.8097313e-16 -2.2927186e-05 -1.556387e-15) triclinic box = (-2.6824408 -1.5487073 -2.2964847) to (2.6824408 1.5487073 2.2964847) with tilt (-7.8097313e-16 -2.2927186e-05 -1.556387e-15) triclinic box = (-2.6824408 -1.5487073 -2.2970575) to (2.6824408 1.5487073 2.2970575) with tilt (-7.8097313e-16 -2.2927186e-05 -1.556387e-15) triclinic box = (-2.6824408 -1.5487073 -2.2970575) to (2.6824408 1.5487073 2.2970575) with tilt (-7.8116793e-16 -2.2927186e-05 -1.556387e-15) triclinic box = (-2.6824408 -1.5487073 -2.2970575) to (2.6824408 1.5487073 2.2970575) with tilt (-7.8116793e-16 -2.2932905e-05 -1.556387e-15) triclinic box = (-2.6824408 -1.5487073 -2.2970575) to (2.6824408 1.5487073 2.2970575) with tilt (-7.8116793e-16 -2.2932905e-05 -1.5567752e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3055362 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011884213 estimated relative force accuracy = 3.5788956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.13443897 -3.2400493 -9929.3174 -9929.2294 -17567.937 -2.2877087e-09 0.14133043 -5.610383e-09 -74.717311 -9799.4744 -9799.3876 -17338.206 -2.257793e-09 0.13948229 -5.5370175e-09 Loop time of 1.022e-06 on 1 procs for 0 steps with 10 atoms 195.7% 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 | | 1.022e-06 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6831097 -1.5487073 -2.2970575) to (2.6831097 1.5487073 2.2970575) with tilt (-7.8116793e-16 -2.2932905e-05 -1.5567752e-15) triclinic box = (-2.6831097 -1.5490935 -2.2970575) to (2.6831097 1.5490935 2.2970575) with tilt (-7.8116793e-16 -2.2932905e-05 -1.5567752e-15) triclinic box = (-2.6831097 -1.5490935 -2.2976304) to (2.6831097 1.5490935 2.2976304) with tilt (-7.8116793e-16 -2.2932905e-05 -1.5567752e-15) triclinic box = (-2.6831097 -1.5490935 -2.2976304) to (2.6831097 1.5490935 2.2976304) with tilt (-7.8136274e-16 -2.2932905e-05 -1.5567752e-15) triclinic box = (-2.6831097 -1.5490935 -2.2976304) to (2.6831097 1.5490935 2.2976304) with tilt (-7.8136274e-16 -2.2938624e-05 -1.5567752e-15) triclinic box = (-2.6831097 -1.5490935 -2.2976304) to (2.6831097 1.5490935 2.2976304) with tilt (-7.8136274e-16 -2.2938624e-05 -1.5571634e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30552404 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011890655 estimated relative force accuracy = 3.5808353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.147443 -3.2399988 -10828.948 -10828.854 -19644.053 -2.2788795e-09 0.13198707 -6.0229271e-09 -74.716149 -10687.341 -10687.248 -19387.173 -2.2490792e-09 0.13026111 -5.9441669e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6837787 -1.5490935 -2.2976304) to (2.6837787 1.5490935 2.2976304) with tilt (-7.8136274e-16 -2.2938624e-05 -1.5571634e-15) triclinic box = (-2.6837787 -1.5494797 -2.2976304) to (2.6837787 1.5494797 2.2976304) with tilt (-7.8136274e-16 -2.2938624e-05 -1.5571634e-15) triclinic box = (-2.6837787 -1.5494797 -2.2982032) to (2.6837787 1.5494797 2.2982032) with tilt (-7.8136274e-16 -2.2938624e-05 -1.5571634e-15) triclinic box = (-2.6837787 -1.5494797 -2.2982032) to (2.6837787 1.5494797 2.2982032) with tilt (-7.8155754e-16 -2.2938624e-05 -1.5571634e-15) triclinic box = (-2.6837787 -1.5494797 -2.2982032) to (2.6837787 1.5494797 2.2982032) with tilt (-7.8155754e-16 -2.2944342e-05 -1.5571634e-15) triclinic box = (-2.6837787 -1.5494797 -2.2982032) to (2.6837787 1.5494797 2.2982032) with tilt (-7.8155754e-16 -2.2944342e-05 -1.5575517e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30117738 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016163618 estimated relative force accuracy = 4.8676255e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 502 0.16044523 -3.2399493 -11725.746 -11725.679 -21715.293 -2.4698631e-09 0.13565976 -6.1864034e-09 -74.715007 -11572.411 -11572.346 -21431.328 -2.4375653e-09 0.13388578 -6.1055054e-09 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6844476 -1.5494797 -2.2982032) to (2.6844476 1.5494797 2.2982032) with tilt (-7.8155754e-16 -2.2944342e-05 -1.5575517e-15) triclinic box = (-2.6844476 -1.5498659 -2.2982032) to (2.6844476 1.5498659 2.2982032) with tilt (-7.8155754e-16 -2.2944342e-05 -1.5575517e-15) triclinic box = (-2.6844476 -1.5498659 -2.298776) to (2.6844476 1.5498659 2.298776) with tilt (-7.8155754e-16 -2.2944342e-05 -1.5575517e-15) triclinic box = (-2.6844476 -1.5498659 -2.298776) to (2.6844476 1.5498659 2.298776) with tilt (-7.8175235e-16 -2.2944342e-05 -1.5575517e-15) triclinic box = (-2.6844476 -1.5498659 -2.298776) to (2.6844476 1.5498659 2.298776) with tilt (-7.8175235e-16 -2.2950061e-05 -1.5575517e-15) triclinic box = (-2.6844476 -1.5498659 -2.298776) to (2.6844476 1.5498659 2.298776) with tilt (-7.8175235e-16 -2.2950061e-05 -1.5579399e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30549973 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011903555 estimated relative force accuracy = 3.5847201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.17344755 -3.2398943 -12615.378 -12615.293 -23779.011 -2.500176e-09 0.13396788 -6.4907932e-09 -74.713738 -12450.41 -12450.326 -23468.059 -2.4674818e-09 0.13221602 -6.4059148e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6851166 -1.5498659 -2.298776) to (2.6851166 1.5498659 2.298776) with tilt (-7.8175235e-16 -2.2950061e-05 -1.5579399e-15) triclinic box = (-2.6851166 -1.5502521 -2.298776) to (2.6851166 1.5502521 2.298776) with tilt (-7.8175235e-16 -2.2950061e-05 -1.5579399e-15) triclinic box = (-2.6851166 -1.5502521 -2.2993489) to (2.6851166 1.5502521 2.2993489) with tilt (-7.8175235e-16 -2.2950061e-05 -1.5579399e-15) triclinic box = (-2.6851166 -1.5502521 -2.2993489) to (2.6851166 1.5502521 2.2993489) with tilt (-7.8194715e-16 -2.2950061e-05 -1.5579399e-15) triclinic box = (-2.6851166 -1.5502521 -2.2993489) to (2.6851166 1.5502521 2.2993489) with tilt (-7.8194715e-16 -2.295578e-05 -1.5579399e-15) triclinic box = (-2.6851166 -1.5502521 -2.2993489) to (2.6851166 1.5502521 2.2993489) with tilt (-7.8194715e-16 -2.295578e-05 -1.5583281e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30548758 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011910014 estimated relative force accuracy = 3.5866652e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.18645002 -3.2398314 -13501.045 -13500.964 -25837.842 -2.394424e-09 0.12832425 -6.4348736e-09 -74.712289 -13324.496 -13324.416 -25499.968 -2.3631128e-09 0.12664619 -6.3507265e-09 Loop time of 7.82e-07 on 1 procs for 0 steps with 10 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6857855 -1.5502521 -2.2993489) to (2.6857855 1.5502521 2.2993489) with tilt (-7.8194715e-16 -2.295578e-05 -1.5583281e-15) triclinic box = (-2.6857855 -1.5506383 -2.2993489) to (2.6857855 1.5506383 2.2993489) with tilt (-7.8194715e-16 -2.295578e-05 -1.5583281e-15) triclinic box = (-2.6857855 -1.5506383 -2.2999217) to (2.6857855 1.5506383 2.2999217) with tilt (-7.8194715e-16 -2.295578e-05 -1.5583281e-15) triclinic box = (-2.6857855 -1.5506383 -2.2999217) to (2.6857855 1.5506383 2.2999217) with tilt (-7.8214196e-16 -2.295578e-05 -1.5583281e-15) triclinic box = (-2.6857855 -1.5506383 -2.2999217) to (2.6857855 1.5506383 2.2999217) with tilt (-7.8214196e-16 -2.2961499e-05 -1.5583281e-15) triclinic box = (-2.6857855 -1.5506383 -2.2999217) to (2.6857855 1.5506383 2.2999217) with tilt (-7.8214196e-16 -2.2961499e-05 -1.5587163e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30547543 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011916478 estimated relative force accuracy = 3.5886121e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.19945283 -3.2397649 -14382.314 -14382.221 -27891.297 -2.4838444e-09 0.12345193 -6.6314286e-09 -74.710754 -14194.24 -14194.148 -27526.57 -2.4513638e-09 0.12183758 -6.5447111e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6864544 -1.5506383 -2.2999217) to (2.6864544 1.5506383 2.2999217) with tilt (-7.8214196e-16 -2.2961499e-05 -1.5587163e-15) triclinic box = (-2.6864544 -1.5510246 -2.2999217) to (2.6864544 1.5510246 2.2999217) with tilt (-7.8214196e-16 -2.2961499e-05 -1.5587163e-15) triclinic box = (-2.6864544 -1.5510246 -2.3004945) to (2.6864544 1.5510246 2.3004945) with tilt (-7.8214196e-16 -2.2961499e-05 -1.5587163e-15) triclinic box = (-2.6864544 -1.5510246 -2.3004945) to (2.6864544 1.5510246 2.3004945) with tilt (-7.8233676e-16 -2.2961499e-05 -1.5587163e-15) triclinic box = (-2.6864544 -1.5510246 -2.3004945) to (2.6864544 1.5510246 2.3004945) with tilt (-7.8233676e-16 -2.2967218e-05 -1.5587163e-15) triclinic box = (-2.6864544 -1.5510246 -2.3004945) to (2.6864544 1.5510246 2.3004945) with tilt (-7.8233676e-16 -2.2967218e-05 -1.5591045e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30113307 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016201067 estimated relative force accuracy = 4.8789033e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 502 0.21245318 -3.2396988 -15260.385 -15260.303 -29939.773 -2.2758513e-09 0.12633024 -6.2577141e-09 -74.709229 -15060.829 -15060.748 -29548.259 -2.2460906e-09 0.12467825 -6.1758836e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6871234 -1.5510246 -2.3004945) to (2.6871234 1.5510246 2.3004945) with tilt (-7.8233676e-16 -2.2967218e-05 -1.5591045e-15) triclinic box = (-2.6871234 -1.5514108 -2.3004945) to (2.6871234 1.5514108 2.3004945) with tilt (-7.8233676e-16 -2.2967218e-05 -1.5591045e-15) triclinic box = (-2.6871234 -1.5514108 -2.3010674) to (2.6871234 1.5514108 2.3010674) with tilt (-7.8233676e-16 -2.2967218e-05 -1.5591045e-15) triclinic box = (-2.6871234 -1.5514108 -2.3010674) to (2.6871234 1.5514108 2.3010674) with tilt (-7.8253157e-16 -2.2967218e-05 -1.5591045e-15) triclinic box = (-2.6871234 -1.5514108 -2.3010674) to (2.6871234 1.5514108 2.3010674) with tilt (-7.8253157e-16 -2.2972937e-05 -1.5591045e-15) triclinic box = (-2.6871234 -1.5514108 -2.3010674) to (2.6871234 1.5514108 2.3010674) with tilt (-7.8253157e-16 -2.2972937e-05 -1.5594928e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30545113 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011929426 estimated relative force accuracy = 3.5925111e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.22545424 -3.2396232 -16130.95 -16130.873 -31981.027 -2.4216461e-09 0.12752511 -6.3973891e-09 -74.707486 -15920.01 -15919.934 -31562.819 -2.3899789e-09 0.1258575 -6.3137322e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6877923 -1.5514108 -2.3010674) to (2.6877923 1.5514108 2.3010674) with tilt (-7.8253157e-16 -2.2972937e-05 -1.5594928e-15) triclinic box = (-2.6877923 -1.551797 -2.3010674) to (2.6877923 1.551797 2.3010674) with tilt (-7.8253157e-16 -2.2972937e-05 -1.5594928e-15) triclinic box = (-2.6877923 -1.551797 -2.3016402) to (2.6877923 1.551797 2.3016402) with tilt (-7.8253157e-16 -2.2972937e-05 -1.5594928e-15) triclinic box = (-2.6877923 -1.551797 -2.3016402) to (2.6877923 1.551797 2.3016402) with tilt (-7.8272637e-16 -2.2972937e-05 -1.5594928e-15) triclinic box = (-2.6877923 -1.551797 -2.3016402) to (2.6877923 1.551797 2.3016402) with tilt (-7.8272637e-16 -2.2978656e-05 -1.5594928e-15) triclinic box = (-2.6877923 -1.551797 -2.3016402) to (2.6877923 1.551797 2.3016402) with tilt (-7.8272637e-16 -2.2978656e-05 -1.559881e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30543899 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011935908 estimated relative force accuracy = 3.5944633e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.23845572 -3.2395283 -16990.531 -16990.47 -34016.582 -2.4092196e-09 0.11506539 -6.4444692e-09 -74.705297 -16768.35 -16768.29 -33571.756 -2.3777149e-09 0.11356071 -6.3601965e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6884612 -1.551797 -2.3016402) to (2.6884612 1.551797 2.3016402) with tilt (-7.8272637e-16 -2.2978656e-05 -1.559881e-15) triclinic box = (-2.6884612 -1.5521832 -2.3016402) to (2.6884612 1.5521832 2.3016402) with tilt (-7.8272637e-16 -2.2978656e-05 -1.559881e-15) triclinic box = (-2.6884612 -1.5521832 -2.302213) to (2.6884612 1.5521832 2.302213) with tilt (-7.8272637e-16 -2.2978656e-05 -1.559881e-15) triclinic box = (-2.6884612 -1.5521832 -2.302213) to (2.6884612 1.5521832 2.302213) with tilt (-7.8292118e-16 -2.2978656e-05 -1.559881e-15) triclinic box = (-2.6884612 -1.5521832 -2.302213) to (2.6884612 1.5521832 2.302213) with tilt (-7.8292118e-16 -2.2984375e-05 -1.559881e-15) triclinic box = (-2.6884612 -1.5521832 -2.302213) to (2.6884612 1.5521832 2.302213) with tilt (-7.8292118e-16 -2.2984375e-05 -1.5602692e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30542684 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011942397 estimated relative force accuracy = 3.5964173e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.25145664 -3.2394458 -17853.344 -17853.316 -36047.553 -2.4554705e-09 0.11671218 -6.6228982e-09 -74.703396 -17619.881 -17619.853 -35576.169 -2.423361e-09 0.11518596 -6.5362923e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6891302 -1.5521832 -2.302213) to (2.6891302 1.5521832 2.302213) with tilt (-7.8292118e-16 -2.2984375e-05 -1.5602692e-15) triclinic box = (-2.6891302 -1.5525694 -2.302213) to (2.6891302 1.5525694 2.302213) with tilt (-7.8292118e-16 -2.2984375e-05 -1.5602692e-15) triclinic box = (-2.6891302 -1.5525694 -2.3027859) to (2.6891302 1.5525694 2.3027859) with tilt (-7.8292118e-16 -2.2984375e-05 -1.5602692e-15) triclinic box = (-2.6891302 -1.5525694 -2.3027859) to (2.6891302 1.5525694 2.3027859) with tilt (-7.8311598e-16 -2.2984375e-05 -1.5602692e-15) triclinic box = (-2.6891302 -1.5525694 -2.3027859) to (2.6891302 1.5525694 2.3027859) with tilt (-7.8311598e-16 -2.2990094e-05 -1.5602692e-15) triclinic box = (-2.6891302 -1.5525694 -2.3027859) to (2.6891302 1.5525694 2.3027859) with tilt (-7.8311598e-16 -2.2990094e-05 -1.5606574e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3054147 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011948891 estimated relative force accuracy = 3.5983731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 502 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 502 0.26445558 -3.2393613 -18711.995 -18711.925 -38072.952 -2.4702626e-09 0.10310938 -6.7435249e-09 -74.701447 -18467.303 -18467.234 -37575.082 -2.4379596e-09 0.10176105 -6.6553416e-09 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7326 ave 7326 max 7326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7326 Ave neighs/atom = 732.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 605.5924562618949949 found at scale 1.0002500000000000835 at step number 1 Changing box ... triclinic box = (-2.6764204 -1.5525694 -2.3027859) to (2.6764204 1.5525694 2.3027859) with tilt (-7.8311598e-16 -2.2990094e-05 -1.5606574e-15) triclinic box = (-2.6764204 -1.5452314 -2.3027859) to (2.6764204 1.5452314 2.3027859) with tilt (-7.8311598e-16 -2.2990094e-05 -1.5606574e-15) triclinic box = (-2.6764204 -1.5452314 -2.291902) to (2.6764204 1.5452314 2.291902) with tilt (-7.8311598e-16 -2.2990094e-05 -1.5606574e-15) triclinic box = (-2.6764204 -1.5452314 -2.291902) to (2.6764204 1.5452314 2.291902) with tilt (-7.7941469e-16 -2.2990094e-05 -1.5606574e-15) triclinic box = (-2.6764204 -1.5452314 -2.291902) to (2.6764204 1.5452314 2.291902) with tilt (-7.7941469e-16 -2.2881434e-05 -1.5606574e-15) triclinic box = (-2.6764204 -1.5452314 -2.291902) to (2.6764204 1.5452314 2.291902) with tilt (-7.7941469e-16 -2.2881434e-05 -1.5532812e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056457 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001182651 estimated relative force accuracy = 3.5615183e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 502 Per MPI rank memory allocation (min/avg/max) = 8.062 | 8.062 | 8.062 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 502 0 -3.2402569 -1610.2343 -1610.1437 1379.5284 -2.8213714e-09 0.16078759 -7.3401981e-09 -74.7221 -1589.1777 -1589.0883 1361.4887 -2.7844771e-09 0.15868502 -7.2442123e-09 506 0 -3.2402761 -1105.6942 -1105.6363 616.81581 -1.6189277e-09 0.12549077 -6.4901861e-09 -74.722543 -1091.2353 -1091.1781 608.74987 -1.5977574e-09 0.12384976 -6.4053157e-09 Loop time of 0.00923792 on 1 procs for 4 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.7220995071321 -74.7225431118963 -74.7225431118963 Force two-norm initial, final = 2.9032644 1.8325672 Force max component initial, final = 1.757447 1.2067129 Final line search alpha, max atom move = 2.0231873e-08 2.4414063e-08 Iterations, force evaluations = 4 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003172 | 0.003172 | 0.003172 | 0.0 | 34.34 Bond | 7.062e-06 | 7.062e-06 | 7.062e-06 | 0.0 | 0.08 Kspace | 0.0021567 | 0.0021567 | 0.0021567 | 0.0 | 23.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037036 | 0.00037036 | 0.00037036 | 0.0 | 4.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.197e-06 | 4.197e-06 | 4.197e-06 | 0.0 | 0.05 Other | | 0.003528 | | | 38.19 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 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) = 0.30564795 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011826186 estimated relative force accuracy = 3.5614207e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 506 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) = 6.937 | 6.937 | 6.937 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 506 0.025583033 -3.2402761 -1105.6937 -1105.6358 612.26514 -1.9259928e-09 0.12482129 -6.5587466e-09 -74.722543 -1091.2348 -1091.1777 604.25871 -1.9008071e-09 0.12318903 -6.4729796e-09 523 0.0047407814 -3.2402812 -845.16715 -845.08932 3030.6031 -9.944349e-10 0.14945111 -3.4671738e-09 -74.722659 -834.11512 -834.03831 2990.9728 -9.8143094e-10 0.14749678 -3.4218345e-09 Loop time of 0.00540408 on 1 procs for 17 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7225431052152 -74.7226481998925 -74.7226593934632 Force two-norm initial, final = 1.3222933 0.22947854 Force max component initial, final = 0.58995877 0.10932502 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029733 | 0.0029733 | 0.0029733 | 0.0 | 55.02 Bond | 7.452e-06 | 7.452e-06 | 7.452e-06 | 0.0 | 0.14 Kspace | 0.0019663 | 0.0019663 | 0.0019663 | 0.0 | 36.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037612 | 0.00037612 | 0.00037612 | 0.0 | 6.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.089e-05 | | | 1.50 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 12 =========================== Changing box ... triclinic box = (-2.6624391 -1.5448837 -2.29229) to (2.6624391 1.5448837 2.29229) with tilt (-4.3410355e-15 -2.2733363e-05 -3.7735841e-15) triclinic box = (-2.6624391 -1.5371593 -2.29229) to (2.6624391 1.5371593 2.29229) with tilt (-4.3410355e-15 -2.2733363e-05 -3.7735841e-15) triclinic box = (-2.6624391 -1.5371593 -2.2808285) to (2.6624391 1.5371593 2.2808285) with tilt (-4.3410355e-15 -2.2733363e-05 -3.7735841e-15) triclinic box = (-2.6624391 -1.5371593 -2.2808285) to (2.6624391 1.5371593 2.2808285) with tilt (-4.3193303e-15 -2.2733363e-05 -3.7735841e-15) triclinic box = (-2.6624391 -1.5371593 -2.2808285) to (2.6624391 1.5371593 2.2808285) with tilt (-4.3193303e-15 -2.2619696e-05 -3.7735841e-15) triclinic box = (-2.6624391 -1.5371593 -2.2808285) to (2.6624391 1.5371593 2.2808285) with tilt (-4.3193303e-15 -2.2619696e-05 -3.7547162e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30589183 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011699668 estimated relative force accuracy = 3.5233203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.25547027 -3.2393382 19154.355 19154.554 46950.319 -7.8856366e-10 0.20935959 -3.8124544e-09 -74.700914 18903.878 18904.075 46336.362 -7.7825182e-10 0.20662185 -3.7626e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 10 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.663108 -1.5371593 -2.2808285) to (2.663108 1.5371593 2.2808285) with tilt (-4.3193303e-15 -2.2619696e-05 -3.7547162e-15) triclinic box = (-2.663108 -1.5375455 -2.2808285) to (2.663108 1.5375455 2.2808285) with tilt (-4.3193303e-15 -2.2619696e-05 -3.7547162e-15) triclinic box = (-2.663108 -1.5375455 -2.2814016) to (2.663108 1.5375455 2.2814016) with tilt (-4.3193303e-15 -2.2619696e-05 -3.7547162e-15) triclinic box = (-2.663108 -1.5375455 -2.2814016) to (2.663108 1.5375455 2.2814016) with tilt (-4.3204156e-15 -2.2619696e-05 -3.7547162e-15) triclinic box = (-2.663108 -1.5375455 -2.2814016) to (2.663108 1.5375455 2.2814016) with tilt (-4.3204156e-15 -2.262538e-05 -3.7547162e-15) triclinic box = (-2.663108 -1.5375455 -2.2814016) to (2.663108 1.5375455 2.2814016) with tilt (-4.3204156e-15 -2.262538e-05 -3.7556596e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30587962 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011705937 estimated relative force accuracy = 3.5252082e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.24245598 -3.2394329 18102.952 18103.109 44693.988 -6.4679269e-10 0.21239056 -3.5562591e-09 -74.703098 17866.225 17866.38 44109.537 -6.3833475e-10 0.20961318 -3.5097548e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.663777 -1.5375455 -2.2814016) to (2.663777 1.5375455 2.2814016) with tilt (-4.3204156e-15 -2.262538e-05 -3.7556596e-15) triclinic box = (-2.663777 -1.5379318 -2.2814016) to (2.663777 1.5379318 2.2814016) with tilt (-4.3204156e-15 -2.262538e-05 -3.7556596e-15) triclinic box = (-2.663777 -1.5379318 -2.2819747) to (2.663777 1.5379318 2.2819747) with tilt (-4.3204156e-15 -2.262538e-05 -3.7556596e-15) triclinic box = (-2.663777 -1.5379318 -2.2819747) to (2.663777 1.5379318 2.2819747) with tilt (-4.3215008e-15 -2.262538e-05 -3.7556596e-15) triclinic box = (-2.663777 -1.5379318 -2.2819747) to (2.663777 1.5379318 2.2819747) with tilt (-4.3215008e-15 -2.2631063e-05 -3.7556596e-15) triclinic box = (-2.663777 -1.5379318 -2.2819747) to (2.663777 1.5379318 2.2819747) with tilt (-4.3215008e-15 -2.2631063e-05 -3.756603e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30586741 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011712212 estimated relative force accuracy = 3.527098e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.22944224 -3.2395219 17057.23 17057.379 42444.151 -5.143545e-10 0.2006891 -3.7282299e-09 -74.70515 16834.177 16834.324 41889.12 -5.0762842e-10 0.19806474 -3.6794768e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6644459 -1.5379318 -2.2819747) to (2.6644459 1.5379318 2.2819747) with tilt (-4.3215008e-15 -2.2631063e-05 -3.756603e-15) triclinic box = (-2.6644459 -1.538318 -2.2819747) to (2.6644459 1.538318 2.2819747) with tilt (-4.3215008e-15 -2.2631063e-05 -3.756603e-15) triclinic box = (-2.6644459 -1.538318 -2.2825477) to (2.6644459 1.538318 2.2825477) with tilt (-4.3215008e-15 -2.2631063e-05 -3.756603e-15) triclinic box = (-2.6644459 -1.538318 -2.2825477) to (2.6644459 1.538318 2.2825477) with tilt (-4.3225861e-15 -2.2631063e-05 -3.756603e-15) triclinic box = (-2.6644459 -1.538318 -2.2825477) to (2.6644459 1.538318 2.2825477) with tilt (-4.3225861e-15 -2.2636746e-05 -3.756603e-15) triclinic box = (-2.6644459 -1.538318 -2.2825477) to (2.6644459 1.538318 2.2825477) with tilt (-4.3225861e-15 -2.2636746e-05 -3.7575464e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585521 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011718493 estimated relative force accuracy = 3.5289895e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.21643025 -3.2396126 16015.908 16016.084 40200.573 -6.3707495e-10 0.19726044 -3.4167348e-09 -74.707242 15806.472 15806.646 39674.881 -6.2874409e-10 0.19468092 -3.3720551e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6651149 -1.538318 -2.2825477) to (2.6651149 1.538318 2.2825477) with tilt (-4.3225861e-15 -2.2636746e-05 -3.7575464e-15) triclinic box = (-2.6651149 -1.5387042 -2.2825477) to (2.6651149 1.5387042 2.2825477) with tilt (-4.3225861e-15 -2.2636746e-05 -3.7575464e-15) triclinic box = (-2.6651149 -1.5387042 -2.2831208) to (2.6651149 1.5387042 2.2831208) with tilt (-4.3225861e-15 -2.2636746e-05 -3.7575464e-15) triclinic box = (-2.6651149 -1.5387042 -2.2831208) to (2.6651149 1.5387042 2.2831208) with tilt (-4.3236713e-15 -2.2636746e-05 -3.7575464e-15) triclinic box = (-2.6651149 -1.5387042 -2.2831208) to (2.6651149 1.5387042 2.2831208) with tilt (-4.3236713e-15 -2.264243e-05 -3.7575464e-15) triclinic box = (-2.6651149 -1.5387042 -2.2831208) to (2.6651149 1.5387042 2.2831208) with tilt (-4.3236713e-15 -2.264243e-05 -3.7584898e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.305843 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001172478 estimated relative force accuracy = 3.5308828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.20341644 -3.2396964 14980.436 14980.567 37963.086 -5.5388771e-10 0.20600596 -3.4313008e-09 -74.709173 14784.541 14784.67 37466.653 -5.4664467e-10 0.20331208 -3.3864305e-09 Loop time of 6.31e-07 on 1 procs for 0 steps with 10 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6657838 -1.5387042 -2.2831208) to (2.6657838 1.5387042 2.2831208) with tilt (-4.3236713e-15 -2.264243e-05 -3.7584898e-15) triclinic box = (-2.6657838 -1.5390904 -2.2831208) to (2.6657838 1.5390904 2.2831208) with tilt (-4.3236713e-15 -2.264243e-05 -3.7584898e-15) triclinic box = (-2.6657838 -1.5390904 -2.2836939) to (2.6657838 1.5390904 2.2836939) with tilt (-4.3236713e-15 -2.264243e-05 -3.7584898e-15) triclinic box = (-2.6657838 -1.5390904 -2.2836939) to (2.6657838 1.5390904 2.2836939) with tilt (-4.3247566e-15 -2.264243e-05 -3.7584898e-15) triclinic box = (-2.6657838 -1.5390904 -2.2836939) to (2.6657838 1.5390904 2.2836939) with tilt (-4.3247566e-15 -2.2648113e-05 -3.7584898e-15) triclinic box = (-2.6657838 -1.5390904 -2.2836939) to (2.6657838 1.5390904 2.2836939) with tilt (-4.3247566e-15 -2.2648113e-05 -3.7594332e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058308 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011731074 estimated relative force accuracy = 3.532778e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.19040399 -3.2397093 13978.785 13978.952 35744.872 -5.5571506e-10 0.20255621 -3.4782494e-09 -74.709472 13795.989 13796.153 35277.446 -5.4844812e-10 0.19990744 -3.4327653e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6664528 -1.5390904 -2.2836939) to (2.6664528 1.5390904 2.2836939) with tilt (-4.3247566e-15 -2.2648113e-05 -3.7594332e-15) triclinic box = (-2.6664528 -1.5394766 -2.2836939) to (2.6664528 1.5394766 2.2836939) with tilt (-4.3247566e-15 -2.2648113e-05 -3.7594332e-15) triclinic box = (-2.6664528 -1.5394766 -2.2842669) to (2.6664528 1.5394766 2.2842669) with tilt (-4.3247566e-15 -2.2648113e-05 -3.7594332e-15) triclinic box = (-2.6664528 -1.5394766 -2.2842669) to (2.6664528 1.5394766 2.2842669) with tilt (-4.3258419e-15 -2.2648113e-05 -3.7594332e-15) triclinic box = (-2.6664528 -1.5394766 -2.2842669) to (2.6664528 1.5394766 2.2842669) with tilt (-4.3258419e-15 -2.2653796e-05 -3.7594332e-15) triclinic box = (-2.6664528 -1.5394766 -2.2842669) to (2.6664528 1.5394766 2.2842669) with tilt (-4.3258419e-15 -2.2653796e-05 -3.7603766e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058186 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011737373 estimated relative force accuracy = 3.5346749e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.17739277 -3.2397829 12953.758 12953.947 33519.882 -2.9803808e-10 0.19846442 -3.2086451e-09 -74.711169 12784.366 12784.551 33081.552 -2.9414071e-10 0.19586915 -3.1666865e-09 Loop time of 8.81e-07 on 1 procs for 0 steps with 10 atoms 227.0% 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 | | 8.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6671218 -1.5394766 -2.2842669) to (2.6671218 1.5394766 2.2842669) with tilt (-4.3258419e-15 -2.2653796e-05 -3.7603766e-15) triclinic box = (-2.6671218 -1.5398629 -2.2842669) to (2.6671218 1.5398629 2.2842669) with tilt (-4.3258419e-15 -2.2653796e-05 -3.7603766e-15) triclinic box = (-2.6671218 -1.5398629 -2.28484) to (2.6671218 1.5398629 2.28484) with tilt (-4.3258419e-15 -2.2653796e-05 -3.7603766e-15) triclinic box = (-2.6671218 -1.5398629 -2.28484) to (2.6671218 1.5398629 2.28484) with tilt (-4.3269271e-15 -2.2653796e-05 -3.7603766e-15) triclinic box = (-2.6671218 -1.5398629 -2.28484) to (2.6671218 1.5398629 2.28484) with tilt (-4.3269271e-15 -2.265948e-05 -3.7603766e-15) triclinic box = (-2.6671218 -1.5398629 -2.28484) to (2.6671218 1.5398629 2.28484) with tilt (-4.3269271e-15 -2.265948e-05 -3.76132e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058064 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011743678 estimated relative force accuracy = 3.5365736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.16438097 -3.2398522 11934.299 11934.457 31301.972 -4.0221558e-10 0.20499709 -3.3229516e-09 -74.712768 11778.237 11778.393 30892.644 -3.9695591e-10 0.2023164 -3.2794983e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6677907 -1.5398629 -2.28484) to (2.6677907 1.5398629 2.28484) with tilt (-4.3269271e-15 -2.265948e-05 -3.76132e-15) triclinic box = (-2.6677907 -1.5402491 -2.28484) to (2.6677907 1.5402491 2.28484) with tilt (-4.3269271e-15 -2.265948e-05 -3.76132e-15) triclinic box = (-2.6677907 -1.5402491 -2.2854131) to (2.6677907 1.5402491 2.2854131) with tilt (-4.3269271e-15 -2.265948e-05 -3.76132e-15) triclinic box = (-2.6677907 -1.5402491 -2.2854131) to (2.6677907 1.5402491 2.2854131) with tilt (-4.3280124e-15 -2.265948e-05 -3.76132e-15) triclinic box = (-2.6677907 -1.5402491 -2.2854131) to (2.6677907 1.5402491 2.2854131) with tilt (-4.3280124e-15 -2.2665163e-05 -3.76132e-15) triclinic box = (-2.6677907 -1.5402491 -2.2854131) to (2.6677907 1.5402491 2.2854131) with tilt (-4.3280124e-15 -2.2665163e-05 -3.7622634e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3057942 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011749989 estimated relative force accuracy = 3.5384742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.15136874 -3.2399131 10920.359 10920.525 29090.083 -7.1156327e-10 0.19315828 -3.5080576e-09 -74.714171 10777.556 10777.721 28709.68 -7.0225835e-10 0.1906324 -3.4621836e-09 Loop time of 7.92e-07 on 1 procs for 0 steps with 10 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6684597 -1.5402491 -2.2854131) to (2.6684597 1.5402491 2.2854131) with tilt (-4.3280124e-15 -2.2665163e-05 -3.7622634e-15) triclinic box = (-2.6684597 -1.5406353 -2.2854131) to (2.6684597 1.5406353 2.2854131) with tilt (-4.3280124e-15 -2.2665163e-05 -3.7622634e-15) triclinic box = (-2.6684597 -1.5406353 -2.2859862) to (2.6684597 1.5406353 2.2859862) with tilt (-4.3280124e-15 -2.2665163e-05 -3.7622634e-15) triclinic box = (-2.6684597 -1.5406353 -2.2859862) to (2.6684597 1.5406353 2.2859862) with tilt (-4.3290976e-15 -2.2665163e-05 -3.7622634e-15) triclinic box = (-2.6684597 -1.5406353 -2.2859862) to (2.6684597 1.5406353 2.2859862) with tilt (-4.3290976e-15 -2.2670846e-05 -3.7622634e-15) triclinic box = (-2.6684597 -1.5406353 -2.2859862) to (2.6684597 1.5406353 2.2859862) with tilt (-4.3290976e-15 -2.2670846e-05 -3.7632068e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.305782 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011756306 estimated relative force accuracy = 3.5403765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.13835837 -3.2399693 9911.4587 9911.6246 26884.541 -6.0258999e-10 0.18595181 -3.4851628e-09 -74.715467 9781.8492 9782.013 26532.979 -5.9471008e-10 0.18352016 -3.4395883e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6691286 -1.5406353 -2.2859862) to (2.6691286 1.5406353 2.2859862) with tilt (-4.3290976e-15 -2.2670846e-05 -3.7632068e-15) triclinic box = (-2.6691286 -1.5410215 -2.2859862) to (2.6691286 1.5410215 2.2859862) with tilt (-4.3290976e-15 -2.2670846e-05 -3.7632068e-15) triclinic box = (-2.6691286 -1.5410215 -2.2865592) to (2.6691286 1.5410215 2.2865592) with tilt (-4.3290976e-15 -2.2670846e-05 -3.7632068e-15) triclinic box = (-2.6691286 -1.5410215 -2.2865592) to (2.6691286 1.5410215 2.2865592) with tilt (-4.3301829e-15 -2.2670846e-05 -3.7632068e-15) triclinic box = (-2.6691286 -1.5410215 -2.2865592) to (2.6691286 1.5410215 2.2865592) with tilt (-4.3301829e-15 -2.267653e-05 -3.7632068e-15) triclinic box = (-2.6691286 -1.5410215 -2.2865592) to (2.6691286 1.5410215 2.2865592) with tilt (-4.3301829e-15 -2.267653e-05 -3.7641502e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30576981 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011762628 estimated relative force accuracy = 3.5422806e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.12534827 -3.2400241 8907.8708 8908.0127 24684.975 -5.5056417e-10 0.17739176 -3.5640334e-09 -74.716731 8791.385 8791.525 24362.176 -5.4336459e-10 0.17507206 -3.5174275e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 10 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6697976 -1.5410215 -2.2865592) to (2.6697976 1.5410215 2.2865592) with tilt (-4.3301829e-15 -2.267653e-05 -3.7641502e-15) triclinic box = (-2.6697976 -1.5414077 -2.2865592) to (2.6697976 1.5414077 2.2865592) with tilt (-4.3301829e-15 -2.267653e-05 -3.7641502e-15) triclinic box = (-2.6697976 -1.5414077 -2.2871323) to (2.6697976 1.5414077 2.2871323) with tilt (-4.3301829e-15 -2.267653e-05 -3.7641502e-15) triclinic box = (-2.6697976 -1.5414077 -2.2871323) to (2.6697976 1.5414077 2.2871323) with tilt (-4.3312682e-15 -2.267653e-05 -3.7641502e-15) triclinic box = (-2.6697976 -1.5414077 -2.2871323) to (2.6697976 1.5414077 2.2871323) with tilt (-4.3312682e-15 -2.2682213e-05 -3.7641502e-15) triclinic box = (-2.6697976 -1.5414077 -2.2871323) to (2.6697976 1.5414077 2.2871323) with tilt (-4.3312682e-15 -2.2682213e-05 -3.7650936e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30140435 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015972876 estimated relative force accuracy = 4.8101841e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 523 0.11233744 -3.2400721 7908.4873 7908.5825 22491.432 -7.1657213e-10 0.19176543 -4.0060347e-09 -74.717837 7805.0701 7805.164 22197.317 -7.0720171e-10 0.18925777 -3.9536488e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6704665 -1.5414077 -2.2871323) to (2.6704665 1.5414077 2.2871323) with tilt (-4.3312682e-15 -2.2682213e-05 -3.7650936e-15) triclinic box = (-2.6704665 -1.541794 -2.2871323) to (2.6704665 1.541794 2.2871323) with tilt (-4.3312682e-15 -2.2682213e-05 -3.7650936e-15) triclinic box = (-2.6704665 -1.541794 -2.2877054) to (2.6704665 1.541794 2.2877054) with tilt (-4.3312682e-15 -2.2682213e-05 -3.7650936e-15) triclinic box = (-2.6704665 -1.541794 -2.2877054) to (2.6704665 1.541794 2.2877054) with tilt (-4.3323534e-15 -2.2682213e-05 -3.7650936e-15) triclinic box = (-2.6704665 -1.541794 -2.2877054) to (2.6704665 1.541794 2.2877054) with tilt (-4.3323534e-15 -2.2687896e-05 -3.7650936e-15) triclinic box = (-2.6704665 -1.541794 -2.2877054) to (2.6704665 1.541794 2.2877054) with tilt (-4.3323534e-15 -2.2687896e-05 -3.766037e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574542 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011775292 estimated relative force accuracy = 3.5460943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.099326781 -3.2401135 6915.9262 6916.062 20304.595 -9.130656e-10 0.17026695 -3.7372719e-09 -74.718794 6825.4884 6825.6225 20039.077 -9.0112568e-10 0.16804042 -3.6884006e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6711355 -1.541794 -2.2877054) to (2.6711355 1.541794 2.2877054) with tilt (-4.3323534e-15 -2.2687896e-05 -3.766037e-15) triclinic box = (-2.6711355 -1.5421802 -2.2877054) to (2.6711355 1.5421802 2.2877054) with tilt (-4.3323534e-15 -2.2687896e-05 -3.766037e-15) triclinic box = (-2.6711355 -1.5421802 -2.2882785) to (2.6711355 1.5421802 2.2882785) with tilt (-4.3323534e-15 -2.2687896e-05 -3.766037e-15) triclinic box = (-2.6711355 -1.5421802 -2.2882785) to (2.6711355 1.5421802 2.2882785) with tilt (-4.3334387e-15 -2.2687896e-05 -3.766037e-15) triclinic box = (-2.6711355 -1.5421802 -2.2882785) to (2.6711355 1.5421802 2.2882785) with tilt (-4.3334387e-15 -2.269358e-05 -3.766037e-15) triclinic box = (-2.6711355 -1.5421802 -2.2882785) to (2.6711355 1.5421802 2.2882785) with tilt (-4.3334387e-15 -2.269358e-05 -3.7669804e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573323 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011781633 estimated relative force accuracy = 3.5480038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.086317792 -3.2401498 5928.1375 5928.2843 18124.098 -1.0153192e-09 0.18395898 -4.4412205e-09 -74.719629 5850.6168 5850.7617 17887.094 -1.0020421e-09 0.1815534 -4.3831438e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6718044 -1.5421802 -2.2882785) to (2.6718044 1.5421802 2.2882785) with tilt (-4.3334387e-15 -2.269358e-05 -3.7669804e-15) triclinic box = (-2.6718044 -1.5425664 -2.2882785) to (2.6718044 1.5425664 2.2882785) with tilt (-4.3334387e-15 -2.269358e-05 -3.7669804e-15) triclinic box = (-2.6718044 -1.5425664 -2.2888515) to (2.6718044 1.5425664 2.2888515) with tilt (-4.3334387e-15 -2.269358e-05 -3.7669804e-15) triclinic box = (-2.6718044 -1.5425664 -2.2888515) to (2.6718044 1.5425664 2.2888515) with tilt (-4.3345239e-15 -2.269358e-05 -3.7669804e-15) triclinic box = (-2.6718044 -1.5425664 -2.2888515) to (2.6718044 1.5425664 2.2888515) with tilt (-4.3345239e-15 -2.2699263e-05 -3.7669804e-15) triclinic box = (-2.6718044 -1.5425664 -2.2888515) to (2.6718044 1.5425664 2.2888515) with tilt (-4.3345239e-15 -2.2699263e-05 -3.7679237e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572104 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001178798 estimated relative force accuracy = 3.5499151e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.073308206 -3.2401859 4944.8439 4944.9703 15949.294 -8.3211023e-10 0.18015031 -4.1419211e-09 -74.720463 4880.1815 4880.3063 15740.729 -8.2122894e-10 0.17779453 -4.0877584e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6724734 -1.5425664 -2.2888515) to (2.6724734 1.5425664 2.2888515) with tilt (-4.3345239e-15 -2.2699263e-05 -3.7679237e-15) triclinic box = (-2.6724734 -1.5429526 -2.2888515) to (2.6724734 1.5429526 2.2888515) with tilt (-4.3345239e-15 -2.2699263e-05 -3.7679237e-15) triclinic box = (-2.6724734 -1.5429526 -2.2894246) to (2.6724734 1.5429526 2.2894246) with tilt (-4.3345239e-15 -2.2699263e-05 -3.7679237e-15) triclinic box = (-2.6724734 -1.5429526 -2.2894246) to (2.6724734 1.5429526 2.2894246) with tilt (-4.3356092e-15 -2.2699263e-05 -3.7679237e-15) triclinic box = (-2.6724734 -1.5429526 -2.2894246) to (2.6724734 1.5429526 2.2894246) with tilt (-4.3356092e-15 -2.2704946e-05 -3.7679237e-15) triclinic box = (-2.6724734 -1.5429526 -2.2894246) to (2.6724734 1.5429526 2.2894246) with tilt (-4.3356092e-15 -2.2704946e-05 -3.7688671e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30570886 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011794333 estimated relative force accuracy = 3.5518282e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.0602992 -3.2402119 3967.5523 3967.6932 13781.069 -9.9375892e-10 0.18323584 -4.3714857e-09 -74.721063 3915.6697 3915.8087 13600.858 -9.807638e-10 0.18083972 -4.314321e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6731423 -1.5429526 -2.2894246) to (2.6731423 1.5429526 2.2894246) with tilt (-4.3356092e-15 -2.2704946e-05 -3.7688671e-15) triclinic box = (-2.6731423 -1.5433388 -2.2894246) to (2.6731423 1.5433388 2.2894246) with tilt (-4.3356092e-15 -2.2704946e-05 -3.7688671e-15) triclinic box = (-2.6731423 -1.5433388 -2.2899977) to (2.6731423 1.5433388 2.2899977) with tilt (-4.3356092e-15 -2.2704946e-05 -3.7688671e-15) triclinic box = (-2.6731423 -1.5433388 -2.2899977) to (2.6731423 1.5433388 2.2899977) with tilt (-4.3366944e-15 -2.2704946e-05 -3.7688671e-15) triclinic box = (-2.6731423 -1.5433388 -2.2899977) to (2.6731423 1.5433388 2.2899977) with tilt (-4.3366944e-15 -2.271063e-05 -3.7688671e-15) triclinic box = (-2.6731423 -1.5433388 -2.2899977) to (2.6731423 1.5433388 2.2899977) with tilt (-4.3366944e-15 -2.271063e-05 -3.7698105e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569667 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011800691 estimated relative force accuracy = 3.5537431e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.047291519 -3.240235 2994.9152 2995.032 11618.733 -1.0221208e-09 0.17948029 -4.5948487e-09 -74.721595 2955.7515 2955.8668 11466.798 -1.0087548e-09 0.17713328 -4.5347631e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6738113 -1.5433388 -2.2899977) to (2.6738113 1.5433388 2.2899977) with tilt (-4.3366944e-15 -2.271063e-05 -3.7698105e-15) triclinic box = (-2.6738113 -1.5437251 -2.2899977) to (2.6738113 1.5437251 2.2899977) with tilt (-4.3366944e-15 -2.271063e-05 -3.7698105e-15) triclinic box = (-2.6738113 -1.5437251 -2.2905707) to (2.6738113 1.5437251 2.2905707) with tilt (-4.3366944e-15 -2.271063e-05 -3.7698105e-15) triclinic box = (-2.6738113 -1.5437251 -2.2905707) to (2.6738113 1.5437251 2.2905707) with tilt (-4.3377797e-15 -2.271063e-05 -3.7698105e-15) triclinic box = (-2.6738113 -1.5437251 -2.2905707) to (2.6738113 1.5437251 2.2905707) with tilt (-4.3377797e-15 -2.2716313e-05 -3.7698105e-15) triclinic box = (-2.6738113 -1.5437251 -2.2905707) to (2.6738113 1.5437251 2.2905707) with tilt (-4.3377797e-15 -2.2716313e-05 -3.7707539e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568449 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011807056 estimated relative force accuracy = 3.5556598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.034283236 -3.240255 2026.962 2027.0728 9462.4943 -1.2379535e-09 0.17746663 -5.0815329e-09 -74.722055 2000.4559 2000.5653 9338.7557 -1.2217651e-09 0.17514595 -5.0150831e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 10 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6744803 -1.5437251 -2.2905707) to (2.6744803 1.5437251 2.2905707) with tilt (-4.3377797e-15 -2.2716313e-05 -3.7707539e-15) triclinic box = (-2.6744803 -1.5441113 -2.2905707) to (2.6744803 1.5441113 2.2905707) with tilt (-4.3377797e-15 -2.2716313e-05 -3.7707539e-15) triclinic box = (-2.6744803 -1.5441113 -2.2911438) to (2.6744803 1.5441113 2.2911438) with tilt (-4.3377797e-15 -2.2716313e-05 -3.7707539e-15) triclinic box = (-2.6744803 -1.5441113 -2.2911438) to (2.6744803 1.5441113 2.2911438) with tilt (-4.338865e-15 -2.2716313e-05 -3.7707539e-15) triclinic box = (-2.6744803 -1.5441113 -2.2911438) to (2.6744803 1.5441113 2.2911438) with tilt (-4.338865e-15 -2.2721996e-05 -3.7707539e-15) triclinic box = (-2.6744803 -1.5441113 -2.2911438) to (2.6744803 1.5441113 2.2911438) with tilt (-4.338865e-15 -2.2721996e-05 -3.7716973e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567231 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011813426 estimated relative force accuracy = 3.5575783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.021275192 -3.2402674 1065.176 1065.2763 7312.1011 -1.3664694e-09 0.16932093 -5.1024775e-09 -74.722342 1051.247 1051.346 7216.4827 -1.3486005e-09 0.16710677 -5.0357538e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6751492 -1.5441113 -2.2911438) to (2.6751492 1.5441113 2.2911438) with tilt (-4.338865e-15 -2.2721996e-05 -3.7716973e-15) triclinic box = (-2.6751492 -1.5444975 -2.2911438) to (2.6751492 1.5444975 2.2911438) with tilt (-4.338865e-15 -2.2721996e-05 -3.7716973e-15) triclinic box = (-2.6751492 -1.5444975 -2.2917169) to (2.6751492 1.5444975 2.2917169) with tilt (-4.338865e-15 -2.2721996e-05 -3.7716973e-15) triclinic box = (-2.6751492 -1.5444975 -2.2917169) to (2.6751492 1.5444975 2.2917169) with tilt (-4.3399502e-15 -2.2721996e-05 -3.7716973e-15) triclinic box = (-2.6751492 -1.5444975 -2.2917169) to (2.6751492 1.5444975 2.2917169) with tilt (-4.3399502e-15 -2.272768e-05 -3.7716973e-15) triclinic box = (-2.6751492 -1.5444975 -2.2917169) to (2.6751492 1.5444975 2.2917169) with tilt (-4.3399502e-15 -2.272768e-05 -3.7726407e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30566013 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011819803 estimated relative force accuracy = 3.5594986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.0082688525 -3.2402756 107.67451 107.8121 5168.9951 -1.6802781e-09 0.16951231 -5.7659693e-09 -74.722531 106.26648 106.40227 5101.4016 -1.6583056e-09 0.16729564 -5.6905693e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6758182 -1.5444975 -2.2917169) to (2.6758182 1.5444975 2.2917169) with tilt (-4.3399502e-15 -2.272768e-05 -3.7726407e-15) triclinic box = (-2.6758182 -1.5448837 -2.2917169) to (2.6758182 1.5448837 2.2917169) with tilt (-4.3399502e-15 -2.272768e-05 -3.7726407e-15) triclinic box = (-2.6758182 -1.5448837 -2.29229) to (2.6758182 1.5448837 2.29229) with tilt (-4.3399502e-15 -2.272768e-05 -3.7726407e-15) triclinic box = (-2.6758182 -1.5448837 -2.29229) to (2.6758182 1.5448837 2.29229) with tilt (-4.3410355e-15 -2.272768e-05 -3.7726407e-15) triclinic box = (-2.6758182 -1.5448837 -2.29229) to (2.6758182 1.5448837 2.29229) with tilt (-4.3410355e-15 -2.2733363e-05 -3.7726407e-15) triclinic box = (-2.6758182 -1.5448837 -2.29229) to (2.6758182 1.5448837 2.29229) with tilt (-4.3410355e-15 -2.2733363e-05 -3.7735841e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30564795 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011826186 estimated relative force accuracy = 3.5614207e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.0047407814 -3.2402812 -845.16715 -845.08932 3030.6031 -1.6694729e-09 0.14945114 -6.0702306e-09 -74.722659 -834.11512 -834.03831 2990.9728 -1.6476416e-09 0.1474968 -5.9908518e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 10 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6764871 -1.5448837 -2.29229) to (2.6764871 1.5448837 2.29229) with tilt (-4.3410355e-15 -2.2733363e-05 -3.7735841e-15) triclinic box = (-2.6764871 -1.54527 -2.29229) to (2.6764871 1.54527 2.29229) with tilt (-4.3410355e-15 -2.2733363e-05 -3.7735841e-15) triclinic box = (-2.6764871 -1.54527 -2.292863) to (2.6764871 1.54527 2.292863) with tilt (-4.3410355e-15 -2.2733363e-05 -3.7735841e-15) triclinic box = (-2.6764871 -1.54527 -2.292863) to (2.6764871 1.54527 2.292863) with tilt (-4.3421207e-15 -2.2733363e-05 -3.7735841e-15) triclinic box = (-2.6764871 -1.54527 -2.292863) to (2.6764871 1.54527 2.292863) with tilt (-4.3421207e-15 -2.2739046e-05 -3.7735841e-15) triclinic box = (-2.6764871 -1.54527 -2.292863) to (2.6764871 1.54527 2.292863) with tilt (-4.3421207e-15 -2.2739046e-05 -3.7745275e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563578 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011832574 estimated relative force accuracy = 3.5633445e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.017747551 -3.2402639 -1786.3961 -1786.2707 903.79564 -1.7398562e-09 0.15480661 -6.2981926e-09 -74.722261 -1763.0359 -1762.9121 891.97694 -1.7171045e-09 0.15278224 -6.2158329e-09 Loop time of 9.42e-07 on 1 procs for 0 steps with 10 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 | | 9.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6771561 -1.54527 -2.292863) to (2.6771561 1.54527 2.292863) with tilt (-4.3421207e-15 -2.2739046e-05 -3.7745275e-15) triclinic box = (-2.6771561 -1.5456562 -2.292863) to (2.6771561 1.5456562 2.292863) with tilt (-4.3421207e-15 -2.2739046e-05 -3.7745275e-15) triclinic box = (-2.6771561 -1.5456562 -2.2934361) to (2.6771561 1.5456562 2.2934361) with tilt (-4.3421207e-15 -2.2739046e-05 -3.7745275e-15) triclinic box = (-2.6771561 -1.5456562 -2.2934361) to (2.6771561 1.5456562 2.2934361) with tilt (-4.343206e-15 -2.2739046e-05 -3.7745275e-15) triclinic box = (-2.6771561 -1.5456562 -2.2934361) to (2.6771561 1.5456562 2.2934361) with tilt (-4.343206e-15 -2.274473e-05 -3.7745275e-15) triclinic box = (-2.6771561 -1.5456562 -2.2934361) to (2.6771561 1.5456562 2.2934361) with tilt (-4.343206e-15 -2.274473e-05 -3.7754709e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056236 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011838968 estimated relative force accuracy = 3.5652702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.030754041 -3.2402597 -2728.8025 -2728.7161 -1222.6121 -1.9954756e-09 0.17385049 -6.7887516e-09 -74.722163 -2693.1187 -2693.0334 -1206.6243 -1.9693813e-09 0.1715771 -6.6999769e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 10 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.677825 -1.5456562 -2.2934361) to (2.677825 1.5456562 2.2934361) with tilt (-4.343206e-15 -2.274473e-05 -3.7754709e-15) triclinic box = (-2.677825 -1.5460424 -2.2934361) to (2.677825 1.5460424 2.2934361) with tilt (-4.343206e-15 -2.274473e-05 -3.7754709e-15) triclinic box = (-2.677825 -1.5460424 -2.2940092) to (2.677825 1.5460424 2.2940092) with tilt (-4.343206e-15 -2.274473e-05 -3.7754709e-15) triclinic box = (-2.677825 -1.5460424 -2.2940092) to (2.677825 1.5460424 2.2940092) with tilt (-4.3442913e-15 -2.274473e-05 -3.7754709e-15) triclinic box = (-2.677825 -1.5460424 -2.2940092) to (2.677825 1.5460424 2.2940092) with tilt (-4.3442913e-15 -2.2750413e-05 -3.7754709e-15) triclinic box = (-2.677825 -1.5460424 -2.2940092) to (2.677825 1.5460424 2.2940092) with tilt (-4.3442913e-15 -2.2750413e-05 -3.7764143e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30127143 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016083746 estimated relative force accuracy = 4.8435722e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 523 0.043759484 -3.2402503 -3667.9357 -3667.8453 -3343.1703 -2.3357143e-09 0.17004318 -7.1482463e-09 -74.721948 -3619.971 -3619.8819 -3299.4526 -2.3051708e-09 0.16781957 -7.0547706e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.678494 -1.5460424 -2.2940092) to (2.678494 1.5460424 2.2940092) with tilt (-4.3442913e-15 -2.2750413e-05 -3.7764143e-15) triclinic box = (-2.678494 -1.5464286 -2.2940092) to (2.678494 1.5464286 2.2940092) with tilt (-4.3442913e-15 -2.2750413e-05 -3.7764143e-15) triclinic box = (-2.678494 -1.5464286 -2.2945823) to (2.678494 1.5464286 2.2945823) with tilt (-4.3442913e-15 -2.2750413e-05 -3.7764143e-15) triclinic box = (-2.678494 -1.5464286 -2.2945823) to (2.678494 1.5464286 2.2945823) with tilt (-4.3453765e-15 -2.2750413e-05 -3.7764143e-15) triclinic box = (-2.678494 -1.5464286 -2.2945823) to (2.678494 1.5464286 2.2945823) with tilt (-4.3453765e-15 -2.2756097e-05 -3.7764143e-15) triclinic box = (-2.678494 -1.5464286 -2.2945823) to (2.678494 1.5464286 2.2945823) with tilt (-4.3453765e-15 -2.2756097e-05 -3.7773577e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30559926 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011851775 estimated relative force accuracy = 3.5691268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.056765085 -3.2402331 -4598.9726 -4598.8487 -5457.4271 -2.5616078e-09 0.14158725 -7.3206533e-09 -74.721551 -4538.833 -4538.7108 -5386.0617 -2.5281104e-09 0.13973575 -7.2249231e-09 Loop time of 7.71e-07 on 1 procs for 0 steps with 10 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6791629 -1.5464286 -2.2945823) to (2.6791629 1.5464286 2.2945823) with tilt (-4.3453765e-15 -2.2756097e-05 -3.7773577e-15) triclinic box = (-2.6791629 -1.5468148 -2.2945823) to (2.6791629 1.5468148 2.2945823) with tilt (-4.3453765e-15 -2.2756097e-05 -3.7773577e-15) triclinic box = (-2.6791629 -1.5468148 -2.2951553) to (2.6791629 1.5468148 2.2951553) with tilt (-4.3453765e-15 -2.2756097e-05 -3.7773577e-15) triclinic box = (-2.6791629 -1.5468148 -2.2951553) to (2.6791629 1.5468148 2.2951553) with tilt (-4.3464618e-15 -2.2756097e-05 -3.7773577e-15) triclinic box = (-2.6791629 -1.5468148 -2.2951553) to (2.6791629 1.5468148 2.2951553) with tilt (-4.3464618e-15 -2.276178e-05 -3.7773577e-15) triclinic box = (-2.6791629 -1.5468148 -2.2951553) to (2.6791629 1.5468148 2.2951553) with tilt (-4.3464618e-15 -2.276178e-05 -3.7783011e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30558709 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011858187 estimated relative force accuracy = 3.5710579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.069770596 -3.2402127 -5526.3527 -5526.2312 -7565.1886 -2.6223216e-09 0.15931816 -7.5124368e-09 -74.721082 -5454.0861 -5453.9662 -7466.2607 -2.5880302e-09 0.1572348 -7.4141987e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6798319 -1.5468148 -2.2951553) to (2.6798319 1.5468148 2.2951553) with tilt (-4.3464618e-15 -2.276178e-05 -3.7783011e-15) triclinic box = (-2.6798319 -1.5472011 -2.2951553) to (2.6798319 1.5472011 2.2951553) with tilt (-4.3464618e-15 -2.276178e-05 -3.7783011e-15) triclinic box = (-2.6798319 -1.5472011 -2.2957284) to (2.6798319 1.5472011 2.2957284) with tilt (-4.3464618e-15 -2.276178e-05 -3.7783011e-15) triclinic box = (-2.6798319 -1.5472011 -2.2957284) to (2.6798319 1.5472011 2.2957284) with tilt (-4.347547e-15 -2.276178e-05 -3.7783011e-15) triclinic box = (-2.6798319 -1.5472011 -2.2957284) to (2.6798319 1.5472011 2.2957284) with tilt (-4.347547e-15 -2.2767463e-05 -3.7783011e-15) triclinic box = (-2.6798319 -1.5472011 -2.2957284) to (2.6798319 1.5472011 2.2957284) with tilt (-4.347547e-15 -2.2767463e-05 -3.7792445e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557492 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011864605 estimated relative force accuracy = 3.5729907e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.082775191 -3.2401897 -6449.4414 -6449.3005 -9668.0896 -2.600129e-09 0.14972958 -7.9843709e-09 -74.720551 -6365.1038 -6364.9648 -9541.6625 -2.5661278e-09 0.1477716 -7.8799614e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6805008 -1.5472011 -2.2957284) to (2.6805008 1.5472011 2.2957284) with tilt (-4.347547e-15 -2.2767463e-05 -3.7792445e-15) triclinic box = (-2.6805008 -1.5475873 -2.2957284) to (2.6805008 1.5475873 2.2957284) with tilt (-4.347547e-15 -2.2767463e-05 -3.7792445e-15) triclinic box = (-2.6805008 -1.5475873 -2.2963015) to (2.6805008 1.5475873 2.2963015) with tilt (-4.347547e-15 -2.2767463e-05 -3.7792445e-15) triclinic box = (-2.6805008 -1.5475873 -2.2963015) to (2.6805008 1.5475873 2.2963015) with tilt (-4.3486323e-15 -2.2767463e-05 -3.7792445e-15) triclinic box = (-2.6805008 -1.5475873 -2.2963015) to (2.6805008 1.5475873 2.2963015) with tilt (-4.3486323e-15 -2.2773147e-05 -3.7792445e-15) triclinic box = (-2.6805008 -1.5475873 -2.2963015) to (2.6805008 1.5475873 2.2963015) with tilt (-4.3486323e-15 -2.2773147e-05 -3.7801879e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556275 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011871029 estimated relative force accuracy = 3.5749253e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.095779561 -3.2401603 -7367.4835 -7367.3877 -11764.885 -2.7687887e-09 0.16758104 -7.9341231e-09 -74.719872 -7271.1409 -7271.0463 -11611.039 -2.732582e-09 0.16538963 -7.8303707e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6811698 -1.5475873 -2.2963015) to (2.6811698 1.5475873 2.2963015) with tilt (-4.3486323e-15 -2.2773147e-05 -3.7801879e-15) triclinic box = (-2.6811698 -1.5479735 -2.2963015) to (2.6811698 1.5479735 2.2963015) with tilt (-4.3486323e-15 -2.2773147e-05 -3.7801879e-15) triclinic box = (-2.6811698 -1.5479735 -2.2968745) to (2.6811698 1.5479735 2.2968745) with tilt (-4.3486323e-15 -2.2773147e-05 -3.7801879e-15) triclinic box = (-2.6811698 -1.5479735 -2.2968745) to (2.6811698 1.5479735 2.2968745) with tilt (-4.3497176e-15 -2.2773147e-05 -3.7801879e-15) triclinic box = (-2.6811698 -1.5479735 -2.2968745) to (2.6811698 1.5479735 2.2968745) with tilt (-4.3497176e-15 -2.277883e-05 -3.7801879e-15) triclinic box = (-2.6811698 -1.5479735 -2.2968745) to (2.6811698 1.5479735 2.2968745) with tilt (-4.3497176e-15 -2.277883e-05 -3.7811313e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30555059 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011877459 estimated relative force accuracy = 3.5768616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.10878402 -3.2401258 -8280.2985 -8280.205 -13856.093 -2.7214612e-09 0.13523203 -8.6290083e-09 -74.719077 -8172.0193 -8171.927 -13674.9 -2.6858734e-09 0.13346363 -8.516169e-09 Loop time of 6.31e-07 on 1 procs for 0 steps with 10 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6818388 -1.5479735 -2.2968745) to (2.6818388 1.5479735 2.2968745) with tilt (-4.3497176e-15 -2.277883e-05 -3.7811313e-15) triclinic box = (-2.6818388 -1.5483597 -2.2968745) to (2.6818388 1.5483597 2.2968745) with tilt (-4.3497176e-15 -2.277883e-05 -3.7811313e-15) triclinic box = (-2.6818388 -1.5483597 -2.2974476) to (2.6818388 1.5483597 2.2974476) with tilt (-4.3497176e-15 -2.277883e-05 -3.7811313e-15) triclinic box = (-2.6818388 -1.5483597 -2.2974476) to (2.6818388 1.5483597 2.2974476) with tilt (-4.3508028e-15 -2.277883e-05 -3.7811313e-15) triclinic box = (-2.6818388 -1.5483597 -2.2974476) to (2.6818388 1.5483597 2.2974476) with tilt (-4.3508028e-15 -2.2784513e-05 -3.7811313e-15) triclinic box = (-2.6818388 -1.5483597 -2.2974476) to (2.6818388 1.5483597 2.2974476) with tilt (-4.3508028e-15 -2.2784513e-05 -3.7820747e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30553843 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011883895 estimated relative force accuracy = 3.5787998e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.12178738 -3.2400885 -9188.8324 -9188.7528 -15940.801 -3.0246677e-09 0.14592303 -9.0652458e-09 -74.718217 -9068.6725 -9068.5939 -15732.347 -2.9851149e-09 0.14401484 -8.946702e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6825077 -1.5483597 -2.2974476) to (2.6825077 1.5483597 2.2974476) with tilt (-4.3508028e-15 -2.2784513e-05 -3.7820747e-15) triclinic box = (-2.6825077 -1.5487459 -2.2974476) to (2.6825077 1.5487459 2.2974476) with tilt (-4.3508028e-15 -2.2784513e-05 -3.7820747e-15) triclinic box = (-2.6825077 -1.5487459 -2.2980207) to (2.6825077 1.5487459 2.2980207) with tilt (-4.3508028e-15 -2.2784513e-05 -3.7820747e-15) triclinic box = (-2.6825077 -1.5487459 -2.2980207) to (2.6825077 1.5487459 2.2980207) with tilt (-4.3518881e-15 -2.2784513e-05 -3.7820747e-15) triclinic box = (-2.6825077 -1.5487459 -2.2980207) to (2.6825077 1.5487459 2.2980207) with tilt (-4.3518881e-15 -2.2790197e-05 -3.7820747e-15) triclinic box = (-2.6825077 -1.5487459 -2.2980207) to (2.6825077 1.5487459 2.2980207) with tilt (-4.3518881e-15 -2.2790197e-05 -3.7830181e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30552627 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011890337 estimated relative force accuracy = 3.5807398e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.13479029 -3.2400469 -10092.753 -10092.662 -18020.471 -2.8946094e-09 0.14903641 -8.844434e-09 -74.717257 -9960.7726 -9960.6828 -17784.822 -2.8567573e-09 0.1470875 -8.7287777e-09 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6831767 -1.5487459 -2.2980207) to (2.6831767 1.5487459 2.2980207) with tilt (-4.3518881e-15 -2.2790197e-05 -3.7830181e-15) triclinic box = (-2.6831767 -1.5491322 -2.2980207) to (2.6831767 1.5491322 2.2980207) with tilt (-4.3518881e-15 -2.2790197e-05 -3.7830181e-15) triclinic box = (-2.6831767 -1.5491322 -2.2985938) to (2.6831767 1.5491322 2.2985938) with tilt (-4.3518881e-15 -2.2790197e-05 -3.7830181e-15) triclinic box = (-2.6831767 -1.5491322 -2.2985938) to (2.6831767 1.5491322 2.2985938) with tilt (-4.3529733e-15 -2.2790197e-05 -3.7830181e-15) triclinic box = (-2.6831767 -1.5491322 -2.2985938) to (2.6831767 1.5491322 2.2985938) with tilt (-4.3529733e-15 -2.279588e-05 -3.7830181e-15) triclinic box = (-2.6831767 -1.5491322 -2.2985938) to (2.6831767 1.5491322 2.2985938) with tilt (-4.3529733e-15 -2.279588e-05 -3.7839615e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30551411 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011896785 estimated relative force accuracy = 3.5826815e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.14779427 -3.2399959 -10990.929 -10990.903 -20093.853 -2.7651362e-09 0.14173473 -8.8375873e-09 -74.71608 -10847.204 -10847.178 -19831.091 -2.7289772e-09 0.1398813 -8.7220205e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6838456 -1.5491322 -2.2985938) to (2.6838456 1.5491322 2.2985938) with tilt (-4.3529733e-15 -2.279588e-05 -3.7839615e-15) triclinic box = (-2.6838456 -1.5495184 -2.2985938) to (2.6838456 1.5495184 2.2985938) with tilt (-4.3529733e-15 -2.279588e-05 -3.7839615e-15) triclinic box = (-2.6838456 -1.5495184 -2.2991668) to (2.6838456 1.5495184 2.2991668) with tilt (-4.3529733e-15 -2.279588e-05 -3.7839615e-15) triclinic box = (-2.6838456 -1.5495184 -2.2991668) to (2.6838456 1.5495184 2.2991668) with tilt (-4.3540586e-15 -2.279588e-05 -3.7839615e-15) triclinic box = (-2.6838456 -1.5495184 -2.2991668) to (2.6838456 1.5495184 2.2991668) with tilt (-4.3540586e-15 -2.2801563e-05 -3.7839615e-15) triclinic box = (-2.6838456 -1.5495184 -2.2991668) to (2.6838456 1.5495184 2.2991668) with tilt (-4.3540586e-15 -2.2801563e-05 -3.7849049e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30117172 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016167607 estimated relative force accuracy = 4.8688268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 523 0.16079586 -3.2399462 -11886.434 -11886.322 -22162.521 -2.850233e-09 0.15607762 -8.7653542e-09 -74.714934 -11730.998 -11730.888 -21872.708 -2.8129612e-09 0.15403664 -8.650732e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6845146 -1.5495184 -2.2991668) to (2.6845146 1.5495184 2.2991668) with tilt (-4.3540586e-15 -2.2801563e-05 -3.7849049e-15) triclinic box = (-2.6845146 -1.5499046 -2.2991668) to (2.6845146 1.5499046 2.2991668) with tilt (-4.3540586e-15 -2.2801563e-05 -3.7849049e-15) triclinic box = (-2.6845146 -1.5499046 -2.2997399) to (2.6845146 1.5499046 2.2997399) with tilt (-4.3540586e-15 -2.2801563e-05 -3.7849049e-15) triclinic box = (-2.6845146 -1.5499046 -2.2997399) to (2.6845146 1.5499046 2.2997399) with tilt (-4.3551438e-15 -2.2801563e-05 -3.7849049e-15) triclinic box = (-2.6845146 -1.5499046 -2.2997399) to (2.6845146 1.5499046 2.2997399) with tilt (-4.3551438e-15 -2.2807247e-05 -3.7849049e-15) triclinic box = (-2.6845146 -1.5499046 -2.2997399) to (2.6845146 1.5499046 2.2997399) with tilt (-4.3551438e-15 -2.2807247e-05 -3.7858483e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30548979 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011909698 estimated relative force accuracy = 3.5865703e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.17379832 -3.2398893 -12774.8 -12774.714 -24223.554 -3.0111033e-09 0.14421446 -9.0557814e-09 -74.713623 -12607.747 -12607.662 -23906.789 -2.9717279e-09 0.1423286 -8.9373614e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6851835 -1.5499046 -2.2997399) to (2.6851835 1.5499046 2.2997399) with tilt (-4.3551438e-15 -2.2807247e-05 -3.7858483e-15) triclinic box = (-2.6851835 -1.5502908 -2.2997399) to (2.6851835 1.5502908 2.2997399) with tilt (-4.3551438e-15 -2.2807247e-05 -3.7858483e-15) triclinic box = (-2.6851835 -1.5502908 -2.300313) to (2.6851835 1.5502908 2.300313) with tilt (-4.3551438e-15 -2.2807247e-05 -3.7858483e-15) triclinic box = (-2.6851835 -1.5502908 -2.300313) to (2.6851835 1.5502908 2.300313) with tilt (-4.3562291e-15 -2.2807247e-05 -3.7858483e-15) triclinic box = (-2.6851835 -1.5502908 -2.300313) to (2.6851835 1.5502908 2.300313) with tilt (-4.3562291e-15 -2.281293e-05 -3.7858483e-15) triclinic box = (-2.6851835 -1.5502908 -2.300313) to (2.6851835 1.5502908 2.300313) with tilt (-4.3562291e-15 -2.281293e-05 -3.7867917e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30547764 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011916164 estimated relative force accuracy = 3.5885174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.18680062 -3.2398257 -13659.043 -13658.956 -26280.365 -3.1784514e-09 0.14778524 -9.5093352e-09 -74.712157 -13480.427 -13480.342 -25936.704 -3.1368876e-09 0.1458527 -9.3849841e-09 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6858525 -1.5502908 -2.300313) to (2.6858525 1.5502908 2.300313) with tilt (-4.3562291e-15 -2.281293e-05 -3.7867917e-15) triclinic box = (-2.6858525 -1.550677 -2.300313) to (2.6858525 1.550677 2.300313) with tilt (-4.3562291e-15 -2.281293e-05 -3.7867917e-15) triclinic box = (-2.6858525 -1.550677 -2.300886) to (2.6858525 1.550677 2.300886) with tilt (-4.3562291e-15 -2.281293e-05 -3.7867917e-15) triclinic box = (-2.6858525 -1.550677 -2.300886) to (2.6858525 1.550677 2.300886) with tilt (-4.3573144e-15 -2.281293e-05 -3.7867917e-15) triclinic box = (-2.6858525 -1.550677 -2.300886) to (2.6858525 1.550677 2.300886) with tilt (-4.3573144e-15 -2.2818613e-05 -3.7867917e-15) triclinic box = (-2.6858525 -1.550677 -2.300886) to (2.6858525 1.550677 2.300886) with tilt (-4.3573144e-15 -2.2818613e-05 -3.7877351e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30546549 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011922636 estimated relative force accuracy = 3.5904663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.19980254 -3.2397596 -14538.914 -14538.837 -28331.213 -3.3512031e-09 0.11890967 -1.0105867e-08 -74.710632 -14348.792 -14348.717 -27960.733 -3.3073803e-09 0.11735472 -9.9737156e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6865214 -1.550677 -2.300886) to (2.6865214 1.550677 2.300886) with tilt (-4.3573144e-15 -2.2818613e-05 -3.7877351e-15) triclinic box = (-2.6865214 -1.5510633 -2.300886) to (2.6865214 1.5510633 2.300886) with tilt (-4.3573144e-15 -2.2818613e-05 -3.7877351e-15) triclinic box = (-2.6865214 -1.5510633 -2.3014591) to (2.6865214 1.5510633 2.3014591) with tilt (-4.3573144e-15 -2.2818613e-05 -3.7877351e-15) triclinic box = (-2.6865214 -1.5510633 -2.3014591) to (2.6865214 1.5510633 2.3014591) with tilt (-4.3583996e-15 -2.2818613e-05 -3.7877351e-15) triclinic box = (-2.6865214 -1.5510633 -2.3014591) to (2.6865214 1.5510633 2.3014591) with tilt (-4.3583996e-15 -2.2824297e-05 -3.7877351e-15) triclinic box = (-2.6865214 -1.5510633 -2.3014591) to (2.6865214 1.5510633 2.3014591) with tilt (-4.3583996e-15 -2.2824297e-05 -3.7886785e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30545334 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011929113 estimated relative force accuracy = 3.5924169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.2128034 -3.2396913 -15414.492 -15414.415 -30376.448 -3.4608245e-09 0.14741399 -1.0338922e-08 -74.709057 -15212.921 -15212.845 -29979.223 -3.4155682e-09 0.14548629 -1.0203722e-08 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6871904 -1.5510633 -2.3014591) to (2.6871904 1.5510633 2.3014591) with tilt (-4.3583996e-15 -2.2824297e-05 -3.7886785e-15) triclinic box = (-2.6871904 -1.5514495 -2.3014591) to (2.6871904 1.5514495 2.3014591) with tilt (-4.3583996e-15 -2.2824297e-05 -3.7886785e-15) triclinic box = (-2.6871904 -1.5514495 -2.3020322) to (2.6871904 1.5514495 2.3020322) with tilt (-4.3583996e-15 -2.2824297e-05 -3.7886785e-15) triclinic box = (-2.6871904 -1.5514495 -2.3020322) to (2.6871904 1.5514495 2.3020322) with tilt (-4.3594849e-15 -2.2824297e-05 -3.7886785e-15) triclinic box = (-2.6871904 -1.5514495 -2.3020322) to (2.6871904 1.5514495 2.3020322) with tilt (-4.3594849e-15 -2.282998e-05 -3.7886785e-15) triclinic box = (-2.6871904 -1.5514495 -2.3020322) to (2.6871904 1.5514495 2.3020322) with tilt (-4.3594849e-15 -2.282998e-05 -3.7896219e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30544119 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011935596 estimated relative force accuracy = 3.5943694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.22580429 -3.2396136 -16284.821 -16284.754 -32415.341 -3.5504761e-09 0.13996759 -1.0059506e-08 -74.707266 -16071.869 -16071.802 -31991.455 -3.5040475e-09 0.13813727 -9.9279604e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 322.1% 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 | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6878593 -1.5514495 -2.3020322) to (2.6878593 1.5514495 2.3020322) with tilt (-4.3594849e-15 -2.282998e-05 -3.7896219e-15) triclinic box = (-2.6878593 -1.5518357 -2.3020322) to (2.6878593 1.5518357 2.3020322) with tilt (-4.3594849e-15 -2.282998e-05 -3.7896219e-15) triclinic box = (-2.6878593 -1.5518357 -2.3026053) to (2.6878593 1.5518357 2.3026053) with tilt (-4.3594849e-15 -2.282998e-05 -3.7896219e-15) triclinic box = (-2.6878593 -1.5518357 -2.3026053) to (2.6878593 1.5518357 2.3026053) with tilt (-4.3605701e-15 -2.282998e-05 -3.7896219e-15) triclinic box = (-2.6878593 -1.5518357 -2.3026053) to (2.6878593 1.5518357 2.3026053) with tilt (-4.3605701e-15 -2.2835663e-05 -3.7896219e-15) triclinic box = (-2.6878593 -1.5518357 -2.3026053) to (2.6878593 1.5518357 2.3026053) with tilt (-4.3605701e-15 -2.2835663e-05 -3.7905653e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30542904 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011942085 estimated relative force accuracy = 3.5963236e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.23880442 -3.23952 -17143.199 -17143.127 -34449.292 -3.2650651e-09 0.13337054 -9.9576161e-09 -74.705107 -16919.022 -16918.951 -33998.808 -3.2223687e-09 0.13162649 -9.8274031e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6885283 -1.5518357 -2.3026053) to (2.6885283 1.5518357 2.3026053) with tilt (-4.3605701e-15 -2.2835663e-05 -3.7905653e-15) triclinic box = (-2.6885283 -1.5522219 -2.3026053) to (2.6885283 1.5522219 2.3026053) with tilt (-4.3605701e-15 -2.2835663e-05 -3.7905653e-15) triclinic box = (-2.6885283 -1.5522219 -2.3031783) to (2.6885283 1.5522219 2.3031783) with tilt (-4.3605701e-15 -2.2835663e-05 -3.7905653e-15) triclinic box = (-2.6885283 -1.5522219 -2.3031783) to (2.6885283 1.5522219 2.3031783) with tilt (-4.3616554e-15 -2.2835663e-05 -3.7905653e-15) triclinic box = (-2.6885283 -1.5522219 -2.3031783) to (2.6885283 1.5522219 2.3031783) with tilt (-4.3616554e-15 -2.2841347e-05 -3.7905653e-15) triclinic box = (-2.6885283 -1.5522219 -2.3031783) to (2.6885283 1.5522219 2.3031783) with tilt (-4.3616554e-15 -2.2841347e-05 -3.7915086e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3054169 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011948581 estimated relative force accuracy = 3.5982796e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.25180532 -3.2394368 -18004.59 -18004.533 -36477.486 -3.7933131e-09 0.11373489 -1.1216442e-08 -74.703188 -17769.148 -17769.093 -36000.48 -3.7437089e-09 0.11224761 -1.1069767e-08 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7326 ave 7326 max 7326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7326 Ave neighs/atom = 732.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6891973 -1.5522219 -2.3031783) to (2.6891973 1.5522219 2.3031783) with tilt (-4.3616554e-15 -2.2841347e-05 -3.7915086e-15) triclinic box = (-2.6891973 -1.5526081 -2.3031783) to (2.6891973 1.5526081 2.3031783) with tilt (-4.3616554e-15 -2.2841347e-05 -3.7915086e-15) triclinic box = (-2.6891973 -1.5526081 -2.3037514) to (2.6891973 1.5526081 2.3037514) with tilt (-4.3616554e-15 -2.2841347e-05 -3.7915086e-15) triclinic box = (-2.6891973 -1.5526081 -2.3037514) to (2.6891973 1.5526081 2.3037514) with tilt (-4.3627407e-15 -2.2841347e-05 -3.7915086e-15) triclinic box = (-2.6891973 -1.5526081 -2.3037514) to (2.6891973 1.5526081 2.3037514) with tilt (-4.3627407e-15 -2.284703e-05 -3.7915086e-15) triclinic box = (-2.6891973 -1.5526081 -2.3037514) to (2.6891973 1.5526081 2.3037514) with tilt (-4.3627407e-15 -2.284703e-05 -3.792452e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30540475 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011955082 estimated relative force accuracy = 3.6002373e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 523 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 523 0.26480502 -3.2393486 -18861.812 -18861.746 -38499.988 -3.8426962e-09 0.13307188 -1.1126148e-08 -74.701155 -18615.161 -18615.096 -37996.534 -3.7924463e-09 0.13133174 -1.0980655e-08 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7326 ave 7326 max 7326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7326 Ave neighs/atom = 732.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 440.93977522886490306 found at scale 1 at step number 0 Changing box ... triclinic box = (-2.6758182 -1.5526081 -2.3037514) to (2.6758182 1.5526081 2.3037514) with tilt (-4.3627407e-15 -2.284703e-05 -3.792452e-15) triclinic box = (-2.6758182 -1.5448837 -2.3037514) to (2.6758182 1.5448837 2.3037514) with tilt (-4.3627407e-15 -2.284703e-05 -3.792452e-15) triclinic box = (-2.6758182 -1.5448837 -2.29229) to (2.6758182 1.5448837 2.29229) with tilt (-4.3627407e-15 -2.284703e-05 -3.792452e-15) triclinic box = (-2.6758182 -1.5448837 -2.29229) to (2.6758182 1.5448837 2.29229) with tilt (-4.3410355e-15 -2.284703e-05 -3.792452e-15) triclinic box = (-2.6758182 -1.5448837 -2.29229) to (2.6758182 1.5448837 2.29229) with tilt (-4.3410355e-15 -2.2733363e-05 -3.792452e-15) triclinic box = (-2.6758182 -1.5448837 -2.29229) to (2.6758182 1.5448837 2.29229) with tilt (-4.3410355e-15 -2.2733363e-05 -3.7735841e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30564795 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011826186 estimated relative force accuracy = 3.5614207e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 523 Per MPI rank memory allocation (min/avg/max) = 8.062 | 8.062 | 8.062 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 523 0 -3.2402812 -845.16715 -845.08932 3030.6031 -4.6008814e-09 0.14945117 -1.2504214e-08 -74.722659 -834.11512 -834.03831 2990.9728 -4.5407169e-09 0.14749683 -1.23407e-08 526 0 -3.2402832 -833.32303 -833.26832 1783.3969 -3.472324e-09 0.14929881 -1.146527e-08 -74.722706 -822.42589 -822.3719 1760.0759 -3.4269173e-09 0.14734647 -1.1315342e-08 Loop time of 0.00768093 on 1 procs for 3 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.7226593934632 -74.7227063146368 -74.7227063146368 Force two-norm initial, final = 3.549397 2.3275791 Force max component initial, final = 3.301145 1.9400517 Final line search alpha, max atom move = 1.2584233e-08 2.4414062e-08 Iterations, force evaluations = 3 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027072 | 0.0027072 | 0.0027072 | 0.0 | 35.25 Bond | 6.261e-06 | 6.261e-06 | 6.261e-06 | 0.0 | 0.08 Kspace | 0.0016649 | 0.0016649 | 0.0016649 | 0.0 | 21.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031926 | 0.00031926 | 0.00031926 | 0.0 | 4.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.588e-06 | 3.588e-06 | 3.588e-06 | 0.0 | 0.05 Other | | 0.00298 | | | 38.79 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 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) = 0.30564522 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011828194 estimated relative force accuracy = 3.5620255e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 526 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) = 6.937 | 6.937 | 6.937 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 526 0.014733038 -3.2402832 -833.32358 -833.26887 1778.2676 -3.5074156e-09 0.14859878 -1.2189308e-08 -74.722706 -822.42643 -822.37244 1755.0137 -3.4615501e-09 0.14665559 -1.2029911e-08 540 0.0036601723 -3.2402842 -733.23457 -733.117 3129.291 -1.2951624e-09 0.18696621 -6.5246269e-09 -74.72273 -723.64626 -723.53022 3088.3701 -1.2782259e-09 0.1845213 -6.4393061e-09 Loop time of 0.00462187 on 1 procs for 14 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7227063226543 -74.722728934761 -74.7227303432032 Force two-norm initial, final = 0.74577761 0.1970542 Force max component initial, final = 0.33975193 0.084405579 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024666 | 0.0024666 | 0.0024666 | 0.0 | 53.37 Bond | 6.74e-06 | 6.74e-06 | 6.74e-06 | 0.0 | 0.15 Kspace | 0.0017723 | 0.0017723 | 0.0017723 | 0.0 | 38.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003117 | 0.0003117 | 0.0003117 | 0.0 | 6.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.455e-05 | | | 1.40 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 13 =========================== Changing box ... triclinic box = (-2.6622702 -1.5447857 -2.2927484) to (2.6622702 1.5447857 2.2927484) with tilt (-7.269274e-15 -2.2662062e-05 -5.665858e-15) triclinic box = (-2.6622702 -1.5370618 -2.2927484) to (2.6622702 1.5370618 2.2927484) with tilt (-7.269274e-15 -2.2662062e-05 -5.665858e-15) triclinic box = (-2.6622702 -1.5370618 -2.2812847) to (2.6622702 1.5370618 2.2812847) with tilt (-7.269274e-15 -2.2662062e-05 -5.665858e-15) triclinic box = (-2.6622702 -1.5370618 -2.2812847) to (2.6622702 1.5370618 2.2812847) with tilt (-7.2329276e-15 -2.2662062e-05 -5.665858e-15) triclinic box = (-2.6622702 -1.5370618 -2.2812847) to (2.6622702 1.5370618 2.2812847) with tilt (-7.2329276e-15 -2.2548752e-05 -5.665858e-15) triclinic box = (-2.6622702 -1.5370618 -2.2812847) to (2.6622702 1.5370618 2.2812847) with tilt (-7.2329276e-15 -2.2548752e-05 -5.6375287e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058891 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011701636 estimated relative force accuracy = 3.523913e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.25798802 -3.2393337 19269.412 19269.535 47042.08 -1.45154e-09 0.2187955 -7.1336333e-09 -74.70081 19017.431 19017.553 46426.923 -1.4325586e-09 0.21593437 -7.0403487e-09 Loop time of 8.01e-07 on 1 procs for 0 steps with 10 atoms 124.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6629391 -1.5370618 -2.2812847) to (2.6629391 1.5370618 2.2812847) with tilt (-7.2329276e-15 -2.2548752e-05 -5.6375287e-15) triclinic box = (-2.6629391 -1.537448 -2.2812847) to (2.6629391 1.537448 2.2812847) with tilt (-7.2329276e-15 -2.2548752e-05 -5.6375287e-15) triclinic box = (-2.6629391 -1.537448 -2.2818579) to (2.6629391 1.537448 2.2818579) with tilt (-7.2329276e-15 -2.2548752e-05 -5.6375287e-15) triclinic box = (-2.6629391 -1.537448 -2.2818579) to (2.6629391 1.537448 2.2818579) with tilt (-7.2347449e-15 -2.2548752e-05 -5.6375287e-15) triclinic box = (-2.6629391 -1.537448 -2.2818579) to (2.6629391 1.537448 2.2818579) with tilt (-7.2347449e-15 -2.2554417e-05 -5.6375287e-15) triclinic box = (-2.6629391 -1.537448 -2.2818579) to (2.6629391 1.537448 2.2818579) with tilt (-7.2347449e-15 -2.2554417e-05 -5.6389452e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30587689 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011707907 estimated relative force accuracy = 3.5258015e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.2449745 -3.2394306 18217.485 18217.658 44785.808 -1.3827828e-09 0.2124272 -7.3719975e-09 -74.703046 17979.259 17979.431 44200.156 -1.3647005e-09 0.20964935 -7.2755958e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.663608 -1.537448 -2.2818579) to (2.663608 1.537448 2.2818579) with tilt (-7.2347449e-15 -2.2554417e-05 -5.6389452e-15) triclinic box = (-2.663608 -1.5378342 -2.2818579) to (2.663608 1.5378342 2.2818579) with tilt (-7.2347449e-15 -2.2554417e-05 -5.6389452e-15) triclinic box = (-2.663608 -1.5378342 -2.2824311) to (2.663608 1.5378342 2.2824311) with tilt (-7.2347449e-15 -2.2554417e-05 -5.6389452e-15) triclinic box = (-2.663608 -1.5378342 -2.2824311) to (2.663608 1.5378342 2.2824311) with tilt (-7.2365622e-15 -2.2554417e-05 -5.6389452e-15) triclinic box = (-2.663608 -1.5378342 -2.2824311) to (2.663608 1.5378342 2.2824311) with tilt (-7.2365622e-15 -2.2560083e-05 -5.6389452e-15) triclinic box = (-2.663608 -1.5378342 -2.2824311) to (2.663608 1.5378342 2.2824311) with tilt (-7.2365622e-15 -2.2560083e-05 -5.6403616e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30586468 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011714184 estimated relative force accuracy = 3.5276918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.23196224 -3.23952 17171.67 17171.858 42536.378 -1.7364921e-09 0.20978793 -7.1881362e-09 -74.705106 16947.121 16947.307 41980.141 -1.7137844e-09 0.20704459 -7.0941389e-09 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6642769 -1.5378342 -2.2824311) to (2.6642769 1.5378342 2.2824311) with tilt (-7.2365622e-15 -2.2560083e-05 -5.6403616e-15) triclinic box = (-2.6642769 -1.5382204 -2.2824311) to (2.6642769 1.5382204 2.2824311) with tilt (-7.2365622e-15 -2.2560083e-05 -5.6403616e-15) triclinic box = (-2.6642769 -1.5382204 -2.2830042) to (2.6642769 1.5382204 2.2830042) with tilt (-7.2365622e-15 -2.2560083e-05 -5.6403616e-15) triclinic box = (-2.6642769 -1.5382204 -2.2830042) to (2.6642769 1.5382204 2.2830042) with tilt (-7.2383796e-15 -2.2560083e-05 -5.6403616e-15) triclinic box = (-2.6642769 -1.5382204 -2.2830042) to (2.6642769 1.5382204 2.2830042) with tilt (-7.2383796e-15 -2.2565748e-05 -5.6403616e-15) triclinic box = (-2.6642769 -1.5382204 -2.2830042) to (2.6642769 1.5382204 2.2830042) with tilt (-7.2383796e-15 -2.2565748e-05 -5.6417781e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585248 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011720467 estimated relative force accuracy = 3.529584e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.21894995 -3.23961 16130.397 16130.571 40293.019 -1.5901154e-09 0.19967296 -7.3337574e-09 -74.707181 15919.464 15919.636 39766.118 -1.5693219e-09 0.19706189 -7.2378558e-09 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6649458 -1.5382204 -2.2830042) to (2.6649458 1.5382204 2.2830042) with tilt (-7.2383796e-15 -2.2565748e-05 -5.6417781e-15) triclinic box = (-2.6649458 -1.5386066 -2.2830042) to (2.6649458 1.5386066 2.2830042) with tilt (-7.2383796e-15 -2.2565748e-05 -5.6417781e-15) triclinic box = (-2.6649458 -1.5386066 -2.2835774) to (2.6649458 1.5386066 2.2835774) with tilt (-7.2383796e-15 -2.2565748e-05 -5.6417781e-15) triclinic box = (-2.6649458 -1.5386066 -2.2835774) to (2.6649458 1.5386066 2.2835774) with tilt (-7.2401969e-15 -2.2565748e-05 -5.6417781e-15) triclinic box = (-2.6649458 -1.5386066 -2.2835774) to (2.6649458 1.5386066 2.2835774) with tilt (-7.2401969e-15 -2.2571414e-05 -5.6417781e-15) triclinic box = (-2.6649458 -1.5386066 -2.2835774) to (2.6649458 1.5386066 2.2835774) with tilt (-7.2401969e-15 -2.2571414e-05 -5.6431946e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584027 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011726757 estimated relative force accuracy = 3.5314779e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.20593714 -3.2396945 15094.405 15094.564 38056.504 -1.7149983e-09 0.20881304 -7.4818085e-09 -74.709131 14897.019 14897.176 37558.849 -1.6925717e-09 0.20608245 -7.3839709e-09 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6656147 -1.5386066 -2.2835774) to (2.6656147 1.5386066 2.2835774) with tilt (-7.2401969e-15 -2.2571414e-05 -5.6431946e-15) triclinic box = (-2.6656147 -1.5389928 -2.2835774) to (2.6656147 1.5389928 2.2835774) with tilt (-7.2401969e-15 -2.2571414e-05 -5.6431946e-15) triclinic box = (-2.6656147 -1.5389928 -2.2841506) to (2.6656147 1.5389928 2.2841506) with tilt (-7.2401969e-15 -2.2571414e-05 -5.6431946e-15) triclinic box = (-2.6656147 -1.5389928 -2.2841506) to (2.6656147 1.5389928 2.2841506) with tilt (-7.2420142e-15 -2.2571414e-05 -5.6431946e-15) triclinic box = (-2.6656147 -1.5389928 -2.2841506) to (2.6656147 1.5389928 2.2841506) with tilt (-7.2420142e-15 -2.2577079e-05 -5.6431946e-15) triclinic box = (-2.6656147 -1.5389928 -2.2841506) to (2.6656147 1.5389928 2.2841506) with tilt (-7.2420142e-15 -2.2577079e-05 -5.644611e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30582807 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011733052 estimated relative force accuracy = 3.5333737e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.1929261 -3.239709 14092.799 14092.959 35837.631 -1.6127868e-09 0.2033045 -7.295212e-09 -74.709466 13908.511 13908.67 35368.992 -1.5916968e-09 0.20064594 -7.1998145e-09 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6662836 -1.5389928 -2.2841506) to (2.6662836 1.5389928 2.2841506) with tilt (-7.2420142e-15 -2.2577079e-05 -5.644611e-15) triclinic box = (-2.6662836 -1.539379 -2.2841506) to (2.6662836 1.539379 2.2841506) with tilt (-7.2420142e-15 -2.2577079e-05 -5.644611e-15) triclinic box = (-2.6662836 -1.539379 -2.2847238) to (2.6662836 1.539379 2.2847238) with tilt (-7.2420142e-15 -2.2577079e-05 -5.644611e-15) triclinic box = (-2.6662836 -1.539379 -2.2847238) to (2.6662836 1.539379 2.2847238) with tilt (-7.2438315e-15 -2.2577079e-05 -5.644611e-15) triclinic box = (-2.6662836 -1.539379 -2.2847238) to (2.6662836 1.539379 2.2847238) with tilt (-7.2438315e-15 -2.2582745e-05 -5.644611e-15) triclinic box = (-2.6662836 -1.539379 -2.2847238) to (2.6662836 1.539379 2.2847238) with tilt (-7.2438315e-15 -2.2582745e-05 -5.6460275e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3014595 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015926672 estimated relative force accuracy = 4.79627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 540 0.1799155 -3.2397816 13066.84 13067.015 33612.882 -1.4162437e-09 0.19795641 -7.1790971e-09 -74.71114 12895.968 12896.141 33173.335 -1.3977238e-09 0.19536778 -7.085218e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6669526 -1.539379 -2.2847238) to (2.6669526 1.539379 2.2847238) with tilt (-7.2438315e-15 -2.2582745e-05 -5.6460275e-15) triclinic box = (-2.6669526 -1.5397652 -2.2847238) to (2.6669526 1.5397652 2.2847238) with tilt (-7.2438315e-15 -2.2582745e-05 -5.6460275e-15) triclinic box = (-2.6669526 -1.5397652 -2.285297) to (2.6669526 1.5397652 2.285297) with tilt (-7.2438315e-15 -2.2582745e-05 -5.6460275e-15) triclinic box = (-2.6669526 -1.5397652 -2.285297) to (2.6669526 1.5397652 2.285297) with tilt (-7.2456488e-15 -2.2582745e-05 -5.6460275e-15) triclinic box = (-2.6669526 -1.5397652 -2.285297) to (2.6669526 1.5397652 2.285297) with tilt (-7.2456488e-15 -2.258841e-05 -5.6460275e-15) triclinic box = (-2.6669526 -1.5397652 -2.285297) to (2.6669526 1.5397652 2.285297) with tilt (-7.2456488e-15 -2.258841e-05 -5.647444e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30144842 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015935832 estimated relative force accuracy = 4.7990285e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 540 0.16690402 -3.2398519 12047.012 12047.189 31395.15 -1.8332574e-09 0.2003578 -7.1781313e-09 -74.712761 11889.477 11889.651 30984.604 -1.8092844e-09 0.19773777 -7.0842648e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6676215 -1.5397652 -2.285297) to (2.6676215 1.5397652 2.285297) with tilt (-7.2456488e-15 -2.258841e-05 -5.647444e-15) triclinic box = (-2.6676215 -1.5401514 -2.285297) to (2.6676215 1.5401514 2.285297) with tilt (-7.2456488e-15 -2.258841e-05 -5.647444e-15) triclinic box = (-2.6676215 -1.5401514 -2.2858702) to (2.6676215 1.5401514 2.2858702) with tilt (-7.2456488e-15 -2.258841e-05 -5.647444e-15) triclinic box = (-2.6676215 -1.5401514 -2.2858702) to (2.6676215 1.5401514 2.2858702) with tilt (-7.2474661e-15 -2.258841e-05 -5.647444e-15) triclinic box = (-2.6676215 -1.5401514 -2.2858702) to (2.6676215 1.5401514 2.2858702) with tilt (-7.2474661e-15 -2.2594076e-05 -5.647444e-15) triclinic box = (-2.6676215 -1.5401514 -2.2858702) to (2.6676215 1.5401514 2.2858702) with tilt (-7.2474661e-15 -2.2594076e-05 -5.6488604e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579147 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011751973 estimated relative force accuracy = 3.5390717e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.15389275 -3.2399124 11034.01 11034.172 29184.688 -1.3967661e-09 0.19271155 -7.0743857e-09 -74.714156 10889.722 10889.881 28803.048 -1.378501e-09 0.19019151 -6.9818758e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6682904 -1.5401514 -2.2858702) to (2.6682904 1.5401514 2.2858702) with tilt (-7.2474661e-15 -2.2594076e-05 -5.6488604e-15) triclinic box = (-2.6682904 -1.5405376 -2.2858702) to (2.6682904 1.5405376 2.2858702) with tilt (-7.2474661e-15 -2.2594076e-05 -5.6488604e-15) triclinic box = (-2.6682904 -1.5405376 -2.2864434) to (2.6682904 1.5405376 2.2864434) with tilt (-7.2474661e-15 -2.2594076e-05 -5.6488604e-15) triclinic box = (-2.6682904 -1.5405376 -2.2864434) to (2.6682904 1.5405376 2.2864434) with tilt (-7.2492835e-15 -2.2594076e-05 -5.6488604e-15) triclinic box = (-2.6682904 -1.5405376 -2.2864434) to (2.6682904 1.5405376 2.2864434) with tilt (-7.2492835e-15 -2.2599741e-05 -5.6488604e-15) triclinic box = (-2.6682904 -1.5405376 -2.2864434) to (2.6682904 1.5405376 2.2864434) with tilt (-7.2492835e-15 -2.2599741e-05 -5.6502769e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30577927 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011758292 estimated relative force accuracy = 3.5409746e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.14088317 -3.2399704 10024.828 10024.967 26978.874 -1.6596384e-09 0.20888102 -7.1427434e-09 -74.715493 9893.7358 9893.8729 26626.079 -1.6379358e-09 0.20614953 -7.0493396e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6689593 -1.5405376 -2.2864434) to (2.6689593 1.5405376 2.2864434) with tilt (-7.2492835e-15 -2.2599741e-05 -5.6502769e-15) triclinic box = (-2.6689593 -1.5409238 -2.2864434) to (2.6689593 1.5409238 2.2864434) with tilt (-7.2492835e-15 -2.2599741e-05 -5.6502769e-15) triclinic box = (-2.6689593 -1.5409238 -2.2870165) to (2.6689593 1.5409238 2.2870165) with tilt (-7.2492835e-15 -2.2599741e-05 -5.6502769e-15) triclinic box = (-2.6689593 -1.5409238 -2.2870165) to (2.6689593 1.5409238 2.2870165) with tilt (-7.2511008e-15 -2.2599741e-05 -5.6502769e-15) triclinic box = (-2.6689593 -1.5409238 -2.2870165) to (2.6689593 1.5409238 2.2870165) with tilt (-7.2511008e-15 -2.2605407e-05 -5.6502769e-15) triclinic box = (-2.6689593 -1.5409238 -2.2870165) to (2.6689593 1.5409238 2.2870165) with tilt (-7.2511008e-15 -2.2605407e-05 -5.6516934e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30576708 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011764617 estimated relative force accuracy = 3.5428794e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.12787246 -3.2400228 9021.3406 9021.4363 24780.436 -1.4988629e-09 0.17262693 -7.2672932e-09 -74.716702 8903.371 8903.4654 24456.388 -1.4792627e-09 0.17036953 -7.1722607e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6696282 -1.5409238 -2.2870165) to (2.6696282 1.5409238 2.2870165) with tilt (-7.2511008e-15 -2.2605407e-05 -5.6516934e-15) triclinic box = (-2.6696282 -1.54131 -2.2870165) to (2.6696282 1.54131 2.2870165) with tilt (-7.2511008e-15 -2.2605407e-05 -5.6516934e-15) triclinic box = (-2.6696282 -1.54131 -2.2875897) to (2.6696282 1.54131 2.2875897) with tilt (-7.2511008e-15 -2.2605407e-05 -5.6516934e-15) triclinic box = (-2.6696282 -1.54131 -2.2875897) to (2.6696282 1.54131 2.2875897) with tilt (-7.2529181e-15 -2.2605407e-05 -5.6516934e-15) triclinic box = (-2.6696282 -1.54131 -2.2875897) to (2.6696282 1.54131 2.2875897) with tilt (-7.2529181e-15 -2.2611072e-05 -5.6516934e-15) triclinic box = (-2.6696282 -1.54131 -2.2875897) to (2.6696282 1.54131 2.2875897) with tilt (-7.2529181e-15 -2.2611072e-05 -5.6531098e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575488 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011770948 estimated relative force accuracy = 3.5447859e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.11486286 -3.2400726 8022.443 8022.5797 22587.472 -1.7846796e-09 0.20425327 -6.7570735e-09 -74.717849 7917.5357 7917.6706 22292.101 -1.7613418e-09 0.20158231 -6.668713e-09 Loop time of 6.62e-07 on 1 procs for 0 steps with 10 atoms 151.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6702971 -1.54131 -2.2875897) to (2.6702971 1.54131 2.2875897) with tilt (-7.2529181e-15 -2.2611072e-05 -5.6531098e-15) triclinic box = (-2.6702971 -1.5416962 -2.2875897) to (2.6702971 1.5416962 2.2875897) with tilt (-7.2529181e-15 -2.2611072e-05 -5.6531098e-15) triclinic box = (-2.6702971 -1.5416962 -2.2881629) to (2.6702971 1.5416962 2.2881629) with tilt (-7.2529181e-15 -2.2611072e-05 -5.6531098e-15) triclinic box = (-2.6702971 -1.5416962 -2.2881629) to (2.6702971 1.5416962 2.2881629) with tilt (-7.2547354e-15 -2.2611072e-05 -5.6531098e-15) triclinic box = (-2.6702971 -1.5416962 -2.2881629) to (2.6702971 1.5416962 2.2881629) with tilt (-7.2547354e-15 -2.2616738e-05 -5.6531098e-15) triclinic box = (-2.6702971 -1.5416962 -2.2881629) to (2.6702971 1.5416962 2.2881629) with tilt (-7.2547354e-15 -2.2616738e-05 -5.6545263e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574269 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011777284 estimated relative force accuracy = 3.5466942e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.10185358 -3.2401152 7028.7901 7028.92 20400.424 -1.5045141e-09 0.18512123 -7.0580399e-09 -74.718831 6936.8764 6937.0047 20133.653 -1.48484e-09 0.18270044 -6.9657438e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.670966 -1.5416962 -2.2881629) to (2.670966 1.5416962 2.2881629) with tilt (-7.2547354e-15 -2.2616738e-05 -5.6545263e-15) triclinic box = (-2.670966 -1.5420824 -2.2881629) to (2.670966 1.5420824 2.2881629) with tilt (-7.2547354e-15 -2.2616738e-05 -5.6545263e-15) triclinic box = (-2.670966 -1.5420824 -2.2887361) to (2.670966 1.5420824 2.2887361) with tilt (-7.2547354e-15 -2.2616738e-05 -5.6545263e-15) triclinic box = (-2.670966 -1.5420824 -2.2887361) to (2.670966 1.5420824 2.2887361) with tilt (-7.2565527e-15 -2.2616738e-05 -5.6545263e-15) triclinic box = (-2.670966 -1.5420824 -2.2887361) to (2.670966 1.5420824 2.2887361) with tilt (-7.2565527e-15 -2.2622403e-05 -5.6545263e-15) triclinic box = (-2.670966 -1.5420824 -2.2887361) to (2.670966 1.5420824 2.2887361) with tilt (-7.2565527e-15 -2.2622403e-05 -5.6559427e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3057305 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011783627 estimated relative force accuracy = 3.5486044e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.088844639 -3.2401504 6041.1556 6041.2897 18220.142 -2.0365978e-09 0.19714216 -7.3983829e-09 -74.719643 5962.157 5962.2894 17981.882 -2.0099657e-09 0.19456419 -7.3016362e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6716349 -1.5420824 -2.2887361) to (2.6716349 1.5420824 2.2887361) with tilt (-7.2565527e-15 -2.2622403e-05 -5.6559427e-15) triclinic box = (-2.6716349 -1.5424686 -2.2887361) to (2.6716349 1.5424686 2.2887361) with tilt (-7.2565527e-15 -2.2622403e-05 -5.6559427e-15) triclinic box = (-2.6716349 -1.5424686 -2.2893093) to (2.6716349 1.5424686 2.2893093) with tilt (-7.2565527e-15 -2.2622403e-05 -5.6559427e-15) triclinic box = (-2.6716349 -1.5424686 -2.2893093) to (2.6716349 1.5424686 2.2893093) with tilt (-7.2583701e-15 -2.2622403e-05 -5.6559427e-15) triclinic box = (-2.6716349 -1.5424686 -2.2893093) to (2.6716349 1.5424686 2.2893093) with tilt (-7.2583701e-15 -2.2628069e-05 -5.6559427e-15) triclinic box = (-2.6716349 -1.5424686 -2.2893093) to (2.6716349 1.5424686 2.2893093) with tilt (-7.2583701e-15 -2.2628069e-05 -5.6573592e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571831 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011789976 estimated relative force accuracy = 3.5505163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.075835986 -3.2401875 5057.5296 5057.6602 16046.037 -1.9653028e-09 0.17809518 -7.3768282e-09 -74.7205 4991.3936 4991.5226 15836.207 -1.939603e-09 0.17576627 -7.2803634e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6723039 -1.5424686 -2.2893093) to (2.6723039 1.5424686 2.2893093) with tilt (-7.2583701e-15 -2.2628069e-05 -5.6573592e-15) triclinic box = (-2.6723039 -1.5428548 -2.2893093) to (2.6723039 1.5428548 2.2893093) with tilt (-7.2583701e-15 -2.2628069e-05 -5.6573592e-15) triclinic box = (-2.6723039 -1.5428548 -2.2898825) to (2.6723039 1.5428548 2.2898825) with tilt (-7.2583701e-15 -2.2628069e-05 -5.6573592e-15) triclinic box = (-2.6723039 -1.5428548 -2.2898825) to (2.6723039 1.5428548 2.2898825) with tilt (-7.2601874e-15 -2.2628069e-05 -5.6573592e-15) triclinic box = (-2.6723039 -1.5428548 -2.2898825) to (2.6723039 1.5428548 2.2898825) with tilt (-7.2601874e-15 -2.2633735e-05 -5.6573592e-15) triclinic box = (-2.6723039 -1.5428548 -2.2898825) to (2.6723039 1.5428548 2.2898825) with tilt (-7.2601874e-15 -2.2633735e-05 -5.6587757e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30570613 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011796331 estimated relative force accuracy = 3.55243e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.062828048 -3.2402148 4079.8829 4079.9755 13877.992 -1.7428268e-09 0.18317764 -7.4401974e-09 -74.721129 4026.5313 4026.6228 13696.514 -1.7200363e-09 0.18078227 -7.342904e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6729728 -1.5428548 -2.2898825) to (2.6729728 1.5428548 2.2898825) with tilt (-7.2601874e-15 -2.2633735e-05 -5.6587757e-15) triclinic box = (-2.6729728 -1.5432409 -2.2898825) to (2.6729728 1.5432409 2.2898825) with tilt (-7.2601874e-15 -2.2633735e-05 -5.6587757e-15) triclinic box = (-2.6729728 -1.5432409 -2.2904557) to (2.6729728 1.5432409 2.2904557) with tilt (-7.2601874e-15 -2.2633735e-05 -5.6587757e-15) triclinic box = (-2.6729728 -1.5432409 -2.2904557) to (2.6729728 1.5432409 2.2904557) with tilt (-7.2620047e-15 -2.2633735e-05 -5.6587757e-15) triclinic box = (-2.6729728 -1.5432409 -2.2904557) to (2.6729728 1.5432409 2.2904557) with tilt (-7.2620047e-15 -2.26394e-05 -5.6587757e-15) triclinic box = (-2.6729728 -1.5432409 -2.2904557) to (2.6729728 1.5432409 2.2904557) with tilt (-7.2620047e-15 -2.26394e-05 -5.6601921e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569394 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011802692 estimated relative force accuracy = 3.5543455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.049821049 -3.2402373 3107.3446 3107.5126 11715.941 -1.7706367e-09 0.18361543 -7.6766631e-09 -74.721648 3066.7107 3066.8765 11562.735 -1.7474825e-09 0.18121434 -7.5762775e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6736417 -1.5432409 -2.2904557) to (2.6736417 1.5432409 2.2904557) with tilt (-7.2620047e-15 -2.26394e-05 -5.6601921e-15) triclinic box = (-2.6736417 -1.5436271 -2.2904557) to (2.6736417 1.5436271 2.2904557) with tilt (-7.2620047e-15 -2.26394e-05 -5.6601921e-15) triclinic box = (-2.6736417 -1.5436271 -2.2910289) to (2.6736417 1.5436271 2.2910289) with tilt (-7.2620047e-15 -2.26394e-05 -5.6601921e-15) triclinic box = (-2.6736417 -1.5436271 -2.2910289) to (2.6736417 1.5436271 2.2910289) with tilt (-7.263822e-15 -2.26394e-05 -5.6601921e-15) triclinic box = (-2.6736417 -1.5436271 -2.2910289) to (2.6736417 1.5436271 2.2910289) with tilt (-7.263822e-15 -2.2645066e-05 -5.6601921e-15) triclinic box = (-2.6736417 -1.5436271 -2.2910289) to (2.6736417 1.5436271 2.2910289) with tilt (-7.263822e-15 -2.2645066e-05 -5.6616086e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568176 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011809058 estimated relative force accuracy = 3.5562628e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.036812829 -3.2402582 2139.1296 2139.2294 9559.8539 -1.8823795e-09 0.18402432 -7.5719112e-09 -74.72213 2111.1568 2111.2553 9434.8423 -1.8577642e-09 0.18161788 -7.4728953e-09 Loop time of 6.31e-07 on 1 procs for 0 steps with 10 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6743106 -1.5436271 -2.2910289) to (2.6743106 1.5436271 2.2910289) with tilt (-7.263822e-15 -2.2645066e-05 -5.6616086e-15) triclinic box = (-2.6743106 -1.5440133 -2.2910289) to (2.6743106 1.5440133 2.2910289) with tilt (-7.263822e-15 -2.2645066e-05 -5.6616086e-15) triclinic box = (-2.6743106 -1.5440133 -2.291602) to (2.6743106 1.5440133 2.291602) with tilt (-7.263822e-15 -2.2645066e-05 -5.6616086e-15) triclinic box = (-2.6743106 -1.5440133 -2.291602) to (2.6743106 1.5440133 2.291602) with tilt (-7.2656393e-15 -2.2645066e-05 -5.6616086e-15) triclinic box = (-2.6743106 -1.5440133 -2.291602) to (2.6743106 1.5440133 2.291602) with tilt (-7.2656393e-15 -2.2650731e-05 -5.6616086e-15) triclinic box = (-2.6743106 -1.5440133 -2.291602) to (2.6743106 1.5440133 2.291602) with tilt (-7.2656393e-15 -2.2650731e-05 -5.6630251e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30566958 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011815431 estimated relative force accuracy = 3.5581819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.023805892 -3.2402708 1177.007 1177.1333 7410.3613 -1.8492166e-09 0.1772493 -7.7887552e-09 -74.72242 1161.6156 1161.7403 7313.458 -1.8250349e-09 0.17493146 -7.6869038e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6749795 -1.5440133 -2.291602) to (2.6749795 1.5440133 2.291602) with tilt (-7.2656393e-15 -2.2650731e-05 -5.6630251e-15) triclinic box = (-2.6749795 -1.5443995 -2.291602) to (2.6749795 1.5443995 2.291602) with tilt (-7.2656393e-15 -2.2650731e-05 -5.6630251e-15) triclinic box = (-2.6749795 -1.5443995 -2.2921752) to (2.6749795 1.5443995 2.2921752) with tilt (-7.2656393e-15 -2.2650731e-05 -5.6630251e-15) triclinic box = (-2.6749795 -1.5443995 -2.2921752) to (2.6749795 1.5443995 2.2921752) with tilt (-7.2674566e-15 -2.2650731e-05 -5.6630251e-15) triclinic box = (-2.6749795 -1.5443995 -2.2921752) to (2.6749795 1.5443995 2.2921752) with tilt (-7.2674566e-15 -2.2656397e-05 -5.6630251e-15) triclinic box = (-2.6749795 -1.5443995 -2.2921752) to (2.6749795 1.5443995 2.2921752) with tilt (-7.2674566e-15 -2.2656397e-05 -5.6644415e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056574 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011821809 estimated relative force accuracy = 3.5601028e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.010800761 -3.2402798 219.58023 219.68858 5267.0085 -1.8155177e-09 0.18056337 -7.2319946e-09 -74.722628 216.70884 216.81577 5198.1332 -1.7917766e-09 0.17820219 -7.1374237e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6756484 -1.5443995 -2.2921752) to (2.6756484 1.5443995 2.2921752) with tilt (-7.2674566e-15 -2.2656397e-05 -5.6644415e-15) triclinic box = (-2.6756484 -1.5447857 -2.2921752) to (2.6756484 1.5447857 2.2921752) with tilt (-7.2674566e-15 -2.2656397e-05 -5.6644415e-15) triclinic box = (-2.6756484 -1.5447857 -2.2927484) to (2.6756484 1.5447857 2.2927484) with tilt (-7.2674566e-15 -2.2656397e-05 -5.6644415e-15) triclinic box = (-2.6756484 -1.5447857 -2.2927484) to (2.6756484 1.5447857 2.2927484) with tilt (-7.269274e-15 -2.2656397e-05 -5.6644415e-15) triclinic box = (-2.6756484 -1.5447857 -2.2927484) to (2.6756484 1.5447857 2.2927484) with tilt (-7.269274e-15 -2.2662062e-05 -5.6644415e-15) triclinic box = (-2.6756484 -1.5447857 -2.2927484) to (2.6756484 1.5447857 2.2927484) with tilt (-7.269274e-15 -2.2662062e-05 -5.665858e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30564522 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011828194 estimated relative force accuracy = 3.5620255e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.0036601723 -3.2402842 -733.23457 -733.117 3129.291 -1.7507668e-09 0.18696621 -7.5472756e-09 -74.72273 -723.64626 -723.53022 3088.3701 -1.7278724e-09 0.1845213 -7.4485819e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6763173 -1.5447857 -2.2927484) to (2.6763173 1.5447857 2.2927484) with tilt (-7.269274e-15 -2.2662062e-05 -5.665858e-15) triclinic box = (-2.6763173 -1.5451719 -2.2927484) to (2.6763173 1.5451719 2.2927484) with tilt (-7.269274e-15 -2.2662062e-05 -5.665858e-15) triclinic box = (-2.6763173 -1.5451719 -2.2933216) to (2.6763173 1.5451719 2.2933216) with tilt (-7.269274e-15 -2.2662062e-05 -5.665858e-15) triclinic box = (-2.6763173 -1.5451719 -2.2933216) to (2.6763173 1.5451719 2.2933216) with tilt (-7.2710913e-15 -2.2662062e-05 -5.665858e-15) triclinic box = (-2.6763173 -1.5451719 -2.2933216) to (2.6763173 1.5451719 2.2933216) with tilt (-7.2710913e-15 -2.2667728e-05 -5.665858e-15) triclinic box = (-2.6763173 -1.5451719 -2.2933216) to (2.6763173 1.5451719 2.2933216) with tilt (-7.2710913e-15 -2.2667728e-05 -5.6672745e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563304 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011834584 estimated relative force accuracy = 3.56395e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.015214602 -3.2402688 -1674.8724 -1674.7527 1002.6203 -1.9017214e-09 0.17291657 -7.606816e-09 -74.722374 -1652.9705 -1652.8524 989.50935 -1.8768531e-09 0.17065539 -7.5073437e-09 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6769862 -1.5451719 -2.2933216) to (2.6769862 1.5451719 2.2933216) with tilt (-7.2710913e-15 -2.2667728e-05 -5.6672745e-15) triclinic box = (-2.6769862 -1.5455581 -2.2933216) to (2.6769862 1.5455581 2.2933216) with tilt (-7.2710913e-15 -2.2667728e-05 -5.6672745e-15) triclinic box = (-2.6769862 -1.5455581 -2.2938948) to (2.6769862 1.5455581 2.2938948) with tilt (-7.2710913e-15 -2.2667728e-05 -5.6672745e-15) triclinic box = (-2.6769862 -1.5455581 -2.2938948) to (2.6769862 1.5455581 2.2938948) with tilt (-7.2729086e-15 -2.2667728e-05 -5.6672745e-15) triclinic box = (-2.6769862 -1.5455581 -2.2938948) to (2.6769862 1.5455581 2.2938948) with tilt (-7.2729086e-15 -2.2673393e-05 -5.6672745e-15) triclinic box = (-2.6769862 -1.5455581 -2.2938948) to (2.6769862 1.5455581 2.2938948) with tilt (-7.2729086e-15 -2.2673393e-05 -5.6686909e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30562087 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011840981 estimated relative force accuracy = 3.5658762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.028220039 -3.2402637 -2617.3449 -2617.2306 -1122.9256 -1.8425999e-09 0.17101308 -8.1301589e-09 -74.722257 -2583.1186 -2583.0058 -1108.2414 -1.8185047e-09 0.16877679 -8.023843e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6776551 -1.5455581 -2.2938948) to (2.6776551 1.5455581 2.2938948) with tilt (-7.2729086e-15 -2.2673393e-05 -5.6686909e-15) triclinic box = (-2.6776551 -1.5459443 -2.2938948) to (2.6776551 1.5459443 2.2938948) with tilt (-7.2729086e-15 -2.2673393e-05 -5.6686909e-15) triclinic box = (-2.6776551 -1.5459443 -2.294468) to (2.6776551 1.5459443 2.294468) with tilt (-7.2729086e-15 -2.2673393e-05 -5.6686909e-15) triclinic box = (-2.6776551 -1.5459443 -2.294468) to (2.6776551 1.5459443 2.294468) with tilt (-7.2747259e-15 -2.2673393e-05 -5.6686909e-15) triclinic box = (-2.6776551 -1.5459443 -2.294468) to (2.6776551 1.5459443 2.294468) with tilt (-7.2747259e-15 -2.2679059e-05 -5.6686909e-15) triclinic box = (-2.6776551 -1.5459443 -2.294468) to (2.6776551 1.5459443 2.294468) with tilt (-7.2747259e-15 -2.2679059e-05 -5.6701074e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30560869 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011847383 estimated relative force accuracy = 3.5678043e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.041225361 -3.2402552 -3555.3569 -3555.2416 -3243.1837 -1.797667e-09 0.17654783 -8.0618721e-09 -74.72206 -3508.8644 -3508.7506 -3200.7735 -1.7741593e-09 0.17423916 -7.9564492e-09 Loop time of 6.32e-07 on 1 procs for 0 steps with 10 atoms 158.2% 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 | | 6.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6783241 -1.5459443 -2.294468) to (2.6783241 1.5459443 2.294468) with tilt (-7.2747259e-15 -2.2679059e-05 -5.6701074e-15) triclinic box = (-2.6783241 -1.5463305 -2.294468) to (2.6783241 1.5463305 2.294468) with tilt (-7.2747259e-15 -2.2679059e-05 -5.6701074e-15) triclinic box = (-2.6783241 -1.5463305 -2.2950412) to (2.6783241 1.5463305 2.2950412) with tilt (-7.2747259e-15 -2.2679059e-05 -5.6701074e-15) triclinic box = (-2.6783241 -1.5463305 -2.2950412) to (2.6783241 1.5463305 2.2950412) with tilt (-7.2765432e-15 -2.2679059e-05 -5.6701074e-15) triclinic box = (-2.6783241 -1.5463305 -2.2950412) to (2.6783241 1.5463305 2.2950412) with tilt (-7.2765432e-15 -2.2684724e-05 -5.6701074e-15) triclinic box = (-2.6783241 -1.5463305 -2.2950412) to (2.6783241 1.5463305 2.2950412) with tilt (-7.2765432e-15 -2.2684724e-05 -5.6715239e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30559652 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011853792 estimated relative force accuracy = 3.5697341e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.054230285 -3.2402386 -4487.9111 -4487.7863 -5357.2235 -1.8014472e-09 0.17570799 -8.2087751e-09 -74.721678 -4429.2239 -4429.1007 -5287.1685 -1.7778902e-09 0.1734103 -8.1014312e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.678993 -1.5463305 -2.2950412) to (2.678993 1.5463305 2.2950412) with tilt (-7.2765432e-15 -2.2684724e-05 -5.6715239e-15) triclinic box = (-2.678993 -1.5467167 -2.2950412) to (2.678993 1.5467167 2.2950412) with tilt (-7.2765432e-15 -2.2684724e-05 -5.6715239e-15) triclinic box = (-2.678993 -1.5467167 -2.2956144) to (2.678993 1.5467167 2.2956144) with tilt (-7.2765432e-15 -2.2684724e-05 -5.6715239e-15) triclinic box = (-2.678993 -1.5467167 -2.2956144) to (2.678993 1.5467167 2.2956144) with tilt (-7.2783606e-15 -2.2684724e-05 -5.6715239e-15) triclinic box = (-2.678993 -1.5467167 -2.2956144) to (2.678993 1.5467167 2.2956144) with tilt (-7.2783606e-15 -2.269039e-05 -5.6715239e-15) triclinic box = (-2.678993 -1.5467167 -2.2956144) to (2.678993 1.5467167 2.2956144) with tilt (-7.2783606e-15 -2.269039e-05 -5.6729403e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30558435 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011860206 estimated relative force accuracy = 3.5716658e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.067234593 -3.2402185 -5415.3016 -5415.1983 -7464.7752 -2.1888516e-09 0.17477175 -8.2345033e-09 -74.721214 -5344.4872 -5344.3852 -7367.1604 -2.1602286e-09 0.1724863 -8.1268229e-09 Loop time of 6.62e-07 on 1 procs for 0 steps with 10 atoms 151.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6796619 -1.5467167 -2.2956144) to (2.6796619 1.5467167 2.2956144) with tilt (-7.2783606e-15 -2.269039e-05 -5.6729403e-15) triclinic box = (-2.6796619 -1.5471029 -2.2956144) to (2.6796619 1.5471029 2.2956144) with tilt (-7.2783606e-15 -2.269039e-05 -5.6729403e-15) triclinic box = (-2.6796619 -1.5471029 -2.2961875) to (2.6796619 1.5471029 2.2961875) with tilt (-7.2783606e-15 -2.269039e-05 -5.6729403e-15) triclinic box = (-2.6796619 -1.5471029 -2.2961875) to (2.6796619 1.5471029 2.2961875) with tilt (-7.2801779e-15 -2.269039e-05 -5.6729403e-15) triclinic box = (-2.6796619 -1.5471029 -2.2961875) to (2.6796619 1.5471029 2.2961875) with tilt (-7.2801779e-15 -2.2696055e-05 -5.6729403e-15) triclinic box = (-2.6796619 -1.5471029 -2.2961875) to (2.6796619 1.5471029 2.2961875) with tilt (-7.2801779e-15 -2.2696055e-05 -5.6743568e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557218 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011866626 estimated relative force accuracy = 3.5735992e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.080238276 -3.2401963 -6338.6664 -6338.5929 -9567.5043 -2.2238672e-09 0.16825473 -8.4564458e-09 -74.720701 -6255.7774 -6255.7048 -9442.3926 -2.1947862e-09 0.16605451 -8.3458631e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6803308 -1.5471029 -2.2961875) to (2.6803308 1.5471029 2.2961875) with tilt (-7.2801779e-15 -2.2696055e-05 -5.6743568e-15) triclinic box = (-2.6803308 -1.5474891 -2.2961875) to (2.6803308 1.5474891 2.2961875) with tilt (-7.2801779e-15 -2.2696055e-05 -5.6743568e-15) triclinic box = (-2.6803308 -1.5474891 -2.2967607) to (2.6803308 1.5474891 2.2967607) with tilt (-7.2801779e-15 -2.2696055e-05 -5.6743568e-15) triclinic box = (-2.6803308 -1.5474891 -2.2967607) to (2.6803308 1.5474891 2.2967607) with tilt (-7.2819952e-15 -2.2696055e-05 -5.6743568e-15) triclinic box = (-2.6803308 -1.5474891 -2.2967607) to (2.6803308 1.5474891 2.2967607) with tilt (-7.2819952e-15 -2.2701721e-05 -5.6743568e-15) triclinic box = (-2.6803308 -1.5474891 -2.2967607) to (2.6803308 1.5474891 2.2967607) with tilt (-7.2819952e-15 -2.2701721e-05 -5.6757732e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556002 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011873052 estimated relative force accuracy = 3.5755344e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.093242452 -3.2401681 -7256.9652 -7256.8568 -11664.024 -2.2182712e-09 0.16404524 -8.7015062e-09 -74.720051 -7162.0678 -7161.9608 -11511.496 -2.1892635e-09 0.16190007 -8.5877189e-09 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6809997 -1.5474891 -2.2967607) to (2.6809997 1.5474891 2.2967607) with tilt (-7.2819952e-15 -2.2701721e-05 -5.6757732e-15) triclinic box = (-2.6809997 -1.5478753 -2.2967607) to (2.6809997 1.5478753 2.2967607) with tilt (-7.2819952e-15 -2.2701721e-05 -5.6757732e-15) triclinic box = (-2.6809997 -1.5478753 -2.2973339) to (2.6809997 1.5478753 2.2973339) with tilt (-7.2819952e-15 -2.2701721e-05 -5.6757732e-15) triclinic box = (-2.6809997 -1.5478753 -2.2973339) to (2.6809997 1.5478753 2.2973339) with tilt (-7.2838125e-15 -2.2701721e-05 -5.6757732e-15) triclinic box = (-2.6809997 -1.5478753 -2.2973339) to (2.6809997 1.5478753 2.2973339) with tilt (-7.2838125e-15 -2.2707386e-05 -5.6757732e-15) triclinic box = (-2.6809997 -1.5478753 -2.2973339) to (2.6809997 1.5478753 2.2973339) with tilt (-7.2838125e-15 -2.2707386e-05 -5.6771897e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30554785 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011879484 estimated relative force accuracy = 3.5774714e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.10624606 -3.2401322 -8169.7439 -8169.6569 -13754.377 -2.5584205e-09 0.1577576 -8.9060037e-09 -74.719223 -8062.9103 -8062.8245 -13574.515 -2.5249647e-09 0.15569465 -8.7895423e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7350 Ave neighs/atom = 735 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6816686 -1.5478753 -2.2973339) to (2.6816686 1.5478753 2.2973339) with tilt (-7.2838125e-15 -2.2707386e-05 -5.6771897e-15) triclinic box = (-2.6816686 -1.5482615 -2.2973339) to (2.6816686 1.5482615 2.2973339) with tilt (-7.2838125e-15 -2.2707386e-05 -5.6771897e-15) triclinic box = (-2.6816686 -1.5482615 -2.2979071) to (2.6816686 1.5482615 2.2979071) with tilt (-7.2838125e-15 -2.2707386e-05 -5.6771897e-15) triclinic box = (-2.6816686 -1.5482615 -2.2979071) to (2.6816686 1.5482615 2.2979071) with tilt (-7.2856298e-15 -2.2707386e-05 -5.6771897e-15) triclinic box = (-2.6816686 -1.5482615 -2.2979071) to (2.6816686 1.5482615 2.2979071) with tilt (-7.2856298e-15 -2.2713052e-05 -5.6771897e-15) triclinic box = (-2.6816686 -1.5482615 -2.2979071) to (2.6816686 1.5482615 2.2979071) with tilt (-7.2856298e-15 -2.2713052e-05 -5.6786062e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30120473 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016139252 estimated relative force accuracy = 4.8602878e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 540 0.11924792 -3.2400961 -9079.5559 -9079.4255 -15839.938 -2.2724065e-09 0.16345532 -8.6524065e-09 -74.718392 -8960.825 -8960.6963 -15632.804 -2.2426908e-09 0.16131786 -8.5392613e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6823375 -1.5482615 -2.2979071) to (2.6823375 1.5482615 2.2979071) with tilt (-7.2856298e-15 -2.2713052e-05 -5.6786062e-15) triclinic box = (-2.6823375 -1.5486477 -2.2979071) to (2.6823375 1.5486477 2.2979071) with tilt (-7.2856298e-15 -2.2713052e-05 -5.6786062e-15) triclinic box = (-2.6823375 -1.5486477 -2.2984803) to (2.6823375 1.5486477 2.2984803) with tilt (-7.2856298e-15 -2.2713052e-05 -5.6786062e-15) triclinic box = (-2.6823375 -1.5486477 -2.2984803) to (2.6823375 1.5486477 2.2984803) with tilt (-7.2874471e-15 -2.2713052e-05 -5.6786062e-15) triclinic box = (-2.6823375 -1.5486477 -2.2984803) to (2.6823375 1.5486477 2.2984803) with tilt (-7.2874471e-15 -2.2718717e-05 -5.6786062e-15) triclinic box = (-2.6823375 -1.5486477 -2.2984803) to (2.6823375 1.5486477 2.2984803) with tilt (-7.2874471e-15 -2.2718717e-05 -5.6800226e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30552353 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011892366 estimated relative force accuracy = 3.5813507e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.13225073 -3.2400552 -9982.6532 -9982.5551 -17918.358 -2.3805585e-09 0.16525712 -8.6642382e-09 -74.717449 -9852.1127 -9852.0159 -17684.044 -2.3494285e-09 0.16309609 -8.5509383e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6830064 -1.5486477 -2.2984803) to (2.6830064 1.5486477 2.2984803) with tilt (-7.2874471e-15 -2.2718717e-05 -5.6800226e-15) triclinic box = (-2.6830064 -1.5490339 -2.2984803) to (2.6830064 1.5490339 2.2984803) with tilt (-7.2874471e-15 -2.2718717e-05 -5.6800226e-15) triclinic box = (-2.6830064 -1.5490339 -2.2990535) to (2.6830064 1.5490339 2.2990535) with tilt (-7.2874471e-15 -2.2718717e-05 -5.6800226e-15) triclinic box = (-2.6830064 -1.5490339 -2.2990535) to (2.6830064 1.5490339 2.2990535) with tilt (-7.2892645e-15 -2.2718717e-05 -5.6800226e-15) triclinic box = (-2.6830064 -1.5490339 -2.2990535) to (2.6830064 1.5490339 2.2990535) with tilt (-7.2892645e-15 -2.2724383e-05 -5.6800226e-15) triclinic box = (-2.6830064 -1.5490339 -2.2990535) to (2.6830064 1.5490339 2.2990535) with tilt (-7.2892645e-15 -2.2724383e-05 -5.6814391e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30551137 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011898816 estimated relative force accuracy = 3.5832931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.14525424 -3.2400047 -10880.977 -10880.947 -19991.604 -2.0444054e-09 0.14017575 -8.1658366e-09 -74.716283 -10738.69 -10738.66 -19730.179 -2.0176712e-09 0.13834271 -8.0590542e-09 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6836754 -1.5490339 -2.2990535) to (2.6836754 1.5490339 2.2990535) with tilt (-7.2892645e-15 -2.2724383e-05 -5.6814391e-15) triclinic box = (-2.6836754 -1.5494201 -2.2990535) to (2.6836754 1.5494201 2.2990535) with tilt (-7.2892645e-15 -2.2724383e-05 -5.6814391e-15) triclinic box = (-2.6836754 -1.5494201 -2.2996267) to (2.6836754 1.5494201 2.2996267) with tilt (-7.2892645e-15 -2.2724383e-05 -5.6814391e-15) triclinic box = (-2.6836754 -1.5494201 -2.2996267) to (2.6836754 1.5494201 2.2996267) with tilt (-7.2910818e-15 -2.2724383e-05 -5.6814391e-15) triclinic box = (-2.6836754 -1.5494201 -2.2996267) to (2.6836754 1.5494201 2.2996267) with tilt (-7.2910818e-15 -2.2730048e-05 -5.6814391e-15) triclinic box = (-2.6836754 -1.5494201 -2.2996267) to (2.6836754 1.5494201 2.2996267) with tilt (-7.2910818e-15 -2.2730048e-05 -5.6828556e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30549921 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011905272 estimated relative force accuracy = 3.5852372e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.15825564 -3.2399534 -11775.143 -11775.067 -22058.984 -2.1838579e-09 0.15865054 -8.4037705e-09 -74.715101 -11621.163 -11621.087 -21770.525 -2.1553001e-09 0.1565759 -8.2938767e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6843443 -1.5494201 -2.2996267) to (2.6843443 1.5494201 2.2996267) with tilt (-7.2910818e-15 -2.2730048e-05 -5.6828556e-15) triclinic box = (-2.6843443 -1.5498063 -2.2996267) to (2.6843443 1.5498063 2.2996267) with tilt (-7.2910818e-15 -2.2730048e-05 -5.6828556e-15) triclinic box = (-2.6843443 -1.5498063 -2.3001999) to (2.6843443 1.5498063 2.3001999) with tilt (-7.2910818e-15 -2.2730048e-05 -5.6828556e-15) triclinic box = (-2.6843443 -1.5498063 -2.3001999) to (2.6843443 1.5498063 2.3001999) with tilt (-7.2928991e-15 -2.2730048e-05 -5.6828556e-15) triclinic box = (-2.6843443 -1.5498063 -2.3001999) to (2.6843443 1.5498063 2.3001999) with tilt (-7.2928991e-15 -2.2735714e-05 -5.6828556e-15) triclinic box = (-2.6843443 -1.5498063 -2.3001999) to (2.6843443 1.5498063 2.3001999) with tilt (-7.2928991e-15 -2.2735714e-05 -5.684272e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30548706 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011911733 estimated relative force accuracy = 3.5871831e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.17125702 -3.2398976 -12664.944 -12664.869 -24120.512 -2.1260492e-09 0.15836407 -8.4389879e-09 -74.713814 -12499.328 -12499.254 -23805.095 -2.0982475e-09 0.15629318 -8.3286335e-09 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6850132 -1.5498063 -2.3001999) to (2.6850132 1.5498063 2.3001999) with tilt (-7.2928991e-15 -2.2735714e-05 -5.684272e-15) triclinic box = (-2.6850132 -1.5501925 -2.3001999) to (2.6850132 1.5501925 2.3001999) with tilt (-7.2928991e-15 -2.2735714e-05 -5.684272e-15) triclinic box = (-2.6850132 -1.5501925 -2.300773) to (2.6850132 1.5501925 2.300773) with tilt (-7.2928991e-15 -2.2735714e-05 -5.684272e-15) triclinic box = (-2.6850132 -1.5501925 -2.300773) to (2.6850132 1.5501925 2.300773) with tilt (-7.2947164e-15 -2.2735714e-05 -5.684272e-15) triclinic box = (-2.6850132 -1.5501925 -2.300773) to (2.6850132 1.5501925 2.300773) with tilt (-7.2947164e-15 -2.2741379e-05 -5.684272e-15) triclinic box = (-2.6850132 -1.5501925 -2.300773) to (2.6850132 1.5501925 2.300773) with tilt (-7.2947164e-15 -2.2741379e-05 -5.6856885e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30114933 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001618599 estimated relative force accuracy = 4.8743629e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 540 0.18425757 -3.2398373 -13550.812 -13550.7 -26177.931 -1.9771487e-09 0.15882923 -8.2241669e-09 -74.712423 -13373.611 -13373.501 -25835.61 -1.9512941e-09 0.15675227 -8.1166217e-09 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6856821 -1.5501925 -2.300773) to (2.6856821 1.5501925 2.300773) with tilt (-7.2947164e-15 -2.2741379e-05 -5.6856885e-15) triclinic box = (-2.6856821 -1.5505787 -2.300773) to (2.6856821 1.5505787 2.300773) with tilt (-7.2947164e-15 -2.2741379e-05 -5.6856885e-15) triclinic box = (-2.6856821 -1.5505787 -2.3013462) to (2.6856821 1.5505787 2.3013462) with tilt (-7.2947164e-15 -2.2741379e-05 -5.6856885e-15) triclinic box = (-2.6856821 -1.5505787 -2.3013462) to (2.6856821 1.5505787 2.3013462) with tilt (-7.2965337e-15 -2.2741379e-05 -5.6856885e-15) triclinic box = (-2.6856821 -1.5505787 -2.3013462) to (2.6856821 1.5505787 2.3013462) with tilt (-7.2965337e-15 -2.2747045e-05 -5.6856885e-15) triclinic box = (-2.6856821 -1.5505787 -2.3013462) to (2.6856821 1.5505787 2.3013462) with tilt (-7.2965337e-15 -2.2747045e-05 -5.687105e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30546275 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011924674 estimated relative force accuracy = 3.5910803e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.19725975 -3.2397688 -14429.364 -14429.285 -28227.511 -2.1190493e-09 0.14380809 -8.4059928e-09 -74.710843 -14240.675 -14240.597 -27858.387 -2.0913391e-09 0.14192755 -8.2960699e-09 Loop time of 6.31e-07 on 1 procs for 0 steps with 10 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.686351 -1.5505787 -2.3013462) to (2.686351 1.5505787 2.3013462) with tilt (-7.2965337e-15 -2.2747045e-05 -5.687105e-15) triclinic box = (-2.686351 -1.5509649 -2.3013462) to (2.686351 1.5509649 2.3013462) with tilt (-7.2965337e-15 -2.2747045e-05 -5.687105e-15) triclinic box = (-2.686351 -1.5509649 -2.3019194) to (2.686351 1.5509649 2.3019194) with tilt (-7.2965337e-15 -2.2747045e-05 -5.687105e-15) triclinic box = (-2.686351 -1.5509649 -2.3019194) to (2.686351 1.5509649 2.3019194) with tilt (-7.2983511e-15 -2.2747045e-05 -5.687105e-15) triclinic box = (-2.686351 -1.5509649 -2.3019194) to (2.686351 1.5509649 2.3019194) with tilt (-7.2983511e-15 -2.275271e-05 -5.687105e-15) triclinic box = (-2.686351 -1.5509649 -2.3019194) to (2.686351 1.5509649 2.3019194) with tilt (-7.2983511e-15 -2.275271e-05 -5.6885214e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3054506 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011931154 estimated relative force accuracy = 3.5930316e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.21026015 -3.2397005 -15305.095 -15305.037 -30272.163 -2.0800197e-09 0.13847476 -8.0611958e-09 -74.709268 -15104.954 -15104.897 -29876.302 -2.0528199e-09 0.13666397 -7.9557817e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6870199 -1.5509649 -2.3019194) to (2.6870199 1.5509649 2.3019194) with tilt (-7.2983511e-15 -2.275271e-05 -5.6885214e-15) triclinic box = (-2.6870199 -1.5513511 -2.3019194) to (2.6870199 1.5513511 2.3019194) with tilt (-7.2983511e-15 -2.275271e-05 -5.6885214e-15) triclinic box = (-2.6870199 -1.5513511 -2.3024926) to (2.6870199 1.5513511 2.3024926) with tilt (-7.2983511e-15 -2.275271e-05 -5.6885214e-15) triclinic box = (-2.6870199 -1.5513511 -2.3024926) to (2.6870199 1.5513511 2.3024926) with tilt (-7.3001684e-15 -2.275271e-05 -5.6885214e-15) triclinic box = (-2.6870199 -1.5513511 -2.3024926) to (2.6870199 1.5513511 2.3024926) with tilt (-7.3001684e-15 -2.2758376e-05 -5.6885214e-15) triclinic box = (-2.6870199 -1.5513511 -2.3024926) to (2.6870199 1.5513511 2.3024926) with tilt (-7.3001684e-15 -2.2758376e-05 -5.6899379e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3011161 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016214123 estimated relative force accuracy = 4.882835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 540 0.2232584 -3.2396266 -16176.969 -16176.89 -32312.182 -2.1959254e-09 0.1553082 -8.0291695e-09 -74.707565 -15965.428 -15965.349 -31889.645 -2.1672098e-09 0.15327728 -7.9241742e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6876888 -1.5513511 -2.3024926) to (2.6876888 1.5513511 2.3024926) with tilt (-7.3001684e-15 -2.2758376e-05 -5.6899379e-15) triclinic box = (-2.6876888 -1.5517373 -2.3024926) to (2.6876888 1.5517373 2.3024926) with tilt (-7.3001684e-15 -2.2758376e-05 -5.6899379e-15) triclinic box = (-2.6876888 -1.5517373 -2.3030658) to (2.6876888 1.5517373 2.3030658) with tilt (-7.3001684e-15 -2.2758376e-05 -5.6899379e-15) triclinic box = (-2.6876888 -1.5517373 -2.3030658) to (2.6876888 1.5517373 2.3030658) with tilt (-7.3019857e-15 -2.2758376e-05 -5.6899379e-15) triclinic box = (-2.6876888 -1.5517373 -2.3030658) to (2.6876888 1.5517373 2.3030658) with tilt (-7.3019857e-15 -2.2764041e-05 -5.6899379e-15) triclinic box = (-2.6876888 -1.5517373 -2.3030658) to (2.6876888 1.5517373 2.3030658) with tilt (-7.3019857e-15 -2.2764041e-05 -5.6913544e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3054263 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011944131 estimated relative force accuracy = 3.5969394e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.23625962 -3.2395308 -17034.161 -17034.102 -34344.618 -2.1794935e-09 0.15025001 -8.1359852e-09 -74.705356 -16811.41 -16811.351 -33895.503 -2.1509929e-09 0.14828523 -8.0295931e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 302.6% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6883577 -1.5517373 -2.3030658) to (2.6883577 1.5517373 2.3030658) with tilt (-7.3019857e-15 -2.2764041e-05 -5.6913544e-15) triclinic box = (-2.6883577 -1.5521235 -2.3030658) to (2.6883577 1.5521235 2.3030658) with tilt (-7.3019857e-15 -2.2764041e-05 -5.6913544e-15) triclinic box = (-2.6883577 -1.5521235 -2.303639) to (2.6883577 1.5521235 2.303639) with tilt (-7.3019857e-15 -2.2764041e-05 -5.6913544e-15) triclinic box = (-2.6883577 -1.5521235 -2.303639) to (2.6883577 1.5521235 2.303639) with tilt (-7.303803e-15 -2.2764041e-05 -5.6913544e-15) triclinic box = (-2.6883577 -1.5521235 -2.303639) to (2.6883577 1.5521235 2.303639) with tilt (-7.303803e-15 -2.2769707e-05 -5.6913544e-15) triclinic box = (-2.6883577 -1.5521235 -2.303639) to (2.6883577 1.5521235 2.303639) with tilt (-7.303803e-15 -2.2769707e-05 -5.6927708e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30109394 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016232916 estimated relative force accuracy = 4.8884943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 540 0.24925937 -3.2394476 -17897.164 -17897.076 -36372.923 -1.9359096e-09 0.14562398 -7.9553365e-09 -74.703437 -17663.128 -17663.041 -35897.284 -1.9105942e-09 0.14371969 -7.8513067e-09 Loop time of 7.62e-07 on 1 procs for 0 steps with 10 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6890267 -1.5521235 -2.303639) to (2.6890267 1.5521235 2.303639) with tilt (-7.303803e-15 -2.2769707e-05 -5.6927708e-15) triclinic box = (-2.6890267 -1.5525097 -2.303639) to (2.6890267 1.5525097 2.303639) with tilt (-7.303803e-15 -2.2769707e-05 -5.6927708e-15) triclinic box = (-2.6890267 -1.5525097 -2.3042122) to (2.6890267 1.5525097 2.3042122) with tilt (-7.303803e-15 -2.2769707e-05 -5.6927708e-15) triclinic box = (-2.6890267 -1.5525097 -2.3042122) to (2.6890267 1.5525097 2.3042122) with tilt (-7.3056203e-15 -2.2769707e-05 -5.6927708e-15) triclinic box = (-2.6890267 -1.5525097 -2.3042122) to (2.6890267 1.5525097 2.3042122) with tilt (-7.3056203e-15 -2.2775372e-05 -5.6927708e-15) triclinic box = (-2.6890267 -1.5525097 -2.3042122) to (2.6890267 1.5525097 2.3042122) with tilt (-7.3056203e-15 -2.2775372e-05 -5.6941873e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30540201 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011957131 estimated relative force accuracy = 3.6008544e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 540 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 540 0.26225786 -3.2393615 -18753.226 -18753.131 -38394.773 -2.0237133e-09 0.15683108 -8.0766195e-09 -74.701451 -18507.995 -18507.901 -37892.695 -1.9972498e-09 0.15478025 -7.9710037e-09 Loop time of 6.52e-07 on 1 procs for 0 steps with 10 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7302 ave 7302 max 7302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7302 Ave neighs/atom = 730.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 547.06454168080654199 found at scale 1 at step number 0 Changing box ... triclinic box = (-2.6756484 -1.5525097 -2.3042122) to (2.6756484 1.5525097 2.3042122) with tilt (-7.3056203e-15 -2.2775372e-05 -5.6941873e-15) triclinic box = (-2.6756484 -1.5447857 -2.3042122) to (2.6756484 1.5447857 2.3042122) with tilt (-7.3056203e-15 -2.2775372e-05 -5.6941873e-15) triclinic box = (-2.6756484 -1.5447857 -2.2927484) to (2.6756484 1.5447857 2.2927484) with tilt (-7.3056203e-15 -2.2775372e-05 -5.6941873e-15) triclinic box = (-2.6756484 -1.5447857 -2.2927484) to (2.6756484 1.5447857 2.2927484) with tilt (-7.269274e-15 -2.2775372e-05 -5.6941873e-15) triclinic box = (-2.6756484 -1.5447857 -2.2927484) to (2.6756484 1.5447857 2.2927484) with tilt (-7.269274e-15 -2.2662062e-05 -5.6941873e-15) triclinic box = (-2.6756484 -1.5447857 -2.2927484) to (2.6756484 1.5447857 2.2927484) with tilt (-7.269274e-15 -2.2662062e-05 -5.665858e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30564522 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011828194 estimated relative force accuracy = 3.5620255e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 540 Per MPI rank memory allocation (min/avg/max) = 8.062 | 8.062 | 8.062 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 540 0 -3.2402842 -733.23457 -733.117 3129.291 -2.1760845e-09 0.1869662 -8.8333729e-09 -74.72273 -723.64626 -723.53022 3088.3701 -2.1476284e-09 0.1845213 -8.7178613e-09 546 0 -3.2402867 -697.96701 -697.88832 1107.3973 -1.5712661e-09 0.1386511 -7.7536275e-09 -74.722786 -688.83989 -688.76222 1092.9161 -1.5507191e-09 0.136838 -7.6522354e-09 Loop time of 0.0130401 on 1 procs for 6 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.7227303432032 -74.7227862136678 -74.7227862136678 Force two-norm initial, final = 3.5948413 1.6167808 Force max component initial, final = 3.4121489 1.2056036 Final line search alpha, max atom move = 4.050098e-08 4.8828125e-08 Iterations, force evaluations = 6 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0044636 | 0.0044636 | 0.0044636 | 0.0 | 34.23 Bond | 1.0684e-05 | 1.0684e-05 | 1.0684e-05 | 0.0 | 0.08 Kspace | 0.0028124 | 0.0028124 | 0.0028124 | 0.0 | 21.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052626 | 0.00052626 | 0.00052626 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.991e-06 | 4.991e-06 | 4.991e-06 | 0.0 | 0.04 Other | | 0.005222 | | | 40.05 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 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) = 0.3056409 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011831412 estimated relative force accuracy = 3.5629947e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 546 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) = 6.937 | 6.937 | 6.937 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 546 0.018476921 -3.2402867 -697.96788 -697.88919 1105.0854 -1.4576083e-09 0.13833885 -7.9129152e-09 -74.722786 -688.84075 -688.76307 1090.6345 -1.4385476e-09 0.13652983 -7.8094401e-09 560 0.0042432071 -3.2402886 -590.23761 -590.10168 2814.5792 1.2662715e-10 0.18007303 -4.3172804e-09 -74.722831 -582.51923 -582.38508 2777.7737 1.2497128e-10 0.17771826 -4.2608245e-09 Loop time of 0.00455776 on 1 procs for 14 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7227862257404 -74.7228295852967 -74.7228306018788 Force two-norm initial, final = 0.96348564 0.22185047 Force max component initial, final = 0.42608792 0.097850681 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024849 | 0.0024849 | 0.0024849 | 0.0 | 54.52 Bond | 6.654e-06 | 6.654e-06 | 6.654e-06 | 0.0 | 0.15 Kspace | 0.0016717 | 0.0016717 | 0.0016717 | 0.0 | 36.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032764 | 0.00032764 | 0.00032764 | 0.0 | 7.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.69e-05 | | | 1.47 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 14 =========================== Changing box ... triclinic box = (-2.6619807 -1.5446178 -2.2934954) to (2.6619807 1.5446178 2.2934954) with tilt (-9.8110632e-15 -2.2511577e-05 -8.2575605e-15) triclinic box = (-2.6619807 -1.5368947 -2.2934954) to (2.6619807 1.5368947 2.2934954) with tilt (-9.8110632e-15 -2.2511577e-05 -8.2575605e-15) triclinic box = (-2.6619807 -1.5368947 -2.2820279) to (2.6619807 1.5368947 2.2820279) with tilt (-9.8110632e-15 -2.2511577e-05 -8.2575605e-15) triclinic box = (-2.6619807 -1.5368947 -2.2820279) to (2.6619807 1.5368947 2.2820279) with tilt (-9.7620079e-15 -2.2511577e-05 -8.2575605e-15) triclinic box = (-2.6619807 -1.5368947 -2.2820279) to (2.6619807 1.5368947 2.2820279) with tilt (-9.7620079e-15 -2.2399019e-05 -8.2575605e-15) triclinic box = (-2.6619807 -1.5368947 -2.2820279) to (2.6619807 1.5368947 2.2820279) with tilt (-9.7620079e-15 -2.2399019e-05 -8.2162727e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30588479 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001170479 estimated relative force accuracy = 3.5248627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.25792529 -3.2393389 19413.184 19413.324 46712.829 -2.0911098e-10 0.20758998 -5.118439e-09 -74.700929 19159.323 19159.461 46101.978 -2.0637649e-10 0.20487538 -5.0515065e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7482 Ave neighs/atom = 748.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6626495 -1.5368947 -2.2820279) to (2.6626495 1.5368947 2.2820279) with tilt (-9.7620079e-15 -2.2399019e-05 -8.2162727e-15) triclinic box = (-2.6626495 -1.5372808 -2.2820279) to (2.6626495 1.5372808 2.2820279) with tilt (-9.7620079e-15 -2.2399019e-05 -8.2162727e-15) triclinic box = (-2.6626495 -1.5372808 -2.2826012) to (2.6626495 1.5372808 2.2826012) with tilt (-9.7620079e-15 -2.2399019e-05 -8.2162727e-15) triclinic box = (-2.6626495 -1.5372808 -2.2826012) to (2.6626495 1.5372808 2.2826012) with tilt (-9.7644607e-15 -2.2399019e-05 -8.2162727e-15) triclinic box = (-2.6626495 -1.5372808 -2.2826012) to (2.6626495 1.5372808 2.2826012) with tilt (-9.7644607e-15 -2.2404647e-05 -8.2162727e-15) triclinic box = (-2.6626495 -1.5372808 -2.2826012) to (2.6626495 1.5372808 2.2826012) with tilt (-9.7644607e-15 -2.2404647e-05 -8.2183371e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30587258 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011711064 estimated relative force accuracy = 3.5267522e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.2449121 -3.239439 18360.772 18360.949 44457.317 -2.4284724e-10 0.20805631 -4.82166e-09 -74.703239 18120.673 18120.848 43875.96 -2.3967159e-10 0.20533561 -4.7586084e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6633184 -1.5372808 -2.2826012) to (2.6633184 1.5372808 2.2826012) with tilt (-9.7644607e-15 -2.2404647e-05 -8.2183371e-15) triclinic box = (-2.6633184 -1.537667 -2.2826012) to (2.6633184 1.537667 2.2826012) with tilt (-9.7644607e-15 -2.2404647e-05 -8.2183371e-15) triclinic box = (-2.6633184 -1.537667 -2.2831746) to (2.6633184 1.537667 2.2831746) with tilt (-9.7644607e-15 -2.2404647e-05 -8.2183371e-15) triclinic box = (-2.6633184 -1.537667 -2.2831746) to (2.6633184 1.537667 2.2831746) with tilt (-9.7669134e-15 -2.2404647e-05 -8.2183371e-15) triclinic box = (-2.6633184 -1.537667 -2.2831746) to (2.6633184 1.537667 2.2831746) with tilt (-9.7669134e-15 -2.2410275e-05 -8.2183371e-15) triclinic box = (-2.6633184 -1.537667 -2.2831746) to (2.6633184 1.537667 2.2831746) with tilt (-9.7669134e-15 -2.2410275e-05 -8.2204015e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30586037 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011717345 estimated relative force accuracy = 3.5286435e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.23189967 -3.2395277 17315.053 17315.234 42208.492 -7.7282785e-11 0.20133095 -4.8136287e-09 -74.705284 17088.629 17088.807 41656.543 -7.6272179e-11 0.1986982 -4.7506821e-09 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6639872 -1.537667 -2.2831746) to (2.6639872 1.537667 2.2831746) with tilt (-9.7669134e-15 -2.2410275e-05 -8.2204015e-15) triclinic box = (-2.6639872 -1.5380532 -2.2831746) to (2.6639872 1.5380532 2.2831746) with tilt (-9.7669134e-15 -2.2410275e-05 -8.2204015e-15) triclinic box = (-2.6639872 -1.5380532 -2.283748) to (2.6639872 1.5380532 2.283748) with tilt (-9.7669134e-15 -2.2410275e-05 -8.2204015e-15) triclinic box = (-2.6639872 -1.5380532 -2.283748) to (2.6639872 1.5380532 2.283748) with tilt (-9.7693662e-15 -2.2410275e-05 -8.2204015e-15) triclinic box = (-2.6639872 -1.5380532 -2.283748) to (2.6639872 1.5380532 2.283748) with tilt (-9.7693662e-15 -2.2415903e-05 -8.2204015e-15) triclinic box = (-2.6639872 -1.5380532 -2.283748) to (2.6639872 1.5380532 2.283748) with tilt (-9.7693662e-15 -2.2415903e-05 -8.2224659e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584817 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011723631 estimated relative force accuracy = 3.5305367e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.21888736 -3.2396148 16274.13 16274.293 39966.522 2.0785527e-10 0.20253876 -4.2271843e-09 -74.707292 16061.317 16061.478 39443.89 2.051372e-10 0.19989022 -4.1719066e-09 Loop time of 7.62e-07 on 1 procs for 0 steps with 10 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.664656 -1.5380532 -2.283748) to (2.664656 1.5380532 2.283748) with tilt (-9.7693662e-15 -2.2415903e-05 -8.2224659e-15) triclinic box = (-2.664656 -1.5384393 -2.283748) to (2.664656 1.5384393 2.283748) with tilt (-9.7693662e-15 -2.2415903e-05 -8.2224659e-15) triclinic box = (-2.664656 -1.5384393 -2.2843214) to (2.664656 1.5384393 2.2843214) with tilt (-9.7693662e-15 -2.2415903e-05 -8.2224659e-15) triclinic box = (-2.664656 -1.5384393 -2.2843214) to (2.664656 1.5384393 2.2843214) with tilt (-9.771819e-15 -2.2415903e-05 -8.2224659e-15) triclinic box = (-2.664656 -1.5384393 -2.2843214) to (2.664656 1.5384393 2.2843214) with tilt (-9.771819e-15 -2.2421531e-05 -8.2224659e-15) triclinic box = (-2.664656 -1.5384393 -2.2843214) to (2.664656 1.5384393 2.2843214) with tilt (-9.771819e-15 -2.2421531e-05 -8.2245303e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30583596 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011729923 estimated relative force accuracy = 3.5324316e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.20587504 -3.2397014 15237.833 15237.972 37729.738 2.1479583e-11 0.20561745 -4.7021388e-09 -74.709289 15038.572 15038.709 37236.356 2.1198701e-11 0.20292865 -4.6406502e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6653249 -1.5384393 -2.2843214) to (2.6653249 1.5384393 2.2843214) with tilt (-9.771819e-15 -2.2421531e-05 -8.2245303e-15) triclinic box = (-2.6653249 -1.5388255 -2.2843214) to (2.6653249 1.5388255 2.2843214) with tilt (-9.771819e-15 -2.2421531e-05 -8.2245303e-15) triclinic box = (-2.6653249 -1.5388255 -2.2848947) to (2.6653249 1.5388255 2.2848947) with tilt (-9.771819e-15 -2.2421531e-05 -8.2245303e-15) triclinic box = (-2.6653249 -1.5388255 -2.2848947) to (2.6653249 1.5388255 2.2848947) with tilt (-9.7742717e-15 -2.2421531e-05 -8.2245303e-15) triclinic box = (-2.6653249 -1.5388255 -2.2848947) to (2.6653249 1.5388255 2.2848947) with tilt (-9.7742717e-15 -2.2427158e-05 -8.2245303e-15) triclinic box = (-2.6653249 -1.5388255 -2.2848947) to (2.6653249 1.5388255 2.2848947) with tilt (-9.7742717e-15 -2.2427158e-05 -8.2265947e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30147037 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001591684 estimated relative force accuracy = 4.7933092e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 560 0.19286439 -3.239717 14235.097 14235.237 35511.492 -2.9525363e-10 0.20434759 -5.2756866e-09 -74.709648 14048.949 14049.087 35047.118 -2.9139268e-10 0.20167539 -5.2066978e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 10 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6659937 -1.5388255 -2.2848947) to (2.6659937 1.5388255 2.2848947) with tilt (-9.7742717e-15 -2.2427158e-05 -8.2265947e-15) triclinic box = (-2.6659937 -1.5392116 -2.2848947) to (2.6659937 1.5392116 2.2848947) with tilt (-9.7742717e-15 -2.2427158e-05 -8.2265947e-15) triclinic box = (-2.6659937 -1.5392116 -2.2854681) to (2.6659937 1.5392116 2.2854681) with tilt (-9.7742717e-15 -2.2427158e-05 -8.2265947e-15) triclinic box = (-2.6659937 -1.5392116 -2.2854681) to (2.6659937 1.5392116 2.2854681) with tilt (-9.7767245e-15 -2.2427158e-05 -8.2265947e-15) triclinic box = (-2.6659937 -1.5392116 -2.2854681) to (2.6659937 1.5392116 2.2854681) with tilt (-9.7767245e-15 -2.2432786e-05 -8.2265947e-15) triclinic box = (-2.6659937 -1.5392116 -2.2854681) to (2.6659937 1.5392116 2.2854681) with tilt (-9.7767245e-15 -2.2432786e-05 -8.228659e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581155 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011742526 estimated relative force accuracy = 3.5362268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.17985221 -3.2397863 13211.413 13211.591 33288.964 8.6861227e-12 0.20764254 -4.758201e-09 -74.711247 13038.651 13038.826 32853.653 8.5725366e-12 0.20492725 -4.6959793e-09 Loop time of 7.62e-07 on 1 procs for 0 steps with 10 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6666626 -1.5392116 -2.2854681) to (2.6666626 1.5392116 2.2854681) with tilt (-9.7767245e-15 -2.2432786e-05 -8.228659e-15) triclinic box = (-2.6666626 -1.5395978 -2.2854681) to (2.6666626 1.5395978 2.2854681) with tilt (-9.7767245e-15 -2.2432786e-05 -8.228659e-15) triclinic box = (-2.6666626 -1.5395978 -2.2860415) to (2.6666626 1.5395978 2.2860415) with tilt (-9.7767245e-15 -2.2432786e-05 -8.228659e-15) triclinic box = (-2.6666626 -1.5395978 -2.2860415) to (2.6666626 1.5395978 2.2860415) with tilt (-9.7791773e-15 -2.2432786e-05 -8.228659e-15) triclinic box = (-2.6666626 -1.5395978 -2.2860415) to (2.6666626 1.5395978 2.2860415) with tilt (-9.7791773e-15 -2.2438414e-05 -8.228659e-15) triclinic box = (-2.6666626 -1.5395978 -2.2860415) to (2.6666626 1.5395978 2.2860415) with tilt (-9.7791773e-15 -2.2438414e-05 -8.2307234e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579935 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011748836 estimated relative force accuracy = 3.5381271e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.16684126 -3.2398564 12191.429 12191.559 31072.179 -2.3764307e-10 0.19401388 -5.3351073e-09 -74.712863 12032.005 12032.133 30665.857 -2.3453548e-10 0.19147681 -5.2653415e-09 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6673314 -1.5395978 -2.2860415) to (2.6673314 1.5395978 2.2860415) with tilt (-9.7791773e-15 -2.2438414e-05 -8.2307234e-15) triclinic box = (-2.6673314 -1.5399839 -2.2860415) to (2.6673314 1.5399839 2.2860415) with tilt (-9.7791773e-15 -2.2438414e-05 -8.2307234e-15) triclinic box = (-2.6673314 -1.5399839 -2.2866149) to (2.6673314 1.5399839 2.2866149) with tilt (-9.7791773e-15 -2.2438414e-05 -8.2307234e-15) triclinic box = (-2.6673314 -1.5399839 -2.2866149) to (2.6673314 1.5399839 2.2866149) with tilt (-9.78163e-15 -2.2438414e-05 -8.2307234e-15) triclinic box = (-2.6673314 -1.5399839 -2.2866149) to (2.6673314 1.5399839 2.2866149) with tilt (-9.78163e-15 -2.2444042e-05 -8.2307234e-15) triclinic box = (-2.6673314 -1.5399839 -2.2866149) to (2.6673314 1.5399839 2.2866149) with tilt (-9.78163e-15 -2.2444042e-05 -8.2327878e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578715 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011755152 estimated relative force accuracy = 3.5400292e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.15383104 -3.2399203 11177.127 11177.245 28860.892 2.6330818e-11 0.19916152 -5.1185228e-09 -74.714338 11030.967 11031.083 28483.486 2.5986497e-11 0.19655714 -5.0515892e-09 Loop time of 6.32e-07 on 1 procs for 0 steps with 10 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 | | 6.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6680002 -1.5399839 -2.2866149) to (2.6680002 1.5399839 2.2866149) with tilt (-9.78163e-15 -2.2444042e-05 -8.2327878e-15) triclinic box = (-2.6680002 -1.5403701 -2.2866149) to (2.6680002 1.5403701 2.2866149) with tilt (-9.78163e-15 -2.2444042e-05 -8.2327878e-15) triclinic box = (-2.6680002 -1.5403701 -2.2871882) to (2.6680002 1.5403701 2.2871882) with tilt (-9.78163e-15 -2.2444042e-05 -8.2327878e-15) triclinic box = (-2.6680002 -1.5403701 -2.2871882) to (2.6680002 1.5403701 2.2871882) with tilt (-9.7840828e-15 -2.2444042e-05 -8.2327878e-15) triclinic box = (-2.6680002 -1.5403701 -2.2871882) to (2.6680002 1.5403701 2.2871882) with tilt (-9.7840828e-15 -2.244967e-05 -8.2327878e-15) triclinic box = (-2.6680002 -1.5403701 -2.2871882) to (2.6680002 1.5403701 2.2871882) with tilt (-9.7840828e-15 -2.244967e-05 -8.2348522e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30577496 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011761475 estimated relative force accuracy = 3.5419331e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.14082023 -3.2399762 10168.129 10168.245 26656.533 -3.4973756e-10 0.18751522 -5.0248827e-09 -74.715627 10035.163 10035.277 26307.953 -3.4516414e-10 0.18506313 -4.9591736e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6686691 -1.5403701 -2.2871882) to (2.6686691 1.5403701 2.2871882) with tilt (-9.7840828e-15 -2.244967e-05 -8.2348522e-15) triclinic box = (-2.6686691 -1.5407562 -2.2871882) to (2.6686691 1.5407562 2.2871882) with tilt (-9.7840828e-15 -2.244967e-05 -8.2348522e-15) triclinic box = (-2.6686691 -1.5407562 -2.2877616) to (2.6686691 1.5407562 2.2877616) with tilt (-9.7840828e-15 -2.244967e-05 -8.2348522e-15) triclinic box = (-2.6686691 -1.5407562 -2.2877616) to (2.6686691 1.5407562 2.2877616) with tilt (-9.7865356e-15 -2.244967e-05 -8.2348522e-15) triclinic box = (-2.6686691 -1.5407562 -2.2877616) to (2.6686691 1.5407562 2.2877616) with tilt (-9.7865356e-15 -2.2455298e-05 -8.2348522e-15) triclinic box = (-2.6686691 -1.5407562 -2.2877616) to (2.6686691 1.5407562 2.2877616) with tilt (-9.7865356e-15 -2.2455298e-05 -8.2369166e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30576276 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011767803 estimated relative force accuracy = 3.5438388e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.1278103 -3.2400283 9164.5726 9164.7159 24458.486 -2.6064469e-10 0.19031161 -5.2152127e-09 -74.716828 9044.7299 9044.8713 24138.649 -2.5723631e-10 0.18782295 -5.1470147e-09 Loop time of 6.52e-07 on 1 procs for 0 steps with 10 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6693379 -1.5407562 -2.2877616) to (2.6693379 1.5407562 2.2877616) with tilt (-9.7865356e-15 -2.2455298e-05 -8.2369166e-15) triclinic box = (-2.6693379 -1.5411424 -2.2877616) to (2.6693379 1.5411424 2.2877616) with tilt (-9.7865356e-15 -2.2455298e-05 -8.2369166e-15) triclinic box = (-2.6693379 -1.5411424 -2.288335) to (2.6693379 1.5411424 2.288335) with tilt (-9.7865356e-15 -2.2455298e-05 -8.2369166e-15) triclinic box = (-2.6693379 -1.5411424 -2.288335) to (2.6693379 1.5411424 2.288335) with tilt (-9.7889883e-15 -2.2455298e-05 -8.2369166e-15) triclinic box = (-2.6693379 -1.5411424 -2.288335) to (2.6693379 1.5411424 2.288335) with tilt (-9.7889883e-15 -2.2460926e-05 -8.2369166e-15) triclinic box = (-2.6693379 -1.5411424 -2.288335) to (2.6693379 1.5411424 2.288335) with tilt (-9.7889883e-15 -2.2460926e-05 -8.238981e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575057 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011774137 estimated relative force accuracy = 3.5457463e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.11480181 -3.2400801 8165.3813 8165.5011 22266.431 -4.3551754e-10 0.18565906 -4.8910631e-09 -74.718022 8058.6048 8058.723 21975.259 -4.2982239e-10 0.18323125 -4.827104e-09 Loop time of 6.32e-07 on 1 procs for 0 steps with 10 atoms 316.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6700067 -1.5411424 -2.288335) to (2.6700067 1.5411424 2.288335) with tilt (-9.7889883e-15 -2.2460926e-05 -8.238981e-15) triclinic box = (-2.6700067 -1.5415285 -2.288335) to (2.6700067 1.5415285 2.288335) with tilt (-9.7889883e-15 -2.2460926e-05 -8.238981e-15) triclinic box = (-2.6700067 -1.5415285 -2.2889084) to (2.6700067 1.5415285 2.2889084) with tilt (-9.7889883e-15 -2.2460926e-05 -8.238981e-15) triclinic box = (-2.6700067 -1.5415285 -2.2889084) to (2.6700067 1.5415285 2.2889084) with tilt (-9.7914411e-15 -2.2460926e-05 -8.238981e-15) triclinic box = (-2.6700067 -1.5415285 -2.2889084) to (2.6700067 1.5415285 2.2889084) with tilt (-9.7914411e-15 -2.2466554e-05 -8.238981e-15) triclinic box = (-2.6700067 -1.5415285 -2.2889084) to (2.6700067 1.5415285 2.2889084) with tilt (-9.7914411e-15 -2.2466554e-05 -8.2410454e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573837 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011780477 estimated relative force accuracy = 3.5476556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.10179122 -3.2401221 7171.7506 7171.8323 20079.744 -2.3380576e-10 0.19160337 -4.891545e-09 -74.718991 7077.9675 7078.0481 19817.167 -2.3074835e-10 0.18909782 -4.8275796e-09 Loop time of 7.22e-07 on 1 procs for 0 steps with 10 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6706756 -1.5415285 -2.2889084) to (2.6706756 1.5415285 2.2889084) with tilt (-9.7914411e-15 -2.2466554e-05 -8.2410454e-15) triclinic box = (-2.6706756 -1.5419147 -2.2889084) to (2.6706756 1.5419147 2.2889084) with tilt (-9.7914411e-15 -2.2466554e-05 -8.2410454e-15) triclinic box = (-2.6706756 -1.5419147 -2.2894817) to (2.6706756 1.5419147 2.2894817) with tilt (-9.7914411e-15 -2.2466554e-05 -8.2410454e-15) triclinic box = (-2.6706756 -1.5419147 -2.2894817) to (2.6706756 1.5419147 2.2894817) with tilt (-9.7938939e-15 -2.2466554e-05 -8.2410454e-15) triclinic box = (-2.6706756 -1.5419147 -2.2894817) to (2.6706756 1.5419147 2.2894817) with tilt (-9.7938939e-15 -2.2472182e-05 -8.2410454e-15) triclinic box = (-2.6706756 -1.5419147 -2.2894817) to (2.6706756 1.5419147 2.2894817) with tilt (-9.7938939e-15 -2.2472182e-05 -8.2431098e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572618 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011786823 estimated relative force accuracy = 3.5495667e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.088782567 -3.2401564 6184.1614 6184.2671 17900.38 -5.5630617e-10 0.18071297 -5.3380986e-09 -74.719783 6103.2928 6103.397 17666.301 -5.490315e-10 0.17834983 -5.2682937e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6713444 -1.5419147 -2.2894817) to (2.6713444 1.5419147 2.2894817) with tilt (-9.7938939e-15 -2.2472182e-05 -8.2431098e-15) triclinic box = (-2.6713444 -1.5423009 -2.2894817) to (2.6713444 1.5423009 2.2894817) with tilt (-9.7938939e-15 -2.2472182e-05 -8.2431098e-15) triclinic box = (-2.6713444 -1.5423009 -2.2900551) to (2.6713444 1.5423009 2.2900551) with tilt (-9.7938939e-15 -2.2472182e-05 -8.2431098e-15) triclinic box = (-2.6713444 -1.5423009 -2.2900551) to (2.6713444 1.5423009 2.2900551) with tilt (-9.7963466e-15 -2.2472182e-05 -8.2431098e-15) triclinic box = (-2.6713444 -1.5423009 -2.2900551) to (2.6713444 1.5423009 2.2900551) with tilt (-9.7963466e-15 -2.2477809e-05 -8.2431098e-15) triclinic box = (-2.6713444 -1.5423009 -2.2900551) to (2.6713444 1.5423009 2.2900551) with tilt (-9.7963466e-15 -2.2477809e-05 -8.2451742e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.305714 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011793175 estimated relative force accuracy = 3.5514796e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.075774668 -3.2401934 5200.6255 5200.7306 15727.245 -5.424175e-10 0.18545794 -5.3333452e-09 -74.720634 5132.6183 5132.722 15521.584 -5.3532445e-10 0.18303275 -5.2636025e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6720133 -1.5423009 -2.2900551) to (2.6720133 1.5423009 2.2900551) with tilt (-9.7963466e-15 -2.2477809e-05 -8.2451742e-15) triclinic box = (-2.6720133 -1.542687 -2.2900551) to (2.6720133 1.542687 2.2900551) with tilt (-9.7963466e-15 -2.2477809e-05 -8.2451742e-15) triclinic box = (-2.6720133 -1.542687 -2.2906285) to (2.6720133 1.542687 2.2906285) with tilt (-9.7963466e-15 -2.2477809e-05 -8.2451742e-15) triclinic box = (-2.6720133 -1.542687 -2.2906285) to (2.6720133 1.542687 2.2906285) with tilt (-9.7987994e-15 -2.2477809e-05 -8.2451742e-15) triclinic box = (-2.6720133 -1.542687 -2.2906285) to (2.6720133 1.542687 2.2906285) with tilt (-9.7987994e-15 -2.2483437e-05 -8.2451742e-15) triclinic box = (-2.6720133 -1.542687 -2.2906285) to (2.6720133 1.542687 2.2906285) with tilt (-9.7987994e-15 -2.2483437e-05 -8.2472386e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30570181 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011799533 estimated relative force accuracy = 3.5533943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.06276645 -3.2402216 4222.6959 4222.7941 13559.607 -5.5389693e-10 0.18154786 -5.4800947e-09 -74.721286 4167.4768 4167.5737 13382.292 -5.4665377e-10 0.17917381 -5.408433e-09 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6726821 -1.542687 -2.2906285) to (2.6726821 1.542687 2.2906285) with tilt (-9.7987994e-15 -2.2483437e-05 -8.2472386e-15) triclinic box = (-2.6726821 -1.5430732 -2.2906285) to (2.6726821 1.5430732 2.2906285) with tilt (-9.7987994e-15 -2.2483437e-05 -8.2472386e-15) triclinic box = (-2.6726821 -1.5430732 -2.2912019) to (2.6726821 1.5430732 2.2912019) with tilt (-9.7987994e-15 -2.2483437e-05 -8.2472386e-15) triclinic box = (-2.6726821 -1.5430732 -2.2912019) to (2.6726821 1.5430732 2.2912019) with tilt (-9.8012522e-15 -2.2483437e-05 -8.2472386e-15) triclinic box = (-2.6726821 -1.5430732 -2.2912019) to (2.6726821 1.5430732 2.2912019) with tilt (-9.8012522e-15 -2.2489065e-05 -8.2472386e-15) triclinic box = (-2.6726821 -1.5430732 -2.2912019) to (2.6726821 1.5430732 2.2912019) with tilt (-9.8012522e-15 -2.2489065e-05 -8.2493029e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30134854 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016017924 estimated relative force accuracy = 4.8237502e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 560 0.049759043 -3.2402444 3249.187 3249.2495 11397.068 -2.7557876e-10 0.17807809 -5.0753642e-09 -74.721812 3206.6983 3206.76 11248.032 -2.7197509e-10 0.17574941 -5.0089951e-09 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6733509 -1.5430732 -2.2912019) to (2.6733509 1.5430732 2.2912019) with tilt (-9.8012522e-15 -2.2489065e-05 -8.2493029e-15) triclinic box = (-2.6733509 -1.5434593 -2.2912019) to (2.6733509 1.5434593 2.2912019) with tilt (-9.8012522e-15 -2.2489065e-05 -8.2493029e-15) triclinic box = (-2.6733509 -1.5434593 -2.2917752) to (2.6733509 1.5434593 2.2917752) with tilt (-9.8012522e-15 -2.2489065e-05 -8.2493029e-15) triclinic box = (-2.6733509 -1.5434593 -2.2917752) to (2.6733509 1.5434593 2.2917752) with tilt (-9.8037049e-15 -2.2489065e-05 -8.2493029e-15) triclinic box = (-2.6733509 -1.5434593 -2.2917752) to (2.6733509 1.5434593 2.2917752) with tilt (-9.8037049e-15 -2.2494693e-05 -8.2493029e-15) triclinic box = (-2.6733509 -1.5434593 -2.2917752) to (2.6733509 1.5434593 2.2917752) with tilt (-9.8037049e-15 -2.2494693e-05 -8.2513673e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30133746 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016027158 estimated relative force accuracy = 4.8265312e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 560 0.036751673 -3.2402624 2281.3827 2281.445 9242.419 -3.5186897e-10 0.17376702 -4.728434e-09 -74.722227 2251.5496 2251.6111 9121.5584 -3.4726767e-10 0.17149472 -4.6666015e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6740198 -1.5434593 -2.2917752) to (2.6740198 1.5434593 2.2917752) with tilt (-9.8037049e-15 -2.2494693e-05 -8.2513673e-15) triclinic box = (-2.6740198 -1.5438455 -2.2917752) to (2.6740198 1.5438455 2.2917752) with tilt (-9.8037049e-15 -2.2494693e-05 -8.2513673e-15) triclinic box = (-2.6740198 -1.5438455 -2.2923486) to (2.6740198 1.5438455 2.2923486) with tilt (-9.8037049e-15 -2.2494693e-05 -8.2513673e-15) triclinic box = (-2.6740198 -1.5438455 -2.2923486) to (2.6740198 1.5438455 2.2923486) with tilt (-9.8061577e-15 -2.2494693e-05 -8.2513673e-15) triclinic box = (-2.6740198 -1.5438455 -2.2923486) to (2.6740198 1.5438455 2.2923486) with tilt (-9.8061577e-15 -2.2500321e-05 -8.2513673e-15) triclinic box = (-2.6740198 -1.5438455 -2.2923486) to (2.6740198 1.5438455 2.2923486) with tilt (-9.8061577e-15 -2.2500321e-05 -8.2534317e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30566526 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011818643 estimated relative force accuracy = 3.5591492e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.023745348 -3.2402783 1319.5385 1319.6569 7094.6929 -2.0948192e-10 0.1781636 -4.7396367e-09 -74.722594 1302.2832 1302.4001 7001.9175 -2.0674258e-10 0.1758338 -4.6776577e-09 Loop time of 6.31e-07 on 1 procs for 0 steps with 10 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6746886 -1.5438455 -2.2923486) to (2.6746886 1.5438455 2.2923486) with tilt (-9.8061577e-15 -2.2500321e-05 -8.2534317e-15) triclinic box = (-2.6746886 -1.5442316 -2.2923486) to (2.6746886 1.5442316 2.2923486) with tilt (-9.8061577e-15 -2.2500321e-05 -8.2534317e-15) triclinic box = (-2.6746886 -1.5442316 -2.292922) to (2.6746886 1.5442316 2.292922) with tilt (-9.8061577e-15 -2.2500321e-05 -8.2534317e-15) triclinic box = (-2.6746886 -1.5442316 -2.292922) to (2.6746886 1.5442316 2.292922) with tilt (-9.8086104e-15 -2.2500321e-05 -8.2534317e-15) triclinic box = (-2.6746886 -1.5442316 -2.292922) to (2.6746886 1.5442316 2.292922) with tilt (-9.8086104e-15 -2.2505949e-05 -8.2534317e-15) triclinic box = (-2.6746886 -1.5442316 -2.292922) to (2.6746886 1.5442316 2.292922) with tilt (-9.8086104e-15 -2.2505949e-05 -8.2554961e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30565308 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011825025 estimated relative force accuracy = 3.561071e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.010739103 -3.2402857 362.44266 362.52493 4951.2912 -1.0555491e-10 0.17623463 -4.490918e-09 -74.722765 357.70309 357.78429 4886.5445 -1.041746e-10 0.17393006 -4.4321915e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6753575 -1.5442316 -2.292922) to (2.6753575 1.5442316 2.292922) with tilt (-9.8086104e-15 -2.2505949e-05 -8.2554961e-15) triclinic box = (-2.6753575 -1.5446178 -2.292922) to (2.6753575 1.5446178 2.292922) with tilt (-9.8086104e-15 -2.2505949e-05 -8.2554961e-15) triclinic box = (-2.6753575 -1.5446178 -2.2934954) to (2.6753575 1.5446178 2.2934954) with tilt (-9.8086104e-15 -2.2505949e-05 -8.2554961e-15) triclinic box = (-2.6753575 -1.5446178 -2.2934954) to (2.6753575 1.5446178 2.2934954) with tilt (-9.8110632e-15 -2.2505949e-05 -8.2554961e-15) triclinic box = (-2.6753575 -1.5446178 -2.2934954) to (2.6753575 1.5446178 2.2934954) with tilt (-9.8110632e-15 -2.2511577e-05 -8.2554961e-15) triclinic box = (-2.6753575 -1.5446178 -2.2934954) to (2.6753575 1.5446178 2.2934954) with tilt (-9.8110632e-15 -2.2511577e-05 -8.2575605e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056409 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011831412 estimated relative force accuracy = 3.5629947e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.0042432071 -3.2402886 -590.23761 -590.10168 2814.5792 3.5706948e-10 0.18007302 -3.9928115e-09 -74.722831 -582.51923 -582.38508 2777.7737 3.5240018e-10 0.17771826 -3.9405985e-09 Loop time of 7.22e-07 on 1 procs for 0 steps with 10 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6760263 -1.5446178 -2.2934954) to (2.6760263 1.5446178 2.2934954) with tilt (-9.8110632e-15 -2.2511577e-05 -8.2575605e-15) triclinic box = (-2.6760263 -1.5450039 -2.2934954) to (2.6760263 1.5450039 2.2934954) with tilt (-9.8110632e-15 -2.2511577e-05 -8.2575605e-15) triclinic box = (-2.6760263 -1.5450039 -2.2940687) to (2.6760263 1.5450039 2.2940687) with tilt (-9.8110632e-15 -2.2511577e-05 -8.2575605e-15) triclinic box = (-2.6760263 -1.5450039 -2.2940687) to (2.6760263 1.5450039 2.2940687) with tilt (-9.813516e-15 -2.2511577e-05 -8.2575605e-15) triclinic box = (-2.6760263 -1.5450039 -2.2940687) to (2.6760263 1.5450039 2.2940687) with tilt (-9.813516e-15 -2.2517205e-05 -8.2575605e-15) triclinic box = (-2.6760263 -1.5450039 -2.2940687) to (2.6760263 1.5450039 2.2940687) with tilt (-9.813516e-15 -2.2517205e-05 -8.2596249e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30562872 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011837806 estimated relative force accuracy = 3.5649201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.015275887 -3.2402751 -1532.3733 -1532.3033 688.92267 1.6143422e-10 0.15750709 -3.9160988e-09 -74.722519 -1512.3349 -1512.2658 679.91381 1.5932319e-10 0.15544741 -3.864889e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6766951 -1.5450039 -2.2940687) to (2.6766951 1.5450039 2.2940687) with tilt (-9.813516e-15 -2.2517205e-05 -8.2596249e-15) triclinic box = (-2.6766951 -1.5453901 -2.2940687) to (2.6766951 1.5453901 2.2940687) with tilt (-9.813516e-15 -2.2517205e-05 -8.2596249e-15) triclinic box = (-2.6766951 -1.5453901 -2.2946421) to (2.6766951 1.5453901 2.2946421) with tilt (-9.813516e-15 -2.2517205e-05 -8.2596249e-15) triclinic box = (-2.6766951 -1.5453901 -2.2946421) to (2.6766951 1.5453901 2.2946421) with tilt (-9.8159687e-15 -2.2517205e-05 -8.2596249e-15) triclinic box = (-2.6766951 -1.5453901 -2.2946421) to (2.6766951 1.5453901 2.2946421) with tilt (-9.8159687e-15 -2.2522833e-05 -8.2596249e-15) triclinic box = (-2.6766951 -1.5453901 -2.2946421) to (2.6766951 1.5453901 2.2946421) with tilt (-9.8159687e-15 -2.2522833e-05 -8.2616893e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30561654 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011844206 estimated relative force accuracy = 3.5668474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.028280986 -3.2402703 -2474.8309 -2474.7674 -1436.5978 1.0410104e-10 0.16317506 -3.4929044e-09 -74.722408 -2442.4682 -2442.4055 -1417.8118 1.0273974e-10 0.16104127 -3.4472286e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.677364 -1.5453901 -2.2946421) to (2.677364 1.5453901 2.2946421) with tilt (-9.8159687e-15 -2.2522833e-05 -8.2616893e-15) triclinic box = (-2.677364 -1.5457762 -2.2946421) to (2.677364 1.5457762 2.2946421) with tilt (-9.8159687e-15 -2.2522833e-05 -8.2616893e-15) triclinic box = (-2.677364 -1.5457762 -2.2952155) to (2.677364 1.5457762 2.2952155) with tilt (-9.8159687e-15 -2.2522833e-05 -8.2616893e-15) triclinic box = (-2.677364 -1.5457762 -2.2952155) to (2.677364 1.5457762 2.2952155) with tilt (-9.8184215e-15 -2.2522833e-05 -8.2616893e-15) triclinic box = (-2.677364 -1.5457762 -2.2952155) to (2.677364 1.5457762 2.2952155) with tilt (-9.8184215e-15 -2.2528461e-05 -8.2616893e-15) triclinic box = (-2.677364 -1.5457762 -2.2952155) to (2.677364 1.5457762 2.2952155) with tilt (-9.8184215e-15 -2.2528461e-05 -8.2637537e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30560437 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011850611 estimated relative force accuracy = 3.5687764e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.041287127 -3.2402609 -3412.769 -3412.6642 -3556.2553 4.4983246e-10 0.16682638 -3.528364e-09 -74.722193 -3368.1411 -3368.0377 -3509.7511 4.4395012e-10 0.16464483 -3.4822245e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6780328 -1.5457762 -2.2952155) to (2.6780328 1.5457762 2.2952155) with tilt (-9.8184215e-15 -2.2528461e-05 -8.2637537e-15) triclinic box = (-2.6780328 -1.5461624 -2.2952155) to (2.6780328 1.5461624 2.2952155) with tilt (-9.8184215e-15 -2.2528461e-05 -8.2637537e-15) triclinic box = (-2.6780328 -1.5461624 -2.2957888) to (2.6780328 1.5461624 2.2957888) with tilt (-9.8184215e-15 -2.2528461e-05 -8.2637537e-15) triclinic box = (-2.6780328 -1.5461624 -2.2957888) to (2.6780328 1.5461624 2.2957888) with tilt (-9.8208743e-15 -2.2528461e-05 -8.2637537e-15) triclinic box = (-2.6780328 -1.5461624 -2.2957888) to (2.6780328 1.5461624 2.2957888) with tilt (-9.8208743e-15 -2.2534088e-05 -8.2637537e-15) triclinic box = (-2.6780328 -1.5461624 -2.2957888) to (2.6780328 1.5461624 2.2957888) with tilt (-9.8208743e-15 -2.2534088e-05 -8.2658181e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3055922 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011857023 estimated relative force accuracy = 3.5707072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.05429156 -3.2402441 -4345.4672 -4345.3795 -5668.7895 2.5973029e-10 0.167272 -3.652675e-09 -74.721804 -4288.6427 -4288.5561 -5594.6602 2.5633387e-10 0.16508463 -3.60491e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6787017 -1.5461624 -2.2957888) to (2.6787017 1.5461624 2.2957888) with tilt (-9.8208743e-15 -2.2534088e-05 -8.2658181e-15) triclinic box = (-2.6787017 -1.5465486 -2.2957888) to (2.6787017 1.5465486 2.2957888) with tilt (-9.8208743e-15 -2.2534088e-05 -8.2658181e-15) triclinic box = (-2.6787017 -1.5465486 -2.2963622) to (2.6787017 1.5465486 2.2963622) with tilt (-9.8208743e-15 -2.2534088e-05 -8.2658181e-15) triclinic box = (-2.6787017 -1.5465486 -2.2963622) to (2.6787017 1.5465486 2.2963622) with tilt (-9.823327e-15 -2.2534088e-05 -8.2658181e-15) triclinic box = (-2.6787017 -1.5465486 -2.2963622) to (2.6787017 1.5465486 2.2963622) with tilt (-9.823327e-15 -2.2539716e-05 -8.2658181e-15) triclinic box = (-2.6787017 -1.5465486 -2.2963622) to (2.6787017 1.5465486 2.2963622) with tilt (-9.823327e-15 -2.2539716e-05 -8.2678825e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30558003 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001186344 estimated relative force accuracy = 3.5726398e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.067295114 -3.2402251 -5273.0206 -5272.905 -7776.5077 1.0638777e-10 0.16650028 -3.2594216e-09 -74.721366 -5204.0667 -5203.9526 -7674.8164 1.0499656e-10 0.164323 -3.216799e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6793705 -1.5465486 -2.2963622) to (2.6793705 1.5465486 2.2963622) with tilt (-9.823327e-15 -2.2539716e-05 -8.2678825e-15) triclinic box = (-2.6793705 -1.5469347 -2.2963622) to (2.6793705 1.5469347 2.2963622) with tilt (-9.823327e-15 -2.2539716e-05 -8.2678825e-15) triclinic box = (-2.6793705 -1.5469347 -2.2969356) to (2.6793705 1.5469347 2.2969356) with tilt (-9.823327e-15 -2.2539716e-05 -8.2678825e-15) triclinic box = (-2.6793705 -1.5469347 -2.2969356) to (2.6793705 1.5469347 2.2969356) with tilt (-9.8257798e-15 -2.2539716e-05 -8.2678825e-15) triclinic box = (-2.6793705 -1.5469347 -2.2969356) to (2.6793705 1.5469347 2.2969356) with tilt (-9.8257798e-15 -2.2545344e-05 -8.2678825e-15) triclinic box = (-2.6793705 -1.5469347 -2.2969356) to (2.6793705 1.5469347 2.2969356) with tilt (-9.8257798e-15 -2.2545344e-05 -8.2699468e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556786 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011869864 estimated relative force accuracy = 3.5745742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.080299534 -3.2402018 -6196.2744 -6196.194 -9878.2825 2.6970695e-10 0.1675962 -3.7907664e-09 -74.720829 -6115.2474 -6115.168 -9749.1069 2.6618006e-10 0.16540459 -3.7411955e-09 Loop time of 6.22e-07 on 1 procs for 0 steps with 10 atoms 160.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6800393 -1.5469347 -2.2969356) to (2.6800393 1.5469347 2.2969356) with tilt (-9.8257798e-15 -2.2545344e-05 -8.2699468e-15) triclinic box = (-2.6800393 -1.5473209 -2.2969356) to (2.6800393 1.5473209 2.2969356) with tilt (-9.8257798e-15 -2.2545344e-05 -8.2699468e-15) triclinic box = (-2.6800393 -1.5473209 -2.297509) to (2.6800393 1.5473209 2.297509) with tilt (-9.8257798e-15 -2.2545344e-05 -8.2699468e-15) triclinic box = (-2.6800393 -1.5473209 -2.297509) to (2.6800393 1.5473209 2.297509) with tilt (-9.8282326e-15 -2.2545344e-05 -8.2699468e-15) triclinic box = (-2.6800393 -1.5473209 -2.297509) to (2.6800393 1.5473209 2.297509) with tilt (-9.8282326e-15 -2.2550972e-05 -8.2699468e-15) triclinic box = (-2.6800393 -1.5473209 -2.297509) to (2.6800393 1.5473209 2.297509) with tilt (-9.8282326e-15 -2.2550972e-05 -8.2720112e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30555569 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011876293 estimated relative force accuracy = 3.5765104e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.093303903 -3.2401733 -7114.517 -7114.4263 -11973.943 7.2463441e-11 0.15930414 -3.7658813e-09 -74.720172 -7021.4823 -7021.3928 -11817.363 7.1515856e-11 0.15722096 -3.7166359e-09 Loop time of 6.42e-07 on 1 procs for 0 steps with 10 atoms 155.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6807082 -1.5473209 -2.297509) to (2.6807082 1.5473209 2.297509) with tilt (-9.8282326e-15 -2.2550972e-05 -8.2720112e-15) triclinic box = (-2.6807082 -1.547707 -2.297509) to (2.6807082 1.547707 2.297509) with tilt (-9.8282326e-15 -2.2550972e-05 -8.2720112e-15) triclinic box = (-2.6807082 -1.547707 -2.2980823) to (2.6807082 1.547707 2.2980823) with tilt (-9.8282326e-15 -2.2550972e-05 -8.2720112e-15) triclinic box = (-2.6807082 -1.547707 -2.2980823) to (2.6807082 1.547707 2.2980823) with tilt (-9.8306853e-15 -2.2550972e-05 -8.2720112e-15) triclinic box = (-2.6807082 -1.547707 -2.2980823) to (2.6807082 1.547707 2.2980823) with tilt (-9.8306853e-15 -2.25566e-05 -8.2720112e-15) triclinic box = (-2.6807082 -1.547707 -2.2980823) to (2.6807082 1.547707 2.2980823) with tilt (-9.8306853e-15 -2.25566e-05 -8.2740756e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30554353 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011882728 estimated relative force accuracy = 3.5784483e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.10630657 -3.2401383 -8027.5886 -8027.4877 -14063.683 1.8697699e-10 0.16122507 -3.7148566e-09 -74.719365 -7922.614 -7922.5144 -13879.776 1.8453194e-10 0.15911677 -3.6662784e-09 Loop time of 7.22e-07 on 1 procs for 0 steps with 10 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.681377 -1.547707 -2.2980823) to (2.681377 1.547707 2.2980823) with tilt (-9.8306853e-15 -2.25566e-05 -8.2740756e-15) triclinic box = (-2.681377 -1.5480932 -2.2980823) to (2.681377 1.5480932 2.2980823) with tilt (-9.8306853e-15 -2.25566e-05 -8.2740756e-15) triclinic box = (-2.681377 -1.5480932 -2.2986557) to (2.681377 1.5480932 2.2986557) with tilt (-9.8306853e-15 -2.25566e-05 -8.2740756e-15) triclinic box = (-2.681377 -1.5480932 -2.2986557) to (2.681377 1.5480932 2.2986557) with tilt (-9.8331381e-15 -2.25566e-05 -8.2740756e-15) triclinic box = (-2.681377 -1.5480932 -2.2986557) to (2.681377 1.5480932 2.2986557) with tilt (-9.8331381e-15 -2.2562228e-05 -8.2740756e-15) triclinic box = (-2.681377 -1.5480932 -2.2986557) to (2.681377 1.5480932 2.2986557) with tilt (-9.8331381e-15 -2.2562228e-05 -8.27614e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30553136 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001188917 estimated relative force accuracy = 3.5803881e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.11930937 -3.2401009 -8936.1 -8936.0011 -16147.896 3.3008954e-10 0.1611 -3.6798396e-09 -74.718503 -8819.245 -8819.1474 -15936.734 3.2577305e-10 0.15899334 -3.6317193e-09 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6820459 -1.5480932 -2.2986557) to (2.6820459 1.5480932 2.2986557) with tilt (-9.8331381e-15 -2.2562228e-05 -8.27614e-15) triclinic box = (-2.6820459 -1.5484793 -2.2986557) to (2.6820459 1.5484793 2.2986557) with tilt (-9.8331381e-15 -2.2562228e-05 -8.27614e-15) triclinic box = (-2.6820459 -1.5484793 -2.2992291) to (2.6820459 1.5484793 2.2992291) with tilt (-9.8331381e-15 -2.2562228e-05 -8.27614e-15) triclinic box = (-2.6820459 -1.5484793 -2.2992291) to (2.6820459 1.5484793 2.2992291) with tilt (-9.8355909e-15 -2.2562228e-05 -8.27614e-15) triclinic box = (-2.6820459 -1.5484793 -2.2992291) to (2.6820459 1.5484793 2.2992291) with tilt (-9.8355909e-15 -2.2567856e-05 -8.27614e-15) triclinic box = (-2.6820459 -1.5484793 -2.2992291) to (2.6820459 1.5484793 2.2992291) with tilt (-9.8355909e-15 -2.2567856e-05 -8.2782044e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3055192 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011895617 estimated relative force accuracy = 3.5823296e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.13231202 -3.2400596 -9840.1482 -9840.094 -18226.125 3.829623e-10 0.15089279 -3.4973953e-09 -74.717551 -9711.4712 -9711.4177 -17987.787 3.7795441e-10 0.14891961 -3.4516608e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6827147 -1.5484793 -2.2992291) to (2.6827147 1.5484793 2.2992291) with tilt (-9.8355909e-15 -2.2567856e-05 -8.2782044e-15) triclinic box = (-2.6827147 -1.5488655 -2.2992291) to (2.6827147 1.5488655 2.2992291) with tilt (-9.8355909e-15 -2.2567856e-05 -8.2782044e-15) triclinic box = (-2.6827147 -1.5488655 -2.2998025) to (2.6827147 1.5488655 2.2998025) with tilt (-9.8355909e-15 -2.2567856e-05 -8.2782044e-15) triclinic box = (-2.6827147 -1.5488655 -2.2998025) to (2.6827147 1.5488655 2.2998025) with tilt (-9.8380436e-15 -2.2567856e-05 -8.2782044e-15) triclinic box = (-2.6827147 -1.5488655 -2.2998025) to (2.6827147 1.5488655 2.2998025) with tilt (-9.8380436e-15 -2.2573484e-05 -8.2782044e-15) triclinic box = (-2.6827147 -1.5488655 -2.2998025) to (2.6827147 1.5488655 2.2998025) with tilt (-9.8380436e-15 -2.2573484e-05 -8.2802688e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30550704 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001190207 estimated relative force accuracy = 3.584273e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.14531484 -3.2400109 -10739.078 -10738.997 -20298.939 3.1969219e-10 0.15326762 -3.3071354e-09 -74.716427 -10598.646 -10598.566 -20033.495 3.1551166e-10 0.15126338 -3.2638889e-09 Loop time of 7.51e-07 on 1 procs for 0 steps with 10 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6833835 -1.5488655 -2.2998025) to (2.6833835 1.5488655 2.2998025) with tilt (-9.8380436e-15 -2.2573484e-05 -8.2802688e-15) triclinic box = (-2.6833835 -1.5492516 -2.2998025) to (2.6833835 1.5492516 2.2998025) with tilt (-9.8380436e-15 -2.2573484e-05 -8.2802688e-15) triclinic box = (-2.6833835 -1.5492516 -2.3003758) to (2.6833835 1.5492516 2.3003758) with tilt (-9.8380436e-15 -2.2573484e-05 -8.2802688e-15) triclinic box = (-2.6833835 -1.5492516 -2.3003758) to (2.6833835 1.5492516 2.3003758) with tilt (-9.8404964e-15 -2.2573484e-05 -8.2802688e-15) triclinic box = (-2.6833835 -1.5492516 -2.3003758) to (2.6833835 1.5492516 2.3003758) with tilt (-9.8404964e-15 -2.2579112e-05 -8.2802688e-15) triclinic box = (-2.6833835 -1.5492516 -2.3003758) to (2.6833835 1.5492516 2.3003758) with tilt (-9.8404964e-15 -2.2579112e-05 -8.2823332e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30549488 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011908529 estimated relative force accuracy = 3.5862181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.15831639 -3.2399578 -11632.814 -11632.742 -22365.299 5.3179131e-10 0.1623537 -3.1289076e-09 -74.715202 -11480.694 -11480.624 -22072.834 5.2483722e-10 0.16023064 -3.0879917e-09 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6840524 -1.5492516 -2.3003758) to (2.6840524 1.5492516 2.3003758) with tilt (-9.8404964e-15 -2.2579112e-05 -8.2823332e-15) triclinic box = (-2.6840524 -1.5496378 -2.3003758) to (2.6840524 1.5496378 2.3003758) with tilt (-9.8404964e-15 -2.2579112e-05 -8.2823332e-15) triclinic box = (-2.6840524 -1.5496378 -2.3009492) to (2.6840524 1.5496378 2.3009492) with tilt (-9.8404964e-15 -2.2579112e-05 -8.2823332e-15) triclinic box = (-2.6840524 -1.5496378 -2.3009492) to (2.6840524 1.5496378 2.3009492) with tilt (-9.8429492e-15 -2.2579112e-05 -8.2823332e-15) triclinic box = (-2.6840524 -1.5496378 -2.3009492) to (2.6840524 1.5496378 2.3009492) with tilt (-9.8429492e-15 -2.2584739e-05 -8.2823332e-15) triclinic box = (-2.6840524 -1.5496378 -2.3009492) to (2.6840524 1.5496378 2.3009492) with tilt (-9.8429492e-15 -2.2584739e-05 -8.2843976e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30548273 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011914994 estimated relative force accuracy = 3.588165e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.17131738 -3.2399035 -12522.875 -12522.788 -24426.999 3.7754288e-10 0.16067152 -3.3974546e-09 -74.713951 -12359.117 -12359.031 -24107.574 3.7260585e-10 0.15857046 -3.353027e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6847212 -1.5496378 -2.3009492) to (2.6847212 1.5496378 2.3009492) with tilt (-9.8429492e-15 -2.2584739e-05 -8.2843976e-15) triclinic box = (-2.6847212 -1.5500239 -2.3009492) to (2.6847212 1.5500239 2.3009492) with tilt (-9.8429492e-15 -2.2584739e-05 -8.2843976e-15) triclinic box = (-2.6847212 -1.5500239 -2.3015226) to (2.6847212 1.5500239 2.3015226) with tilt (-9.8429492e-15 -2.2584739e-05 -8.2843976e-15) triclinic box = (-2.6847212 -1.5500239 -2.3015226) to (2.6847212 1.5500239 2.3015226) with tilt (-9.8454019e-15 -2.2584739e-05 -8.2843976e-15) triclinic box = (-2.6847212 -1.5500239 -2.3015226) to (2.6847212 1.5500239 2.3015226) with tilt (-9.8454019e-15 -2.2590367e-05 -8.2843976e-15) triclinic box = (-2.6847212 -1.5500239 -2.3015226) to (2.6847212 1.5500239 2.3015226) with tilt (-9.8454019e-15 -2.2590367e-05 -8.286462e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30547057 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011921465 estimated relative force accuracy = 3.5901136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.18431884 -3.239843 -13407.878 -13407.849 -26482.399 3.452071e-10 0.14343293 -3.2723456e-09 -74.712555 -13232.546 -13232.518 -26136.095 3.4069292e-10 0.1415573 -3.229554e-09 Loop time of 9.12e-07 on 1 procs for 0 steps with 10 atoms 219.3% 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 | | 9.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6853901 -1.5500239 -2.3015226) to (2.6853901 1.5500239 2.3015226) with tilt (-9.8454019e-15 -2.2590367e-05 -8.286462e-15) triclinic box = (-2.6853901 -1.5504101 -2.3015226) to (2.6853901 1.5504101 2.3015226) with tilt (-9.8454019e-15 -2.2590367e-05 -8.286462e-15) triclinic box = (-2.6853901 -1.5504101 -2.302096) to (2.6853901 1.5504101 2.302096) with tilt (-9.8454019e-15 -2.2590367e-05 -8.286462e-15) triclinic box = (-2.6853901 -1.5504101 -2.302096) to (2.6853901 1.5504101 2.302096) with tilt (-9.8478547e-15 -2.2590367e-05 -8.286462e-15) triclinic box = (-2.6853901 -1.5504101 -2.302096) to (2.6853901 1.5504101 2.302096) with tilt (-9.8478547e-15 -2.2595995e-05 -8.286462e-15) triclinic box = (-2.6853901 -1.5504101 -2.302096) to (2.6853901 1.5504101 2.302096) with tilt (-9.8478547e-15 -2.2595995e-05 -8.2885264e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30545842 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011927941 estimated relative force accuracy = 3.5920641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.1973203 -3.2397736 -14287.456 -14287.382 -28531.87 5.8033819e-10 0.14945943 -2.9522137e-09 -74.710955 -14100.622 -14100.55 -28158.766 5.7274926e-10 0.14750499 -2.9136083e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6860589 -1.5504101 -2.302096) to (2.6860589 1.5504101 2.302096) with tilt (-9.8478547e-15 -2.2595995e-05 -8.2885264e-15) triclinic box = (-2.6860589 -1.5507963 -2.302096) to (2.6860589 1.5507963 2.302096) with tilt (-9.8478547e-15 -2.2595995e-05 -8.2885264e-15) triclinic box = (-2.6860589 -1.5507963 -2.3026693) to (2.6860589 1.5507963 2.3026693) with tilt (-9.8478547e-15 -2.2595995e-05 -8.2885264e-15) triclinic box = (-2.6860589 -1.5507963 -2.3026693) to (2.6860589 1.5507963 2.3026693) with tilt (-9.8503075e-15 -2.2595995e-05 -8.2885264e-15) triclinic box = (-2.6860589 -1.5507963 -2.3026693) to (2.6860589 1.5507963 2.3026693) with tilt (-9.8503075e-15 -2.2601623e-05 -8.2885264e-15) triclinic box = (-2.6860589 -1.5507963 -2.3026693) to (2.6860589 1.5507963 2.3026693) with tilt (-9.8503075e-15 -2.2601623e-05 -8.2905907e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30544627 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011934424 estimated relative force accuracy = 3.5940163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.21032002 -3.2397059 -15163.171 -15163.093 -30576.194 5.2699909e-10 0.14808453 -2.8034332e-09 -74.709394 -14964.886 -14964.809 -30176.357 5.2010766e-10 0.14614807 -2.7667735e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6867277 -1.5507963 -2.3026693) to (2.6867277 1.5507963 2.3026693) with tilt (-9.8503075e-15 -2.2601623e-05 -8.2905907e-15) triclinic box = (-2.6867277 -1.5511824 -2.3026693) to (2.6867277 1.5511824 2.3026693) with tilt (-9.8503075e-15 -2.2601623e-05 -8.2905907e-15) triclinic box = (-2.6867277 -1.5511824 -2.3032427) to (2.6867277 1.5511824 2.3032427) with tilt (-9.8503075e-15 -2.2601623e-05 -8.2905907e-15) triclinic box = (-2.6867277 -1.5511824 -2.3032427) to (2.6867277 1.5511824 2.3032427) with tilt (-9.8527602e-15 -2.2601623e-05 -8.2905907e-15) triclinic box = (-2.6867277 -1.5511824 -2.3032427) to (2.6867277 1.5511824 2.3032427) with tilt (-9.8527602e-15 -2.2607251e-05 -8.2905907e-15) triclinic box = (-2.6867277 -1.5511824 -2.3032427) to (2.6867277 1.5511824 2.3032427) with tilt (-9.8527602e-15 -2.2607251e-05 -8.2926551e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30543412 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011940913 estimated relative force accuracy = 3.5959703e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.22331987 -3.2396329 -16034.338 -16034.272 -32614.988 4.7384563e-10 0.14103962 -2.9395442e-09 -74.707711 -15824.661 -15824.596 -32188.49 4.6764928e-10 0.13919529 -2.9011046e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6873966 -1.5511824 -2.3032427) to (2.6873966 1.5511824 2.3032427) with tilt (-9.8527602e-15 -2.2607251e-05 -8.2926551e-15) triclinic box = (-2.6873966 -1.5515686 -2.3032427) to (2.6873966 1.5515686 2.3032427) with tilt (-9.8527602e-15 -2.2607251e-05 -8.2926551e-15) triclinic box = (-2.6873966 -1.5515686 -2.3038161) to (2.6873966 1.5515686 2.3038161) with tilt (-9.8527602e-15 -2.2607251e-05 -8.2926551e-15) triclinic box = (-2.6873966 -1.5515686 -2.3038161) to (2.6873966 1.5515686 2.3038161) with tilt (-9.855213e-15 -2.2607251e-05 -8.2926551e-15) triclinic box = (-2.6873966 -1.5515686 -2.3038161) to (2.6873966 1.5515686 2.3038161) with tilt (-9.855213e-15 -2.2612879e-05 -8.2926551e-15) triclinic box = (-2.6873966 -1.5515686 -2.3038161) to (2.6873966 1.5515686 2.3038161) with tilt (-9.855213e-15 -2.2612879e-05 -8.2947195e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30110482 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016222815 estimated relative force accuracy = 4.8854525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 560 0.23631978 -3.2395363 -16893.896 -16893.859 -34647.451 5.6127137e-10 0.14766776 -3.0168887e-09 -74.705481 -16672.979 -16672.942 -34194.375 5.5393177e-10 0.14573675 -2.9774376e-09 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6880654 -1.5515686 -2.3038161) to (2.6880654 1.5515686 2.3038161) with tilt (-9.855213e-15 -2.2612879e-05 -8.2947195e-15) triclinic box = (-2.6880654 -1.5519547 -2.3038161) to (2.6880654 1.5519547 2.3038161) with tilt (-9.855213e-15 -2.2612879e-05 -8.2947195e-15) triclinic box = (-2.6880654 -1.5519547 -2.3043895) to (2.6880654 1.5519547 2.3043895) with tilt (-9.855213e-15 -2.2612879e-05 -8.2947195e-15) triclinic box = (-2.6880654 -1.5519547 -2.3043895) to (2.6880654 1.5519547 2.3043895) with tilt (-9.8576658e-15 -2.2612879e-05 -8.2947195e-15) triclinic box = (-2.6880654 -1.5519547 -2.3043895) to (2.6880654 1.5519547 2.3043895) with tilt (-9.8576658e-15 -2.2618507e-05 -8.2947195e-15) triclinic box = (-2.6880654 -1.5519547 -2.3043895) to (2.6880654 1.5519547 2.3043895) with tilt (-9.8576658e-15 -2.2618507e-05 -8.2967839e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30540982 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011953907 estimated relative force accuracy = 3.5998837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.2493196 -3.2394525 -17754.01 -17753.946 -36674.288 8.1405925e-10 0.13828069 -2.4404026e-09 -74.70355 -17521.845 -17521.783 -36194.709 8.0341401e-10 0.13647243 -2.4084902e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 10 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6887343 -1.5519547 -2.3043895) to (2.6887343 1.5519547 2.3043895) with tilt (-9.8576658e-15 -2.2618507e-05 -8.2967839e-15) triclinic box = (-2.6887343 -1.5523409 -2.3043895) to (2.6887343 1.5523409 2.3043895) with tilt (-9.8576658e-15 -2.2618507e-05 -8.2967839e-15) triclinic box = (-2.6887343 -1.5523409 -2.3049628) to (2.6887343 1.5523409 2.3049628) with tilt (-9.8576658e-15 -2.2618507e-05 -8.2967839e-15) triclinic box = (-2.6887343 -1.5523409 -2.3049628) to (2.6887343 1.5523409 2.3049628) with tilt (-9.8601185e-15 -2.2618507e-05 -8.2967839e-15) triclinic box = (-2.6887343 -1.5523409 -2.3049628) to (2.6887343 1.5523409 2.3049628) with tilt (-9.8601185e-15 -2.2624135e-05 -8.2967839e-15) triclinic box = (-2.6887343 -1.5523409 -2.3049628) to (2.6887343 1.5523409 2.3049628) with tilt (-9.8601185e-15 -2.2624135e-05 -8.2988483e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30539768 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011960414 estimated relative force accuracy = 3.6018431e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 560 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 560 0.262318 -3.239366 -18611.203 -18611.148 -38696.206 6.8769167e-10 0.14503937 -3.1186586e-09 -74.701554 -18367.829 -18367.775 -38190.186 6.7869891e-10 0.14314272 -3.0778767e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7278 ave 7278 max 7278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7278 Ave neighs/atom = 727.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 537.62313764771238311 found at scale 1 at step number 0 Changing box ... triclinic box = (-2.6753575 -1.5523409 -2.3049628) to (2.6753575 1.5523409 2.3049628) with tilt (-9.8601185e-15 -2.2624135e-05 -8.2988483e-15) triclinic box = (-2.6753575 -1.5446178 -2.3049628) to (2.6753575 1.5446178 2.3049628) with tilt (-9.8601185e-15 -2.2624135e-05 -8.2988483e-15) triclinic box = (-2.6753575 -1.5446178 -2.2934954) to (2.6753575 1.5446178 2.2934954) with tilt (-9.8601185e-15 -2.2624135e-05 -8.2988483e-15) triclinic box = (-2.6753575 -1.5446178 -2.2934954) to (2.6753575 1.5446178 2.2934954) with tilt (-9.8110632e-15 -2.2624135e-05 -8.2988483e-15) triclinic box = (-2.6753575 -1.5446178 -2.2934954) to (2.6753575 1.5446178 2.2934954) with tilt (-9.8110632e-15 -2.2511577e-05 -8.2988483e-15) triclinic box = (-2.6753575 -1.5446178 -2.2934954) to (2.6753575 1.5446178 2.2934954) with tilt (-9.8110632e-15 -2.2511577e-05 -8.2575605e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056409 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011831412 estimated relative force accuracy = 3.5629947e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 560 Per MPI rank memory allocation (min/avg/max) = 8.062 | 8.062 | 8.062 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 560 0 -3.2402886 -590.23761 -590.10168 2814.5792 7.1518129e-10 0.18007301 -3.2248967e-09 -74.722831 -582.51923 -582.38508 2777.7737 7.0582906e-10 0.17771825 -3.1827256e-09 566 0 -3.2402908 -583.86854 -583.82495 907.866 3.5918047e-10 0.1283599 -3.1917074e-09 -74.722881 -576.23344 -576.19043 895.99407 3.5448356e-10 0.12668137 -3.1499703e-09 Loop time of 0.0141647 on 1 procs for 6 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.7228306018787 -74.7228807982773 -74.7228807982773 Force two-norm initial, final = 3.2004471 1.3366539 Force max component initial, final = 3.0680993 0.98709283 Final line search alpha, max atom move = 4.9466599e-08 4.8828125e-08 Iterations, force evaluations = 6 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0050083 | 0.0050083 | 0.0050083 | 0.0 | 35.36 Bond | 1.1344e-05 | 1.1344e-05 | 1.1344e-05 | 0.0 | 0.08 Kspace | 0.0030149 | 0.0030149 | 0.0030149 | 0.0 | 21.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058449 | 0.00058449 | 0.00058449 | 0.0 | 4.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.753e-06 | 5.753e-06 | 5.753e-06 | 0.0 | 0.04 Other | | 0.00554 | | | 39.11 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 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) = 0.3056366 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011834541 estimated relative force accuracy = 3.5639368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 566 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) = 6.937 | 6.937 | 6.937 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 566 0.017500033 -3.2402908 -583.86941 -583.82582 904.66594 2.2944094e-10 0.12793263 -3.0250895e-09 -74.722881 -576.2343 -576.19129 892.83587 2.264406e-10 0.12625969 -2.9855312e-09 580 0.0042873433 -3.240293 -468.0258 -467.97711 2512.3779 9.9477019e-10 0.17033689 -1.4322149e-09 -74.722933 -461.90555 -461.8575 2479.5242 9.8176185e-10 0.16810944 -1.4134862e-09 Loop time of 0.00456255 on 1 procs for 14 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7228808101106 -74.7229240999891 -74.7229332026863 Force two-norm initial, final = 0.89046897 0.22971289 Force max component initial, final = 0.40356035 0.098868487 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025038 | 0.0025038 | 0.0025038 | 0.0 | 54.88 Bond | 6.361e-06 | 6.361e-06 | 6.361e-06 | 0.0 | 0.14 Kspace | 0.0016723 | 0.0016723 | 0.0016723 | 0.0 | 36.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031513 | 0.00031513 | 0.00031513 | 0.0 | 6.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.495e-05 | | | 1.42 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 15 =========================== Changing box ... triclinic box = (-2.6617342 -1.5444748 -2.2941942) to (2.6617342 1.5444748 2.2941942) with tilt (-9.0505991e-15 -2.2356077e-05 -9.2777938e-15) triclinic box = (-2.6617342 -1.5367524 -2.2941942) to (2.6617342 1.5367524 2.2941942) with tilt (-9.0505991e-15 -2.2356077e-05 -9.2777938e-15) triclinic box = (-2.6617342 -1.5367524 -2.2827232) to (2.6617342 1.5367524 2.2827232) with tilt (-9.0505991e-15 -2.2356077e-05 -9.2777938e-15) triclinic box = (-2.6617342 -1.5367524 -2.2827232) to (2.6617342 1.5367524 2.2827232) with tilt (-9.0053461e-15 -2.2356077e-05 -9.2777938e-15) triclinic box = (-2.6617342 -1.5367524 -2.2827232) to (2.6617342 1.5367524 2.2827232) with tilt (-9.0053461e-15 -2.2244296e-05 -9.2777938e-15) triclinic box = (-2.6617342 -1.5367524 -2.2827232) to (2.6617342 1.5367524 2.2827232) with tilt (-9.0053461e-15 -2.2244296e-05 -9.2314048e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30588051 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011707855 estimated relative force accuracy = 3.5257858e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.25765524 -3.2393449 19535.437 19535.586 46395.791 1.3477018e-09 0.21355056 -1.0844048e-09 -74.701069 19279.978 19280.125 45789.086 1.3300783e-09 0.21075802 -1.0702244e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 10 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.662403 -1.5367524 -2.2827232) to (2.662403 1.5367524 2.2827232) with tilt (-9.0053461e-15 -2.2244296e-05 -9.2314048e-15) triclinic box = (-2.662403 -1.5371385 -2.2827232) to (2.662403 1.5371385 2.2827232) with tilt (-9.0053461e-15 -2.2244296e-05 -9.2314048e-15) triclinic box = (-2.662403 -1.5371385 -2.2832967) to (2.662403 1.5371385 2.2832967) with tilt (-9.0053461e-15 -2.2244296e-05 -9.2314048e-15) triclinic box = (-2.662403 -1.5371385 -2.2832967) to (2.662403 1.5371385 2.2832967) with tilt (-9.0076087e-15 -2.2244296e-05 -9.2314048e-15) triclinic box = (-2.662403 -1.5371385 -2.2832967) to (2.662403 1.5371385 2.2832967) with tilt (-9.0076087e-15 -2.2249885e-05 -9.2314048e-15) triclinic box = (-2.662403 -1.5371385 -2.2832967) to (2.662403 1.5371385 2.2832967) with tilt (-9.0076087e-15 -2.2249885e-05 -9.2337242e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058683 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011714133 estimated relative force accuracy = 3.5276763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.24464235 -3.2394451 18483.119 18483.242 44141.146 1.3869948e-09 0.19243504 -9.4935065e-10 -74.70338 18241.42 18241.541 43563.924 1.3688574e-09 0.18991862 -9.3693624e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6630717 -1.5371385 -2.2832967) to (2.6630717 1.5371385 2.2832967) with tilt (-9.0076087e-15 -2.2249885e-05 -9.2337242e-15) triclinic box = (-2.6630717 -1.5375246 -2.2832967) to (2.6630717 1.5375246 2.2832967) with tilt (-9.0076087e-15 -2.2249885e-05 -9.2337242e-15) triclinic box = (-2.6630717 -1.5375246 -2.2838703) to (2.6630717 1.5375246 2.2838703) with tilt (-9.0076087e-15 -2.2249885e-05 -9.2337242e-15) triclinic box = (-2.6630717 -1.5375246 -2.2838703) to (2.6630717 1.5375246 2.2838703) with tilt (-9.0098714e-15 -2.2249885e-05 -9.2337242e-15) triclinic box = (-2.6630717 -1.5375246 -2.2838703) to (2.6630717 1.5375246 2.2838703) with tilt (-9.0098714e-15 -2.2255474e-05 -9.2337242e-15) triclinic box = (-2.6630717 -1.5375246 -2.2838703) to (2.6630717 1.5375246 2.2838703) with tilt (-9.0098714e-15 -2.2255474e-05 -9.2360437e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585609 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011720416 estimated relative force accuracy = 3.5295685e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.23162995 -3.2395337 17437.245 17437.382 41893.515 1.2907284e-09 0.20745538 -9.298467e-10 -74.705423 17209.222 17209.358 41345.685 1.2738499e-09 0.20474254 -9.1768734e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6637405 -1.5375246 -2.2838703) to (2.6637405 1.5375246 2.2838703) with tilt (-9.0098714e-15 -2.2255474e-05 -9.2360437e-15) triclinic box = (-2.6637405 -1.5379108 -2.2838703) to (2.6637405 1.5379108 2.2838703) with tilt (-9.0098714e-15 -2.2255474e-05 -9.2360437e-15) triclinic box = (-2.6637405 -1.5379108 -2.2844438) to (2.6637405 1.5379108 2.2844438) with tilt (-9.0098714e-15 -2.2255474e-05 -9.2360437e-15) triclinic box = (-2.6637405 -1.5379108 -2.2844438) to (2.6637405 1.5379108 2.2844438) with tilt (-9.012134e-15 -2.2255474e-05 -9.2360437e-15) triclinic box = (-2.6637405 -1.5379108 -2.2844438) to (2.6637405 1.5379108 2.2844438) with tilt (-9.012134e-15 -2.2261064e-05 -9.2360437e-15) triclinic box = (-2.6637405 -1.5379108 -2.2844438) to (2.6637405 1.5379108 2.2844438) with tilt (-9.012134e-15 -2.2261064e-05 -9.2383631e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584388 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011726706 estimated relative force accuracy = 3.5314626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.21861779 -3.2396212 16396.503 16396.585 39651.424 1.2954195e-09 0.19543592 -1.0555625e-09 -74.707441 16182.09 16182.171 39132.913 1.2784797e-09 0.19288026 -1.0417592e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6644093 -1.5379108 -2.2844438) to (2.6644093 1.5379108 2.2844438) with tilt (-9.012134e-15 -2.2261064e-05 -9.2383631e-15) triclinic box = (-2.6644093 -1.5382969 -2.2844438) to (2.6644093 1.5382969 2.2844438) with tilt (-9.012134e-15 -2.2261064e-05 -9.2383631e-15) triclinic box = (-2.6644093 -1.5382969 -2.2850174) to (2.6644093 1.5382969 2.2850174) with tilt (-9.012134e-15 -2.2261064e-05 -9.2383631e-15) triclinic box = (-2.6644093 -1.5382969 -2.2850174) to (2.6644093 1.5382969 2.2850174) with tilt (-9.0143967e-15 -2.2261064e-05 -9.2383631e-15) triclinic box = (-2.6644093 -1.5382969 -2.2850174) to (2.6644093 1.5382969 2.2850174) with tilt (-9.0143967e-15 -2.2266653e-05 -9.2383631e-15) triclinic box = (-2.6644093 -1.5382969 -2.2850174) to (2.6644093 1.5382969 2.2850174) with tilt (-9.0143967e-15 -2.2266653e-05 -9.2406826e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30583168 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011733001 estimated relative force accuracy = 3.5333584e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.20560525 -3.2397019 15362.223 15362.324 37419.216 1.3019679e-09 0.19855441 -1.1210685e-09 -74.709302 15161.335 15161.435 36929.895 1.2849424e-09 0.19595796 -1.1064085e-09 Loop time of 7.71e-07 on 1 procs for 0 steps with 10 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6650781 -1.5382969 -2.2850174) to (2.6650781 1.5382969 2.2850174) with tilt (-9.0143967e-15 -2.2266653e-05 -9.2406826e-15) triclinic box = (-2.6650781 -1.538683 -2.2850174) to (2.6650781 1.538683 2.2850174) with tilt (-9.0143967e-15 -2.2266653e-05 -9.2406826e-15) triclinic box = (-2.6650781 -1.538683 -2.2855909) to (2.6650781 1.538683 2.2855909) with tilt (-9.0143967e-15 -2.2266653e-05 -9.2406826e-15) triclinic box = (-2.6650781 -1.538683 -2.2855909) to (2.6650781 1.538683 2.2855909) with tilt (-9.0166593e-15 -2.2266653e-05 -9.2406826e-15) triclinic box = (-2.6650781 -1.538683 -2.2855909) to (2.6650781 1.538683 2.2855909) with tilt (-9.0166593e-15 -2.2272242e-05 -9.2406826e-15) triclinic box = (-2.6650781 -1.538683 -2.2855909) to (2.6650781 1.538683 2.2855909) with tilt (-9.0166593e-15 -2.2272242e-05 -9.243002e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30146987 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015916478 estimated relative force accuracy = 4.7932e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 580 0.19259454 -3.2397247 14356.942 14357.066 35198.178 1.2044818e-09 0.18856867 -1.109574e-09 -74.709826 14169.2 14169.323 34737.901 1.1887311e-09 0.18610281 -1.0950644e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 322.1% 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 | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6657468 -1.538683 -2.2855909) to (2.6657468 1.538683 2.2855909) with tilt (-9.0166593e-15 -2.2272242e-05 -9.243002e-15) triclinic box = (-2.6657468 -1.5390691 -2.2855909) to (2.6657468 1.5390691 2.2855909) with tilt (-9.0166593e-15 -2.2272242e-05 -9.243002e-15) triclinic box = (-2.6657468 -1.5390691 -2.2861645) to (2.6657468 1.5390691 2.2861645) with tilt (-9.0166593e-15 -2.2272242e-05 -9.243002e-15) triclinic box = (-2.6657468 -1.5390691 -2.2861645) to (2.6657468 1.5390691 2.2861645) with tilt (-9.018922e-15 -2.2272242e-05 -9.243002e-15) triclinic box = (-2.6657468 -1.5390691 -2.2861645) to (2.6657468 1.5390691 2.2861645) with tilt (-9.018922e-15 -2.2277831e-05 -9.243002e-15) triclinic box = (-2.6657468 -1.5390691 -2.2861645) to (2.6657468 1.5390691 2.2861645) with tilt (-9.018922e-15 -2.2277831e-05 -9.2453215e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580727 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001174561 estimated relative force accuracy = 3.5371556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.17958256 -3.2397909 13333.83 13333.977 32976.837 1.3571699e-09 0.18468044 -6.8506619e-10 -74.711354 13159.467 13159.613 32545.608 1.3394225e-09 0.18226542 -6.7610776e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 10 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6664156 -1.5390691 -2.2861645) to (2.6664156 1.5390691 2.2861645) with tilt (-9.018922e-15 -2.2277831e-05 -9.2453215e-15) triclinic box = (-2.6664156 -1.5394552 -2.2861645) to (2.6664156 1.5394552 2.2861645) with tilt (-9.018922e-15 -2.2277831e-05 -9.2453215e-15) triclinic box = (-2.6664156 -1.5394552 -2.286738) to (2.6664156 1.5394552 2.286738) with tilt (-9.018922e-15 -2.2277831e-05 -9.2453215e-15) triclinic box = (-2.6664156 -1.5394552 -2.286738) to (2.6664156 1.5394552 2.286738) with tilt (-9.0211846e-15 -2.2277831e-05 -9.2453215e-15) triclinic box = (-2.6664156 -1.5394552 -2.286738) to (2.6664156 1.5394552 2.286738) with tilt (-9.0211846e-15 -2.228342e-05 -9.2453215e-15) triclinic box = (-2.6664156 -1.5394552 -2.286738) to (2.6664156 1.5394552 2.286738) with tilt (-9.0211846e-15 -2.228342e-05 -9.2476409e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579507 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011751923 estimated relative force accuracy = 3.5390568e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.16657185 -3.2398623 12313.624 12313.755 30760.383 1.3252212e-09 0.21000994 -4.3862499e-10 -74.713001 12152.602 12152.731 30358.138 1.3078916e-09 0.2072637 -4.3288921e-10 Loop time of 9.12e-07 on 1 procs for 0 steps with 10 atoms 219.3% 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 | | 9.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6670844 -1.5394552 -2.286738) to (2.6670844 1.5394552 2.286738) with tilt (-9.0211846e-15 -2.228342e-05 -9.2476409e-15) triclinic box = (-2.6670844 -1.5398414 -2.286738) to (2.6670844 1.5398414 2.286738) with tilt (-9.0211846e-15 -2.228342e-05 -9.2476409e-15) triclinic box = (-2.6670844 -1.5398414 -2.2873116) to (2.6670844 1.5398414 2.2873116) with tilt (-9.0211846e-15 -2.228342e-05 -9.2476409e-15) triclinic box = (-2.6670844 -1.5398414 -2.2873116) to (2.6670844 1.5398414 2.2873116) with tilt (-9.0234473e-15 -2.228342e-05 -9.2476409e-15) triclinic box = (-2.6670844 -1.5398414 -2.2873116) to (2.6670844 1.5398414 2.2873116) with tilt (-9.0234473e-15 -2.2289009e-05 -9.2476409e-15) triclinic box = (-2.6670844 -1.5398414 -2.2873116) to (2.6670844 1.5398414 2.2873116) with tilt (-9.0234473e-15 -2.2289009e-05 -9.2499604e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578287 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011758243 estimated relative force accuracy = 3.5409599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.15356111 -3.2399275 11298.954 11299.071 28549.858 1.3846797e-09 0.18386839 -5.2500751e-10 -74.714505 11151.201 11151.316 28176.519 1.3665726e-09 0.181464 -5.1814213e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6677532 -1.5398414 -2.2873116) to (2.6677532 1.5398414 2.2873116) with tilt (-9.0234473e-15 -2.2289009e-05 -9.2499604e-15) triclinic box = (-2.6677532 -1.5402275 -2.2873116) to (2.6677532 1.5402275 2.2873116) with tilt (-9.0234473e-15 -2.2289009e-05 -9.2499604e-15) triclinic box = (-2.6677532 -1.5402275 -2.2878851) to (2.6677532 1.5402275 2.2878851) with tilt (-9.0234473e-15 -2.2289009e-05 -9.2499604e-15) triclinic box = (-2.6677532 -1.5402275 -2.2878851) to (2.6677532 1.5402275 2.2878851) with tilt (-9.0257099e-15 -2.2289009e-05 -9.2499604e-15) triclinic box = (-2.6677532 -1.5402275 -2.2878851) to (2.6677532 1.5402275 2.2878851) with tilt (-9.0257099e-15 -2.2294598e-05 -9.2499604e-15) triclinic box = (-2.6677532 -1.5402275 -2.2878851) to (2.6677532 1.5402275 2.2878851) with tilt (-9.0257099e-15 -2.2294598e-05 -9.2522798e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30577067 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011764568 estimated relative force accuracy = 3.5428647e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.14055044 -3.239982 10290.345 10290.475 26346.307 1.5675065e-09 0.18989946 -5.4357143e-10 -74.715761 10155.781 10155.909 26001.784 1.5470087e-09 0.1874162 -5.3646329e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 302.6% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.668422 -1.5402275 -2.2878851) to (2.668422 1.5402275 2.2878851) with tilt (-9.0257099e-15 -2.2294598e-05 -9.2522798e-15) triclinic box = (-2.668422 -1.5406136 -2.2878851) to (2.668422 1.5406136 2.2878851) with tilt (-9.0257099e-15 -2.2294598e-05 -9.2522798e-15) triclinic box = (-2.668422 -1.5406136 -2.2884587) to (2.668422 1.5406136 2.2884587) with tilt (-9.0257099e-15 -2.2294598e-05 -9.2522798e-15) triclinic box = (-2.668422 -1.5406136 -2.2884587) to (2.668422 1.5406136 2.2884587) with tilt (-9.0279726e-15 -2.2294598e-05 -9.2522798e-15) triclinic box = (-2.668422 -1.5406136 -2.2884587) to (2.668422 1.5406136 2.2884587) with tilt (-9.0279726e-15 -2.2300187e-05 -9.2522798e-15) triclinic box = (-2.668422 -1.5406136 -2.2884587) to (2.668422 1.5406136 2.2884587) with tilt (-9.0279726e-15 -2.2300187e-05 -9.2545993e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575847 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011770899 estimated relative force accuracy = 3.5447714e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.12754163 -3.2400339 9286.7452 9286.8455 24149.222 1.9123604e-09 0.18176386 -1.6458321e-12 -74.716957 9165.3049 9165.4039 23833.429 1.887353e-09 0.17938698 -1.62431e-12 Loop time of 8.12e-07 on 1 procs for 0 steps with 10 atoms 246.3% 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 | | 8.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6690907 -1.5406136 -2.2884587) to (2.6690907 1.5406136 2.2884587) with tilt (-9.0279726e-15 -2.2300187e-05 -9.2545993e-15) triclinic box = (-2.6690907 -1.5409997 -2.2884587) to (2.6690907 1.5409997 2.2884587) with tilt (-9.0279726e-15 -2.2300187e-05 -9.2545993e-15) triclinic box = (-2.6690907 -1.5409997 -2.2890322) to (2.6690907 1.5409997 2.2890322) with tilt (-9.0279726e-15 -2.2300187e-05 -9.2545993e-15) triclinic box = (-2.6690907 -1.5409997 -2.2890322) to (2.6690907 1.5409997 2.2890322) with tilt (-9.0302352e-15 -2.2300187e-05 -9.2545993e-15) triclinic box = (-2.6690907 -1.5409997 -2.2890322) to (2.6690907 1.5409997 2.2890322) with tilt (-9.0302352e-15 -2.2305776e-05 -9.2545993e-15) triclinic box = (-2.6690907 -1.5409997 -2.2890322) to (2.6690907 1.5409997 2.2890322) with tilt (-9.0302352e-15 -2.2305776e-05 -9.2569187e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574628 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011777237 estimated relative force accuracy = 3.5466799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.11453187 -3.2400845 8287.9152 8288.0391 21957.484 1.5808785e-09 0.18007792 -2.1668742e-10 -74.718124 8179.5364 8179.6586 21670.351 1.5602058e-09 0.17772309 -2.1385386e-10 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6697595 -1.5409997 -2.2890322) to (2.6697595 1.5409997 2.2890322) with tilt (-9.0302352e-15 -2.2305776e-05 -9.2569187e-15) triclinic box = (-2.6697595 -1.5413858 -2.2890322) to (2.6697595 1.5413858 2.2890322) with tilt (-9.0302352e-15 -2.2305776e-05 -9.2569187e-15) triclinic box = (-2.6697595 -1.5413858 -2.2896058) to (2.6697595 1.5413858 2.2896058) with tilt (-9.0302352e-15 -2.2305776e-05 -9.2569187e-15) triclinic box = (-2.6697595 -1.5413858 -2.2896058) to (2.6697595 1.5413858 2.2896058) with tilt (-9.0324979e-15 -2.2305776e-05 -9.2569187e-15) triclinic box = (-2.6697595 -1.5413858 -2.2896058) to (2.6697595 1.5413858 2.2896058) with tilt (-9.0324979e-15 -2.2311365e-05 -9.2569187e-15) triclinic box = (-2.6697595 -1.5413858 -2.2896058) to (2.6697595 1.5413858 2.2896058) with tilt (-9.0324979e-15 -2.2311365e-05 -9.2592382e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573408 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001178358 estimated relative force accuracy = 3.5485901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.10152156 -3.2401282 7293.8068 7293.9012 19771.592 1.6807967e-09 0.17028751 2.6827325e-10 -74.719133 7198.4277 7198.5208 19513.044 1.6588174e-09 0.1680607 2.6476511e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6704283 -1.5413858 -2.2896058) to (2.6704283 1.5413858 2.2896058) with tilt (-9.0324979e-15 -2.2311365e-05 -9.2592382e-15) triclinic box = (-2.6704283 -1.5417719 -2.2896058) to (2.6704283 1.5417719 2.2896058) with tilt (-9.0324979e-15 -2.2311365e-05 -9.2592382e-15) triclinic box = (-2.6704283 -1.5417719 -2.2901793) to (2.6704283 1.5417719 2.2901793) with tilt (-9.0324979e-15 -2.2311365e-05 -9.2592382e-15) triclinic box = (-2.6704283 -1.5417719 -2.2901793) to (2.6704283 1.5417719 2.2901793) with tilt (-9.0347605e-15 -2.2311365e-05 -9.2592382e-15) triclinic box = (-2.6704283 -1.5417719 -2.2901793) to (2.6704283 1.5417719 2.2901793) with tilt (-9.0347605e-15 -2.2316954e-05 -9.2592382e-15) triclinic box = (-2.6704283 -1.5417719 -2.2901793) to (2.6704283 1.5417719 2.2901793) with tilt (-9.0347605e-15 -2.2316954e-05 -9.2615576e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572189 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011789929 estimated relative force accuracy = 3.5505022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.088513426 -3.2401616 6306.3421 6306.4692 17593.574 1.6446236e-09 0.18260083 -1.8205472e-10 -74.719901 6223.8758 6224.0012 17363.507 1.6231173e-09 0.180213 -1.7967404e-10 Loop time of 8.61e-07 on 1 procs for 0 steps with 10 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 | | 8.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6710971 -1.5417719 -2.2901793) to (2.6710971 1.5417719 2.2901793) with tilt (-9.0347605e-15 -2.2316954e-05 -9.2615576e-15) triclinic box = (-2.6710971 -1.5421581 -2.2901793) to (2.6710971 1.5421581 2.2901793) with tilt (-9.0347605e-15 -2.2316954e-05 -9.2615576e-15) triclinic box = (-2.6710971 -1.5421581 -2.2907529) to (2.6710971 1.5421581 2.2907529) with tilt (-9.0347605e-15 -2.2316954e-05 -9.2615576e-15) triclinic box = (-2.6710971 -1.5421581 -2.2907529) to (2.6710971 1.5421581 2.2907529) with tilt (-9.0370232e-15 -2.2316954e-05 -9.2615576e-15) triclinic box = (-2.6710971 -1.5421581 -2.2907529) to (2.6710971 1.5421581 2.2907529) with tilt (-9.0370232e-15 -2.2322543e-05 -9.2615576e-15) triclinic box = (-2.6710971 -1.5421581 -2.2907529) to (2.6710971 1.5421581 2.2907529) with tilt (-9.0370232e-15 -2.2322543e-05 -9.2638771e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3057097 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011796284 estimated relative force accuracy = 3.552416e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.07550521 -3.2401977 5323.0723 5323.1608 15420.432 1.7944077e-09 0.17991921 2.7466409e-11 -74.720735 5253.4639 5253.5512 15218.783 1.7709427e-09 0.17756645 2.7107238e-11 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6717658 -1.5421581 -2.2907529) to (2.6717658 1.5421581 2.2907529) with tilt (-9.0370232e-15 -2.2322543e-05 -9.2638771e-15) triclinic box = (-2.6717658 -1.5425442 -2.2907529) to (2.6717658 1.5425442 2.2907529) with tilt (-9.0370232e-15 -2.2322543e-05 -9.2638771e-15) triclinic box = (-2.6717658 -1.5425442 -2.2913264) to (2.6717658 1.5425442 2.2913264) with tilt (-9.0370232e-15 -2.2322543e-05 -9.2638771e-15) triclinic box = (-2.6717658 -1.5425442 -2.2913264) to (2.6717658 1.5425442 2.2913264) with tilt (-9.0392858e-15 -2.2322543e-05 -9.2638771e-15) triclinic box = (-2.6717658 -1.5425442 -2.2913264) to (2.6717658 1.5425442 2.2913264) with tilt (-9.0392858e-15 -2.2328132e-05 -9.2638771e-15) triclinic box = (-2.6717658 -1.5425442 -2.2913264) to (2.6717658 1.5425442 2.2913264) with tilt (-9.0392858e-15 -2.2328132e-05 -9.2661965e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569752 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011802646 estimated relative force accuracy = 3.5543317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.062496567 -3.2402283 4344.6342 4344.7451 13253.381 1.6296916e-09 0.19099375 1.2095958e-10 -74.721441 4287.8206 4287.93 13080.07 1.6083806e-09 0.18849617 1.1937782e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6724346 -1.5425442 -2.2913264) to (2.6724346 1.5425442 2.2913264) with tilt (-9.0392858e-15 -2.2328132e-05 -9.2661965e-15) triclinic box = (-2.6724346 -1.5429303 -2.2913264) to (2.6724346 1.5429303 2.2913264) with tilt (-9.0392858e-15 -2.2328132e-05 -9.2661965e-15) triclinic box = (-2.6724346 -1.5429303 -2.2919) to (2.6724346 1.5429303 2.2919) with tilt (-9.0392858e-15 -2.2328132e-05 -9.2661965e-15) triclinic box = (-2.6724346 -1.5429303 -2.2919) to (2.6724346 1.5429303 2.2919) with tilt (-9.0415485e-15 -2.2328132e-05 -9.2661965e-15) triclinic box = (-2.6724346 -1.5429303 -2.2919) to (2.6724346 1.5429303 2.2919) with tilt (-9.0415485e-15 -2.2333721e-05 -9.2661965e-15) triclinic box = (-2.6724346 -1.5429303 -2.2919) to (2.6724346 1.5429303 2.2919) with tilt (-9.0415485e-15 -2.2333721e-05 -9.268516e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568533 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011809013 estimated relative force accuracy = 3.5562491e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.049489424 -3.2402489 3372.2677 3372.3841 11093.108 1.8664385e-09 0.16778515 4.6434507e-10 -74.721914 3328.1695 3328.2844 10948.046 1.8420316e-09 0.16559107 4.5827295e-10 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6731034 -1.5429303 -2.2919) to (2.6731034 1.5429303 2.2919) with tilt (-9.0415485e-15 -2.2333721e-05 -9.268516e-15) triclinic box = (-2.6731034 -1.5433164 -2.2919) to (2.6731034 1.5433164 2.2919) with tilt (-9.0415485e-15 -2.2333721e-05 -9.268516e-15) triclinic box = (-2.6731034 -1.5433164 -2.2924735) to (2.6731034 1.5433164 2.2924735) with tilt (-9.0415485e-15 -2.2333721e-05 -9.268516e-15) triclinic box = (-2.6731034 -1.5433164 -2.2924735) to (2.6731034 1.5433164 2.2924735) with tilt (-9.0438111e-15 -2.2333721e-05 -9.268516e-15) triclinic box = (-2.6731034 -1.5433164 -2.2924735) to (2.6731034 1.5433164 2.2924735) with tilt (-9.0438111e-15 -2.233931e-05 -9.268516e-15) triclinic box = (-2.6731034 -1.5433164 -2.2924735) to (2.6731034 1.5433164 2.2924735) with tilt (-9.0438111e-15 -2.233931e-05 -9.2708354e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567315 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011815386 estimated relative force accuracy = 3.5581683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.036483215 -3.2402655 2405.121 2405.1693 8939.8257 1.7179267e-09 0.17448059 2.9743176e-10 -74.722299 2373.6699 2373.7176 8822.922 1.6954618e-09 0.17219895 2.9354232e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6737722 -1.5433164 -2.2924735) to (2.6737722 1.5433164 2.2924735) with tilt (-9.0438111e-15 -2.233931e-05 -9.2708354e-15) triclinic box = (-2.6737722 -1.5437025 -2.2924735) to (2.6737722 1.5437025 2.2924735) with tilt (-9.0438111e-15 -2.233931e-05 -9.2708354e-15) triclinic box = (-2.6737722 -1.5437025 -2.2930471) to (2.6737722 1.5437025 2.2930471) with tilt (-9.0438111e-15 -2.233931e-05 -9.2708354e-15) triclinic box = (-2.6737722 -1.5437025 -2.2930471) to (2.6737722 1.5437025 2.2930471) with tilt (-9.0460738e-15 -2.233931e-05 -9.2708354e-15) triclinic box = (-2.6737722 -1.5437025 -2.2930471) to (2.6737722 1.5437025 2.2930471) with tilt (-9.0460738e-15 -2.2344899e-05 -9.2708354e-15) triclinic box = (-2.6737722 -1.5437025 -2.2930471) to (2.6737722 1.5437025 2.2930471) with tilt (-9.0460738e-15 -2.2344899e-05 -9.2731549e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30132589 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016036034 estimated relative force accuracy = 4.8292039e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 580 0.023476401 -3.2402856 1440.2688 1440.3765 6789.9622 1.5512823e-09 0.18427909 4.0241965e-10 -74.722762 1421.4348 1421.541 6701.1717 1.5309966e-09 0.18186932 3.9715732e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.674441 -1.5437025 -2.2930471) to (2.674441 1.5437025 2.2930471) with tilt (-9.0460738e-15 -2.2344899e-05 -9.2731549e-15) triclinic box = (-2.674441 -1.5440887 -2.2930471) to (2.674441 1.5440887 2.2930471) with tilt (-9.0460738e-15 -2.2344899e-05 -9.2731549e-15) triclinic box = (-2.674441 -1.5440887 -2.2936206) to (2.674441 1.5440887 2.2936206) with tilt (-9.0460738e-15 -2.2344899e-05 -9.2731549e-15) triclinic box = (-2.674441 -1.5440887 -2.2936206) to (2.674441 1.5440887 2.2936206) with tilt (-9.0483364e-15 -2.2344899e-05 -9.2731549e-15) triclinic box = (-2.674441 -1.5440887 -2.2936206) to (2.674441 1.5440887 2.2936206) with tilt (-9.0483364e-15 -2.2350488e-05 -9.2731549e-15) triclinic box = (-2.674441 -1.5440887 -2.2936206) to (2.674441 1.5440887 2.2936206) with tilt (-9.0483364e-15 -2.2350488e-05 -9.2754743e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30564878 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001182815 estimated relative force accuracy = 3.5620122e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.010469386 -3.2402904 484.58384 484.6799 4648.5475 1.9099524e-09 0.18063186 7.7525799e-10 -74.722872 478.24707 478.34187 4587.7597 1.8849765e-09 0.17826979 7.6512015e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6751097 -1.5440887 -2.2936206) to (2.6751097 1.5440887 2.2936206) with tilt (-9.0483364e-15 -2.2350488e-05 -9.2754743e-15) triclinic box = (-2.6751097 -1.5444748 -2.2936206) to (2.6751097 1.5444748 2.2936206) with tilt (-9.0483364e-15 -2.2350488e-05 -9.2754743e-15) triclinic box = (-2.6751097 -1.5444748 -2.2941942) to (2.6751097 1.5444748 2.2941942) with tilt (-9.0483364e-15 -2.2350488e-05 -9.2754743e-15) triclinic box = (-2.6751097 -1.5444748 -2.2941942) to (2.6751097 1.5444748 2.2941942) with tilt (-9.0505991e-15 -2.2350488e-05 -9.2754743e-15) triclinic box = (-2.6751097 -1.5444748 -2.2941942) to (2.6751097 1.5444748 2.2941942) with tilt (-9.0505991e-15 -2.2356077e-05 -9.2754743e-15) triclinic box = (-2.6751097 -1.5444748 -2.2941942) to (2.6751097 1.5444748 2.2941942) with tilt (-9.0505991e-15 -2.2356077e-05 -9.2777938e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056366 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011834541 estimated relative force accuracy = 3.5639368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.0042873433 -3.240293 -468.0258 -467.97711 2512.3779 1.8316005e-09 0.17033689 2.5273902e-10 -74.722933 -461.90555 -461.8575 2479.5242 1.8076491e-09 0.16810944 2.4943401e-10 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6757785 -1.5444748 -2.2941942) to (2.6757785 1.5444748 2.2941942) with tilt (-9.0505991e-15 -2.2356077e-05 -9.2777938e-15) triclinic box = (-2.6757785 -1.5448609 -2.2941942) to (2.6757785 1.5448609 2.2941942) with tilt (-9.0505991e-15 -2.2356077e-05 -9.2777938e-15) triclinic box = (-2.6757785 -1.5448609 -2.2947677) to (2.6757785 1.5448609 2.2947677) with tilt (-9.0505991e-15 -2.2356077e-05 -9.2777938e-15) triclinic box = (-2.6757785 -1.5448609 -2.2947677) to (2.6757785 1.5448609 2.2947677) with tilt (-9.0528617e-15 -2.2356077e-05 -9.2777938e-15) triclinic box = (-2.6757785 -1.5448609 -2.2947677) to (2.6757785 1.5448609 2.2947677) with tilt (-9.0528617e-15 -2.2361666e-05 -9.2777938e-15) triclinic box = (-2.6757785 -1.5448609 -2.2947677) to (2.6757785 1.5448609 2.2947677) with tilt (-9.0528617e-15 -2.2361666e-05 -9.2801132e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30562442 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011840938 estimated relative force accuracy = 3.5658632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.01554483 -3.2402812 -1410.4517 -1410.3826 387.12741 1.9841545e-09 0.18002353 7.1722573e-10 -74.722659 -1392.0076 -1391.9394 382.06505 1.9582082e-09 0.17766941 7.0784676e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6764473 -1.5448609 -2.2947677) to (2.6764473 1.5448609 2.2947677) with tilt (-9.0528617e-15 -2.2361666e-05 -9.2801132e-15) triclinic box = (-2.6764473 -1.545247 -2.2947677) to (2.6764473 1.545247 2.2947677) with tilt (-9.0528617e-15 -2.2361666e-05 -9.2801132e-15) triclinic box = (-2.6764473 -1.545247 -2.2953412) to (2.6764473 1.545247 2.2953412) with tilt (-9.0528617e-15 -2.2361666e-05 -9.2801132e-15) triclinic box = (-2.6764473 -1.545247 -2.2953412) to (2.6764473 1.545247 2.2953412) with tilt (-9.0551244e-15 -2.2361666e-05 -9.2801132e-15) triclinic box = (-2.6764473 -1.545247 -2.2953412) to (2.6764473 1.545247 2.2953412) with tilt (-9.0551244e-15 -2.2367255e-05 -9.2801132e-15) triclinic box = (-2.6764473 -1.545247 -2.2953412) to (2.6764473 1.545247 2.2953412) with tilt (-9.0551244e-15 -2.2367255e-05 -9.2824327e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30561225 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001184734 estimated relative force accuracy = 3.5677914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.028550672 -3.240275 -2352.8082 -2352.7163 -1737.6184 1.804481e-09 0.15938717 6.0481621e-10 -74.722517 -2322.0412 -2321.9505 -1714.8961 1.7808843e-09 0.1573029 5.9690719e-10 Loop time of 8.71e-07 on 1 procs for 0 steps with 10 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: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6771161 -1.545247 -2.2953412) to (2.6771161 1.545247 2.2953412) with tilt (-9.0551244e-15 -2.2367255e-05 -9.2824327e-15) triclinic box = (-2.6771161 -1.5456331 -2.2953412) to (2.6771161 1.5456331 2.2953412) with tilt (-9.0551244e-15 -2.2367255e-05 -9.2824327e-15) triclinic box = (-2.6771161 -1.5456331 -2.2959148) to (2.6771161 1.5456331 2.2959148) with tilt (-9.0551244e-15 -2.2367255e-05 -9.2824327e-15) triclinic box = (-2.6771161 -1.5456331 -2.2959148) to (2.6771161 1.5456331 2.2959148) with tilt (-9.057387e-15 -2.2367255e-05 -9.2824327e-15) triclinic box = (-2.6771161 -1.5456331 -2.2959148) to (2.6771161 1.5456331 2.2959148) with tilt (-9.057387e-15 -2.2372844e-05 -9.2824327e-15) triclinic box = (-2.6771161 -1.5456331 -2.2959148) to (2.6771161 1.5456331 2.2959148) with tilt (-9.057387e-15 -2.2372844e-05 -9.2847521e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30560007 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011853749 estimated relative force accuracy = 3.5697214e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.041556301 -3.2402649 -3290.5576 -3290.4992 -3856.0882 1.9234873e-09 0.16678915 3.6477992e-10 -74.722284 -3247.5278 -3247.4702 -3805.6631 1.8983344e-09 0.16460809 3.6000979e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 10 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6777848 -1.5456331 -2.2959148) to (2.6777848 1.5456331 2.2959148) with tilt (-9.057387e-15 -2.2372844e-05 -9.2847521e-15) triclinic box = (-2.6777848 -1.5460193 -2.2959148) to (2.6777848 1.5460193 2.2959148) with tilt (-9.057387e-15 -2.2372844e-05 -9.2847521e-15) triclinic box = (-2.6777848 -1.5460193 -2.2964883) to (2.6777848 1.5460193 2.2964883) with tilt (-9.057387e-15 -2.2372844e-05 -9.2847521e-15) triclinic box = (-2.6777848 -1.5460193 -2.2964883) to (2.6777848 1.5460193 2.2964883) with tilt (-9.0596497e-15 -2.2372844e-05 -9.2847521e-15) triclinic box = (-2.6777848 -1.5460193 -2.2964883) to (2.6777848 1.5460193 2.2964883) with tilt (-9.0596497e-15 -2.2378433e-05 -9.2847521e-15) triclinic box = (-2.6777848 -1.5460193 -2.2964883) to (2.6777848 1.5460193 2.2964883) with tilt (-9.0596497e-15 -2.2378433e-05 -9.2870715e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3055879 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011860164 estimated relative force accuracy = 3.5716531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.054559796 -3.2402487 -4223.2481 -4223.1921 -5968.483 1.6876751e-09 0.16768974 1.0944093e-10 -74.72191 -4168.0218 -4167.9666 -5890.4347 1.6656059e-09 0.1654969 1.080098e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6784536 -1.5460193 -2.2964883) to (2.6784536 1.5460193 2.2964883) with tilt (-9.0596497e-15 -2.2378433e-05 -9.2870715e-15) triclinic box = (-2.6784536 -1.5464054 -2.2964883) to (2.6784536 1.5464054 2.2964883) with tilt (-9.0596497e-15 -2.2378433e-05 -9.2870715e-15) triclinic box = (-2.6784536 -1.5464054 -2.2970619) to (2.6784536 1.5464054 2.2970619) with tilt (-9.0596497e-15 -2.2378433e-05 -9.2870715e-15) triclinic box = (-2.6784536 -1.5464054 -2.2970619) to (2.6784536 1.5464054 2.2970619) with tilt (-9.0619123e-15 -2.2378433e-05 -9.2870715e-15) triclinic box = (-2.6784536 -1.5464054 -2.2970619) to (2.6784536 1.5464054 2.2970619) with tilt (-9.0619123e-15 -2.2384022e-05 -9.2870715e-15) triclinic box = (-2.6784536 -1.5464054 -2.2970619) to (2.6784536 1.5464054 2.2970619) with tilt (-9.0619123e-15 -2.2384022e-05 -9.289391e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557573 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011866585 estimated relative force accuracy = 3.5735867e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.067564655 -3.2402303 -5151.2078 -5151.1332 -8075.2384 1.9483461e-09 0.16353253 5.8235783e-10 -74.721486 -5083.8468 -5083.7732 -7969.6407 1.9228681e-09 0.16139406 5.7474249e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6791224 -1.5464054 -2.2970619) to (2.6791224 1.5464054 2.2970619) with tilt (-9.0619123e-15 -2.2384022e-05 -9.289391e-15) triclinic box = (-2.6791224 -1.5467915 -2.2970619) to (2.6791224 1.5467915 2.2970619) with tilt (-9.0619123e-15 -2.2384022e-05 -9.289391e-15) triclinic box = (-2.6791224 -1.5467915 -2.2976354) to (2.6791224 1.5467915 2.2976354) with tilt (-9.0619123e-15 -2.2384022e-05 -9.289391e-15) triclinic box = (-2.6791224 -1.5467915 -2.2976354) to (2.6791224 1.5467915 2.2976354) with tilt (-9.064175e-15 -2.2384022e-05 -9.289391e-15) triclinic box = (-2.6791224 -1.5467915 -2.2976354) to (2.6791224 1.5467915 2.2976354) with tilt (-9.064175e-15 -2.2389611e-05 -9.289391e-15) triclinic box = (-2.6791224 -1.5467915 -2.2976354) to (2.6791224 1.5467915 2.2976354) with tilt (-9.064175e-15 -2.2389611e-05 -9.2917104e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556356 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011873011 estimated relative force accuracy = 3.575522e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.080568838 -3.2402063 -6074.1653 -6074.0882 -10176.427 1.6992593e-09 0.17146828 5.6831391e-10 -74.720934 -5994.7351 -5994.659 -10043.353 1.6770385e-09 0.16922603 5.6088223e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6797912 -1.5467915 -2.2976354) to (2.6797912 1.5467915 2.2976354) with tilt (-9.064175e-15 -2.2389611e-05 -9.2917104e-15) triclinic box = (-2.6797912 -1.5471776 -2.2976354) to (2.6797912 1.5471776 2.2976354) with tilt (-9.064175e-15 -2.2389611e-05 -9.2917104e-15) triclinic box = (-2.6797912 -1.5471776 -2.298209) to (2.6797912 1.5471776 2.298209) with tilt (-9.064175e-15 -2.2389611e-05 -9.2917104e-15) triclinic box = (-2.6797912 -1.5471776 -2.298209) to (2.6797912 1.5471776 2.298209) with tilt (-9.0664376e-15 -2.2389611e-05 -9.2917104e-15) triclinic box = (-2.6797912 -1.5471776 -2.298209) to (2.6797912 1.5471776 2.298209) with tilt (-9.0664376e-15 -2.23952e-05 -9.2917104e-15) triclinic box = (-2.6797912 -1.5471776 -2.298209) to (2.6797912 1.5471776 2.298209) with tilt (-9.0664376e-15 -2.23952e-05 -9.2940299e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30555139 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011879444 estimated relative force accuracy = 3.5774592e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.093572467 -3.2401767 -6992.241 -6992.1544 -12271.11 1.7652796e-09 0.17186159 3.6637271e-10 -74.720251 -6900.8053 -6900.7199 -12110.644 1.7421955e-09 0.1696142 3.6158175e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6804599 -1.5471776 -2.298209) to (2.6804599 1.5471776 2.298209) with tilt (-9.0664376e-15 -2.23952e-05 -9.2940299e-15) triclinic box = (-2.6804599 -1.5475637 -2.298209) to (2.6804599 1.5475637 2.298209) with tilt (-9.0664376e-15 -2.23952e-05 -9.2940299e-15) triclinic box = (-2.6804599 -1.5475637 -2.2987825) to (2.6804599 1.5475637 2.2987825) with tilt (-9.0664376e-15 -2.23952e-05 -9.2940299e-15) triclinic box = (-2.6804599 -1.5475637 -2.2987825) to (2.6804599 1.5475637 2.2987825) with tilt (-9.0687003e-15 -2.23952e-05 -9.2940299e-15) triclinic box = (-2.6804599 -1.5475637 -2.2987825) to (2.6804599 1.5475637 2.2987825) with tilt (-9.0687003e-15 -2.2400789e-05 -9.2940299e-15) triclinic box = (-2.6804599 -1.5475637 -2.2987825) to (2.6804599 1.5475637 2.2987825) with tilt (-9.0687003e-15 -2.2400789e-05 -9.2963493e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30553923 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011885882 estimated relative force accuracy = 3.5793981e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.10657538 -3.240143 -7905.6458 -7905.5998 -14360.369 1.9289937e-09 0.14884415 4.631701e-10 -74.719474 -7802.2658 -7802.2204 -14172.582 1.9037688e-09 0.14689775 4.5711334e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6811287 -1.5475637 -2.2987825) to (2.6811287 1.5475637 2.2987825) with tilt (-9.0687003e-15 -2.2400789e-05 -9.2963493e-15) triclinic box = (-2.6811287 -1.5479498 -2.2987825) to (2.6811287 1.5479498 2.2987825) with tilt (-9.0687003e-15 -2.2400789e-05 -9.2963493e-15) triclinic box = (-2.6811287 -1.5479498 -2.2993561) to (2.6811287 1.5479498 2.2993561) with tilt (-9.0687003e-15 -2.2400789e-05 -9.2963493e-15) triclinic box = (-2.6811287 -1.5479498 -2.2993561) to (2.6811287 1.5479498 2.2993561) with tilt (-9.0709629e-15 -2.2400789e-05 -9.2963493e-15) triclinic box = (-2.6811287 -1.5479498 -2.2993561) to (2.6811287 1.5479498 2.2993561) with tilt (-9.0709629e-15 -2.2406378e-05 -9.2963493e-15) triclinic box = (-2.6811287 -1.5479498 -2.2993561) to (2.6811287 1.5479498 2.2993561) with tilt (-9.0709629e-15 -2.2406378e-05 -9.2986688e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30552707 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011892326 estimated relative force accuracy = 3.5813388e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.11957859 -3.2401055 -8814.1631 -8814.107 -16443.738 1.8863623e-09 0.15388311 1.1374319e-09 -74.718609 -8698.9026 -8698.8473 -16228.707 1.8616949e-09 0.15187082 1.122558e-09 Loop time of 8.32e-07 on 1 procs for 0 steps with 10 atoms 240.4% 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 | | 8.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6817975 -1.5479498 -2.2993561) to (2.6817975 1.5479498 2.2993561) with tilt (-9.0709629e-15 -2.2406378e-05 -9.2986688e-15) triclinic box = (-2.6817975 -1.548336 -2.2993561) to (2.6817975 1.548336 2.2993561) with tilt (-9.0709629e-15 -2.2406378e-05 -9.2986688e-15) triclinic box = (-2.6817975 -1.548336 -2.2999296) to (2.6817975 1.548336 2.2999296) with tilt (-9.0709629e-15 -2.2406378e-05 -9.2986688e-15) triclinic box = (-2.6817975 -1.548336 -2.2999296) to (2.6817975 1.548336 2.2999296) with tilt (-9.0732256e-15 -2.2406378e-05 -9.2986688e-15) triclinic box = (-2.6817975 -1.548336 -2.2999296) to (2.6817975 1.548336 2.2999296) with tilt (-9.0732256e-15 -2.2411967e-05 -9.2986688e-15) triclinic box = (-2.6817975 -1.548336 -2.2999296) to (2.6817975 1.548336 2.2999296) with tilt (-9.0732256e-15 -2.2411967e-05 -9.3009882e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3055149 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011898777 estimated relative force accuracy = 3.5832813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.13258099 -3.2400632 -9718.0386 -9718.0032 -18521.624 2.294309e-09 0.15436124 1.5844542e-09 -74.717634 -9590.9584 -9590.9234 -18279.421 2.2643069e-09 0.1523427 1.5637348e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6824663 -1.548336 -2.2999296) to (2.6824663 1.548336 2.2999296) with tilt (-9.0732256e-15 -2.2411967e-05 -9.3009882e-15) triclinic box = (-2.6824663 -1.5487221 -2.2999296) to (2.6824663 1.5487221 2.2999296) with tilt (-9.0732256e-15 -2.2411967e-05 -9.3009882e-15) triclinic box = (-2.6824663 -1.5487221 -2.3005032) to (2.6824663 1.5487221 2.3005032) with tilt (-9.0732256e-15 -2.2411967e-05 -9.3009882e-15) triclinic box = (-2.6824663 -1.5487221 -2.3005032) to (2.6824663 1.5487221 2.3005032) with tilt (-9.0754882e-15 -2.2411967e-05 -9.3009882e-15) triclinic box = (-2.6824663 -1.5487221 -2.3005032) to (2.6824663 1.5487221 2.3005032) with tilt (-9.0754882e-15 -2.2417556e-05 -9.3009882e-15) triclinic box = (-2.6824663 -1.5487221 -2.3005032) to (2.6824663 1.5487221 2.3005032) with tilt (-9.0754882e-15 -2.2417556e-05 -9.3033077e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30118189 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016156858 estimated relative force accuracy = 4.8655897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 580 0.14558269 -3.2400163 -10618.468 -10618.434 -20593.814 2.4659537e-09 0.15252801 1.9831743e-09 -74.716551 -10479.613 -10479.579 -20324.514 2.4337071e-09 0.15053345 1.9572408e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6831351 -1.5487221 -2.3005032) to (2.6831351 1.5487221 2.3005032) with tilt (-9.0754882e-15 -2.2417556e-05 -9.3033077e-15) triclinic box = (-2.6831351 -1.5491082 -2.3005032) to (2.6831351 1.5491082 2.3005032) with tilt (-9.0754882e-15 -2.2417556e-05 -9.3033077e-15) triclinic box = (-2.6831351 -1.5491082 -2.3010767) to (2.6831351 1.5491082 2.3010767) with tilt (-9.0754882e-15 -2.2417556e-05 -9.3033077e-15) triclinic box = (-2.6831351 -1.5491082 -2.3010767) to (2.6831351 1.5491082 2.3010767) with tilt (-9.0777509e-15 -2.2417556e-05 -9.3033077e-15) triclinic box = (-2.6831351 -1.5491082 -2.3010767) to (2.6831351 1.5491082 2.3010767) with tilt (-9.0777509e-15 -2.2423145e-05 -9.3033077e-15) triclinic box = (-2.6831351 -1.5491082 -2.3010767) to (2.6831351 1.5491082 2.3010767) with tilt (-9.0777509e-15 -2.2423145e-05 -9.3056271e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30549058 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011911695 estimated relative force accuracy = 3.5871716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.15858548 -3.2399628 -11511.02 -11510.943 -22659.525 2.465641e-09 0.1520069 2.2131005e-09 -74.715317 -11360.494 -11360.418 -22363.212 2.4333984e-09 0.15001915 2.1841604e-09 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6838038 -1.5491082 -2.3010767) to (2.6838038 1.5491082 2.3010767) with tilt (-9.0777509e-15 -2.2423145e-05 -9.3056271e-15) triclinic box = (-2.6838038 -1.5494943 -2.3010767) to (2.6838038 1.5494943 2.3010767) with tilt (-9.0777509e-15 -2.2423145e-05 -9.3056271e-15) triclinic box = (-2.6838038 -1.5494943 -2.3016503) to (2.6838038 1.5494943 2.3016503) with tilt (-9.0777509e-15 -2.2423145e-05 -9.3056271e-15) triclinic box = (-2.6838038 -1.5494943 -2.3016503) to (2.6838038 1.5494943 2.3016503) with tilt (-9.0800135e-15 -2.2423145e-05 -9.3056271e-15) triclinic box = (-2.6838038 -1.5494943 -2.3016503) to (2.6838038 1.5494943 2.3016503) with tilt (-9.0800135e-15 -2.2428734e-05 -9.3056271e-15) triclinic box = (-2.6838038 -1.5494943 -2.3016503) to (2.6838038 1.5494943 2.3016503) with tilt (-9.0800135e-15 -2.2428734e-05 -9.3079466e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30115973 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016175559 estimated relative force accuracy = 4.8712214e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 580 0.1715858 -3.2399079 -12402.073 -12401.996 -24720.871 2.4213968e-09 0.1586487 2.252556e-09 -74.714052 -12239.894 -12239.818 -24397.603 2.3897328e-09 0.15657409 2.2231e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6844726 -1.5494943 -2.3016503) to (2.6844726 1.5494943 2.3016503) with tilt (-9.0800135e-15 -2.2428734e-05 -9.3079466e-15) triclinic box = (-2.6844726 -1.5498804 -2.3016503) to (2.6844726 1.5498804 2.3016503) with tilt (-9.0800135e-15 -2.2428734e-05 -9.3079466e-15) triclinic box = (-2.6844726 -1.5498804 -2.3022238) to (2.6844726 1.5498804 2.3022238) with tilt (-9.0800135e-15 -2.2428734e-05 -9.3079466e-15) triclinic box = (-2.6844726 -1.5498804 -2.3022238) to (2.6844726 1.5498804 2.3022238) with tilt (-9.0822762e-15 -2.2428734e-05 -9.3079466e-15) triclinic box = (-2.6844726 -1.5498804 -2.3022238) to (2.6844726 1.5498804 2.3022238) with tilt (-9.0822762e-15 -2.2434323e-05 -9.3079466e-15) triclinic box = (-2.6844726 -1.5498804 -2.3022238) to (2.6844726 1.5498804 2.3022238) with tilt (-9.0822762e-15 -2.2434323e-05 -9.310266e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30546627 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011924637 estimated relative force accuracy = 3.5910691e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.18458753 -3.2398465 -13285.966 -13285.91 -26774.682 2.3762246e-09 0.1472745 1.9711308e-09 -74.712635 -13112.229 -13112.174 -26424.557 2.3451513e-09 0.14534863 1.9453549e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6851414 -1.5498804 -2.3022238) to (2.6851414 1.5498804 2.3022238) with tilt (-9.0822762e-15 -2.2434323e-05 -9.310266e-15) triclinic box = (-2.6851414 -1.5502666 -2.3022238) to (2.6851414 1.5502666 2.3022238) with tilt (-9.0822762e-15 -2.2434323e-05 -9.310266e-15) triclinic box = (-2.6851414 -1.5502666 -2.3027974) to (2.6851414 1.5502666 2.3027974) with tilt (-9.0822762e-15 -2.2434323e-05 -9.310266e-15) triclinic box = (-2.6851414 -1.5502666 -2.3027974) to (2.6851414 1.5502666 2.3027974) with tilt (-9.0845388e-15 -2.2434323e-05 -9.310266e-15) triclinic box = (-2.6851414 -1.5502666 -2.3027974) to (2.6851414 1.5502666 2.3027974) with tilt (-9.0845388e-15 -2.2439912e-05 -9.310266e-15) triclinic box = (-2.6851414 -1.5502666 -2.3027974) to (2.6851414 1.5502666 2.3027974) with tilt (-9.0845388e-15 -2.2439912e-05 -9.3125855e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30113757 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016194289 estimated relative force accuracy = 4.8768621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 580 0.19758841 -3.2397785 -14166.681 -14166.642 -28824.35 2.6952826e-09 0.15792116 1.9090677e-09 -74.711067 -13981.428 -13981.388 -28447.421 2.6600371e-09 0.15585606 1.8841033e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6858102 -1.5502666 -2.3027974) to (2.6858102 1.5502666 2.3027974) with tilt (-9.0845388e-15 -2.2439912e-05 -9.3125855e-15) triclinic box = (-2.6858102 -1.5506527 -2.3027974) to (2.6858102 1.5506527 2.3027974) with tilt (-9.0845388e-15 -2.2439912e-05 -9.3125855e-15) triclinic box = (-2.6858102 -1.5506527 -2.3033709) to (2.6858102 1.5506527 2.3033709) with tilt (-9.0845388e-15 -2.2439912e-05 -9.3125855e-15) triclinic box = (-2.6858102 -1.5506527 -2.3033709) to (2.6858102 1.5506527 2.3033709) with tilt (-9.0868015e-15 -2.2439912e-05 -9.3125855e-15) triclinic box = (-2.6858102 -1.5506527 -2.3033709) to (2.6858102 1.5506527 2.3033709) with tilt (-9.0868015e-15 -2.2445501e-05 -9.3125855e-15) triclinic box = (-2.6858102 -1.5506527 -2.3033709) to (2.6858102 1.5506527 2.3033709) with tilt (-9.0868015e-15 -2.2445501e-05 -9.3149049e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30544196 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011937603 estimated relative force accuracy = 3.5949737e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.21058893 -3.23971 -15041.31 -15041.238 -30867.611 2.4836937e-09 0.14749352 1.6837325e-09 -74.709487 -14844.619 -14844.548 -30463.964 2.4512151e-09 0.14556479 1.6617148e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6864789 -1.5506527 -2.3033709) to (2.6864789 1.5506527 2.3033709) with tilt (-9.0868015e-15 -2.2445501e-05 -9.3149049e-15) triclinic box = (-2.6864789 -1.5510388 -2.3033709) to (2.6864789 1.5510388 2.3033709) with tilt (-9.0868015e-15 -2.2445501e-05 -9.3149049e-15) triclinic box = (-2.6864789 -1.5510388 -2.3039445) to (2.6864789 1.5510388 2.3039445) with tilt (-9.0868015e-15 -2.2445501e-05 -9.3149049e-15) triclinic box = (-2.6864789 -1.5510388 -2.3039445) to (2.6864789 1.5510388 2.3039445) with tilt (-9.0890641e-15 -2.2445501e-05 -9.3149049e-15) triclinic box = (-2.6864789 -1.5510388 -2.3039445) to (2.6864789 1.5510388 2.3039445) with tilt (-9.0890641e-15 -2.245109e-05 -9.3149049e-15) triclinic box = (-2.6864789 -1.5510388 -2.3039445) to (2.6864789 1.5510388 2.3039445) with tilt (-9.0890641e-15 -2.245109e-05 -9.3172244e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30542981 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011944095 estimated relative force accuracy = 3.5969287e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.22358893 -3.2396349 -15912.246 -15912.214 -32904.951 2.4167615e-09 0.15607307 1.742971e-09 -74.707756 -15704.166 -15704.134 -32474.662 2.3851581e-09 0.15403214 1.7201787e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6871477 -1.5510388 -2.3039445) to (2.6871477 1.5510388 2.3039445) with tilt (-9.0890641e-15 -2.245109e-05 -9.3172244e-15) triclinic box = (-2.6871477 -1.5514249 -2.3039445) to (2.6871477 1.5514249 2.3039445) with tilt (-9.0890641e-15 -2.245109e-05 -9.3172244e-15) triclinic box = (-2.6871477 -1.5514249 -2.304518) to (2.6871477 1.5514249 2.304518) with tilt (-9.0890641e-15 -2.245109e-05 -9.3172244e-15) triclinic box = (-2.6871477 -1.5514249 -2.304518) to (2.6871477 1.5514249 2.304518) with tilt (-9.0913268e-15 -2.245109e-05 -9.3172244e-15) triclinic box = (-2.6871477 -1.5514249 -2.304518) to (2.6871477 1.5514249 2.304518) with tilt (-9.0913268e-15 -2.2456679e-05 -9.3172244e-15) triclinic box = (-2.6871477 -1.5514249 -2.304518) to (2.6871477 1.5514249 2.304518) with tilt (-9.0913268e-15 -2.2456679e-05 -9.3195438e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30541767 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011950593 estimated relative force accuracy = 3.5988855e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.2365887 -3.2395402 -16770.617 -16770.573 -34936.766 2.4154294e-09 0.15592291 1.9505958e-09 -74.705572 -16551.312 -16551.268 -34479.907 2.3838435e-09 0.15388395 1.9250884e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6878165 -1.5514249 -2.304518) to (2.6878165 1.5514249 2.304518) with tilt (-9.0913268e-15 -2.2456679e-05 -9.3195438e-15) triclinic box = (-2.6878165 -1.551811 -2.304518) to (2.6878165 1.551811 2.304518) with tilt (-9.0913268e-15 -2.2456679e-05 -9.3195438e-15) triclinic box = (-2.6878165 -1.551811 -2.3050916) to (2.6878165 1.551811 2.3050916) with tilt (-9.0913268e-15 -2.2456679e-05 -9.3195438e-15) triclinic box = (-2.6878165 -1.551811 -2.3050916) to (2.6878165 1.551811 2.3050916) with tilt (-9.0935894e-15 -2.2456679e-05 -9.3195438e-15) triclinic box = (-2.6878165 -1.551811 -2.3050916) to (2.6878165 1.551811 2.3050916) with tilt (-9.0935894e-15 -2.2462268e-05 -9.3195438e-15) triclinic box = (-2.6878165 -1.551811 -2.3050916) to (2.6878165 1.551811 2.3050916) with tilt (-9.0935894e-15 -2.2462268e-05 -9.3218633e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30540552 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011957096 estimated relative force accuracy = 3.600844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.24958847 -3.2394568 -17632.203 -17632.183 -36963.467 2.5068105e-09 0.14935324 2.0202237e-09 -74.703649 -17401.632 -17401.612 -36480.106 2.4740296e-09 0.14740019 1.9938057e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6884853 -1.551811 -2.3050916) to (2.6884853 1.551811 2.3050916) with tilt (-9.0935894e-15 -2.2462268e-05 -9.3218633e-15) triclinic box = (-2.6884853 -1.5521971 -2.3050916) to (2.6884853 1.5521971 2.3050916) with tilt (-9.0935894e-15 -2.2462268e-05 -9.3218633e-15) triclinic box = (-2.6884853 -1.5521971 -2.3056651) to (2.6884853 1.5521971 2.3056651) with tilt (-9.0935894e-15 -2.2462268e-05 -9.3218633e-15) triclinic box = (-2.6884853 -1.5521971 -2.3056651) to (2.6884853 1.5521971 2.3056651) with tilt (-9.0958521e-15 -2.2462268e-05 -9.3218633e-15) triclinic box = (-2.6884853 -1.5521971 -2.3056651) to (2.6884853 1.5521971 2.3056651) with tilt (-9.0958521e-15 -2.2467857e-05 -9.3218633e-15) triclinic box = (-2.6884853 -1.5521971 -2.3056651) to (2.6884853 1.5521971 2.3056651) with tilt (-9.0958521e-15 -2.2467857e-05 -9.3241827e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30539337 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011963606 estimated relative force accuracy = 3.6028043e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 580 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 580 0.26258713 -3.2393682 -18489.316 -18489.302 -38984.524 2.4897365e-09 0.14445521 2.3578832e-09 -74.701605 -18247.536 -18247.522 -38474.734 2.4571789e-09 0.14256621 2.3270498e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 518.58704924644086987 found at scale 1 at step number 0 Changing box ... triclinic box = (-2.6751097 -1.5521971 -2.3056651) to (2.6751097 1.5521971 2.3056651) with tilt (-9.0958521e-15 -2.2467857e-05 -9.3241827e-15) triclinic box = (-2.6751097 -1.5444748 -2.3056651) to (2.6751097 1.5444748 2.3056651) with tilt (-9.0958521e-15 -2.2467857e-05 -9.3241827e-15) triclinic box = (-2.6751097 -1.5444748 -2.2941942) to (2.6751097 1.5444748 2.2941942) with tilt (-9.0958521e-15 -2.2467857e-05 -9.3241827e-15) triclinic box = (-2.6751097 -1.5444748 -2.2941942) to (2.6751097 1.5444748 2.2941942) with tilt (-9.0505991e-15 -2.2467857e-05 -9.3241827e-15) triclinic box = (-2.6751097 -1.5444748 -2.2941942) to (2.6751097 1.5444748 2.2941942) with tilt (-9.0505991e-15 -2.2356077e-05 -9.3241827e-15) triclinic box = (-2.6751097 -1.5444748 -2.2941942) to (2.6751097 1.5444748 2.2941942) with tilt (-9.0505991e-15 -2.2356077e-05 -9.2777938e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056366 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011834541 estimated relative force accuracy = 3.5639368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 580 Per MPI rank memory allocation (min/avg/max) = 8.062 | 8.062 | 8.062 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 580 0 -3.240293 -468.0258 -467.97711 2512.3779 2.8488542e-09 0.17033688 2.9396427e-09 -74.722933 -461.90555 -461.8575 2479.5242 2.8116005e-09 0.16810943 2.9012018e-09 587 0 -3.2402966 -9.2778917 -9.2847165 143.44246 -8.6781763e-11 0.049040558 6.1896549e-10 -74.723016 -9.1565671 -9.1633028 141.5667 -8.5646941e-11 0.048399267 6.1087144e-10 Loop time of 0.0125197 on 1 procs for 7 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.7229332026863 -74.7230160064736 -74.7230160064736 Force two-norm initial, final = 2.832308 0.15365851 Force max component initial, final = 2.7386383 0.15298902 Final line search alpha, max atom move = 2.6763112e-06 4.0944623e-07 Iterations, force evaluations = 7 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0042769 | 0.0042769 | 0.0042769 | 0.0 | 34.16 Bond | 1.0201e-05 | 1.0201e-05 | 1.0201e-05 | 0.0 | 0.08 Kspace | 0.0027535 | 0.0027535 | 0.0027535 | 0.0 | 21.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050913 | 0.00050913 | 0.00050913 | 0.0 | 4.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.77e-06 | 4.77e-06 | 4.77e-06 | 0.0 | 0.04 Other | | 0.004965 | | | 39.66 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 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) = 0.30563471 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011837091 estimated relative force accuracy = 3.5647049e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 587 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) = 6.937 | 6.937 | 6.937 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 587 0.023351125 -3.2402966 -9.2782779 -9.2851015 140.24978 -2.0395888e-10 0.048576109 7.5418649e-10 -74.723016 -9.1569483 -9.1636827 138.41577 -2.0129176e-10 0.047940893 7.443242e-10 602 0.0030413057 -3.2402996 115.64907 115.69815 2298.4416 -1.7521744e-10 0.12896262 -1.2434604e-10 -74.723084 114.13675 114.18519 2268.3855 -1.7292617e-10 0.12727621 -1.2272e-10 Loop time of 0.00495187 on 1 procs for 15 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7230160114661 -74.7230827630536 -74.7230842153037 Force two-norm initial, final = 1.2840989 0.18708662 Force max component initial, final = 0.53848973 0.070134176 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026434 | 0.0026434 | 0.0026434 | 0.0 | 53.38 Bond | 7.785e-06 | 7.785e-06 | 7.785e-06 | 0.0 | 0.16 Kspace | 0.0018836 | 0.0018836 | 0.0018836 | 0.0 | 38.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034712 | 0.00034712 | 0.00034712 | 0.0 | 7.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.992e-05 | | | 1.41 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 16 =========================== Changing box ... triclinic box = (-2.6609855 -1.5440404 -2.2951603) to (2.6609855 1.5440404 2.2951603) with tilt (1.1783526e-15 -2.176745e-05 -6.3713974e-15) triclinic box = (-2.6609855 -1.5363202 -2.2951603) to (2.6609855 1.5363202 2.2951603) with tilt (1.1783526e-15 -2.176745e-05 -6.3713974e-15) triclinic box = (-2.6609855 -1.5363202 -2.2836845) to (2.6609855 1.5363202 2.2836845) with tilt (1.1783526e-15 -2.176745e-05 -6.3713974e-15) triclinic box = (-2.6609855 -1.5363202 -2.2836845) to (2.6609855 1.5363202 2.2836845) with tilt (1.1724608e-15 -2.176745e-05 -6.3713974e-15) triclinic box = (-2.6609855 -1.5363202 -2.2836845) to (2.6609855 1.5363202 2.2836845) with tilt (1.1724608e-15 -2.1658613e-05 -6.3713974e-15) triclinic box = (-2.6609855 -1.5363202 -2.2836845) to (2.6609855 1.5363202 2.2836845) with tilt (1.1724608e-15 -2.1658613e-05 -6.3395404e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30587863 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011710364 estimated relative force accuracy = 3.5265414e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.25750974 -3.2393274 20157.732 20157.831 46202.714 -2.6838333e-10 0.15466462 8.9450327e-11 -74.700666 19894.135 19894.232 45598.533 -2.6487376e-10 0.15264211 8.8280609e-11 Loop time of 7.51e-07 on 1 procs for 0 steps with 10 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.661654 -1.5363202 -2.2836845) to (2.661654 1.5363202 2.2836845) with tilt (1.1724608e-15 -2.1658613e-05 -6.3395404e-15) triclinic box = (-2.661654 -1.5367062 -2.2836845) to (2.661654 1.5367062 2.2836845) with tilt (1.1724608e-15 -2.1658613e-05 -6.3395404e-15) triclinic box = (-2.661654 -1.5367062 -2.2842583) to (2.661654 1.5367062 2.2842583) with tilt (1.1724608e-15 -2.1658613e-05 -6.3395404e-15) triclinic box = (-2.661654 -1.5367062 -2.2842583) to (2.661654 1.5367062 2.2842583) with tilt (1.1727554e-15 -2.1658613e-05 -6.3395404e-15) triclinic box = (-2.661654 -1.5367062 -2.2842583) to (2.661654 1.5367062 2.2842583) with tilt (1.1727554e-15 -2.1664054e-05 -6.3395404e-15) triclinic box = (-2.661654 -1.5367062 -2.2842583) to (2.661654 1.5367062 2.2842583) with tilt (1.1727554e-15 -2.1664054e-05 -6.3411332e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30586641 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011716644 estimated relative force accuracy = 3.5284325e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.24449675 -3.2394272 19103.628 19103.673 43947.234 -1.4171305e-10 0.14172577 2.1610367e-10 -74.702967 18853.815 18853.859 43372.547 -1.398599e-10 0.13987246 2.1327774e-10 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6623226 -1.5367062 -2.2842583) to (2.6623226 1.5367062 2.2842583) with tilt (1.1727554e-15 -2.1664054e-05 -6.3411332e-15) triclinic box = (-2.6623226 -1.5370922 -2.2842583) to (2.6623226 1.5370922 2.2842583) with tilt (1.1727554e-15 -2.1664054e-05 -6.3411332e-15) triclinic box = (-2.6623226 -1.5370922 -2.2848321) to (2.6623226 1.5370922 2.2848321) with tilt (1.1727554e-15 -2.1664054e-05 -6.3411332e-15) triclinic box = (-2.6623226 -1.5370922 -2.2848321) to (2.6623226 1.5370922 2.2848321) with tilt (1.17305e-15 -2.1664054e-05 -6.3411332e-15) triclinic box = (-2.6623226 -1.5370922 -2.2848321) to (2.6623226 1.5370922 2.2848321) with tilt (1.17305e-15 -2.1669496e-05 -6.3411332e-15) triclinic box = (-2.6623226 -1.5370922 -2.2848321) to (2.6623226 1.5370922 2.2848321) with tilt (1.17305e-15 -2.1669496e-05 -6.3427261e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058542 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011722929 estimated relative force accuracy = 3.5303254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.23148347 -3.2395211 18055.079 18055.163 41697.848 -6.8631299e-11 0.14083039 9.2122628e-12 -74.705133 17818.977 17819.06 41152.577 -6.7733826e-11 0.13898879 9.0917965e-12 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6629912 -1.5370922 -2.2848321) to (2.6629912 1.5370922 2.2848321) with tilt (1.17305e-15 -2.1669496e-05 -6.3427261e-15) triclinic box = (-2.6629912 -1.5374782 -2.2848321) to (2.6629912 1.5374782 2.2848321) with tilt (1.17305e-15 -2.1669496e-05 -6.3427261e-15) triclinic box = (-2.6629912 -1.5374782 -2.2854059) to (2.6629912 1.5374782 2.2854059) with tilt (1.17305e-15 -2.1669496e-05 -6.3427261e-15) triclinic box = (-2.6629912 -1.5374782 -2.2854059) to (2.6629912 1.5374782 2.2854059) with tilt (1.1733446e-15 -2.1669496e-05 -6.3427261e-15) triclinic box = (-2.6629912 -1.5374782 -2.2854059) to (2.6629912 1.5374782 2.2854059) with tilt (1.1733446e-15 -2.1674938e-05 -6.3427261e-15) triclinic box = (-2.6629912 -1.5374782 -2.2854059) to (2.6629912 1.5374782 2.2854059) with tilt (1.1733446e-15 -2.1674938e-05 -6.3443189e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.305842 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011729221 estimated relative force accuracy = 3.53222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.21847149 -3.2396072 17012.419 17012.504 39455.249 -3.2320866e-10 0.13100426 -2.0474408e-10 -74.707117 16789.952 16790.036 38939.303 -3.1898214e-10 0.12929115 -2.0206669e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6636598 -1.5374782 -2.2854059) to (2.6636598 1.5374782 2.2854059) with tilt (1.1733446e-15 -2.1674938e-05 -6.3443189e-15) triclinic box = (-2.6636598 -1.5378642 -2.2854059) to (2.6636598 1.5378642 2.2854059) with tilt (1.1733446e-15 -2.1674938e-05 -6.3443189e-15) triclinic box = (-2.6636598 -1.5378642 -2.2859797) to (2.6636598 1.5378642 2.2859797) with tilt (1.1733446e-15 -2.1674938e-05 -6.3443189e-15) triclinic box = (-2.6636598 -1.5378642 -2.2859797) to (2.6636598 1.5378642 2.2859797) with tilt (1.1736392e-15 -2.1674938e-05 -6.3443189e-15) triclinic box = (-2.6636598 -1.5378642 -2.2859797) to (2.6636598 1.5378642 2.2859797) with tilt (1.1736392e-15 -2.168038e-05 -6.3443189e-15) triclinic box = (-2.6636598 -1.5378642 -2.2859797) to (2.6636598 1.5378642 2.2859797) with tilt (1.1736392e-15 -2.168038e-05 -6.3459118e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30582979 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011735518 estimated relative force accuracy = 3.5341165e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.20545933 -3.2396883 15976.847 15976.939 37221.877 -2.1267627e-11 0.13978605 -8.3420765e-11 -74.708987 15767.922 15768.013 36735.137 -2.0989516e-11 0.1379581 -8.2329894e-11 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6643284 -1.5378642 -2.2859797) to (2.6643284 1.5378642 2.2859797) with tilt (1.1736392e-15 -2.168038e-05 -6.3459118e-15) triclinic box = (-2.6643284 -1.5382502 -2.2859797) to (2.6643284 1.5382502 2.2859797) with tilt (1.1736392e-15 -2.168038e-05 -6.3459118e-15) triclinic box = (-2.6643284 -1.5382502 -2.2865535) to (2.6643284 1.5382502 2.2865535) with tilt (1.1736392e-15 -2.168038e-05 -6.3459118e-15) triclinic box = (-2.6643284 -1.5382502 -2.2865535) to (2.6643284 1.5382502 2.2865535) with tilt (1.1739338e-15 -2.168038e-05 -6.3459118e-15) triclinic box = (-2.6643284 -1.5382502 -2.2865535) to (2.6643284 1.5382502 2.2865535) with tilt (1.1739338e-15 -2.1685822e-05 -6.3459118e-15) triclinic box = (-2.6643284 -1.5382502 -2.2865535) to (2.6643284 1.5382502 2.2865535) with tilt (1.1739338e-15 -2.1685822e-05 -6.3475046e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581758 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011741822 estimated relative force accuracy = 3.5360148e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.19244712 -3.2397684 14944.101 14944.137 34991.698 -1.5293051e-10 0.14430529 8.6827643e-12 -74.710835 14748.681 14748.716 34534.121 -1.5093068e-10 0.14241825 8.5692221e-12 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.664997 -1.5382502 -2.2865535) to (2.664997 1.5382502 2.2865535) with tilt (1.1739338e-15 -2.1685822e-05 -6.3475046e-15) triclinic box = (-2.664997 -1.5386362 -2.2865535) to (2.664997 1.5386362 2.2865535) with tilt (1.1739338e-15 -2.1685822e-05 -6.3475046e-15) triclinic box = (-2.664997 -1.5386362 -2.2871273) to (2.664997 1.5386362 2.2871273) with tilt (1.1739338e-15 -2.1685822e-05 -6.3475046e-15) triclinic box = (-2.664997 -1.5386362 -2.2871273) to (2.664997 1.5386362 2.2871273) with tilt (1.1742283e-15 -2.1685822e-05 -6.3475046e-15) triclinic box = (-2.664997 -1.5386362 -2.2871273) to (2.664997 1.5386362 2.2871273) with tilt (1.1742283e-15 -2.1691264e-05 -6.3475046e-15) triclinic box = (-2.664997 -1.5386362 -2.2871273) to (2.664997 1.5386362 2.2871273) with tilt (1.1742283e-15 -2.1691264e-05 -6.3490975e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580538 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011748131 estimated relative force accuracy = 3.5379149e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.17943643 -3.2397845 13943.491 13943.575 32777.232 -5.1112632e-10 0.1415614 -1.562605e-10 -74.711205 13761.155 13761.239 32348.613 -5.0444246e-10 0.13971024 -1.5421712e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6656656 -1.5386362 -2.2871273) to (2.6656656 1.5386362 2.2871273) with tilt (1.1742283e-15 -2.1691264e-05 -6.3490975e-15) triclinic box = (-2.6656656 -1.5390222 -2.2871273) to (2.6656656 1.5390222 2.2871273) with tilt (1.1742283e-15 -2.1691264e-05 -6.3490975e-15) triclinic box = (-2.6656656 -1.5390222 -2.2877011) to (2.6656656 1.5390222 2.2877011) with tilt (1.1742283e-15 -2.1691264e-05 -6.3490975e-15) triclinic box = (-2.6656656 -1.5390222 -2.2877011) to (2.6656656 1.5390222 2.2877011) with tilt (1.1745229e-15 -2.1691264e-05 -6.3490975e-15) triclinic box = (-2.6656656 -1.5390222 -2.2877011) to (2.6656656 1.5390222 2.2877011) with tilt (1.1745229e-15 -2.1696706e-05 -6.3490975e-15) triclinic box = (-2.6656656 -1.5390222 -2.2877011) to (2.6656656 1.5390222 2.2877011) with tilt (1.1745229e-15 -2.1696706e-05 -6.3506903e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579318 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011754447 estimated relative force accuracy = 3.5398168e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.16642483 -3.2398517 12922.351 12922.408 30559.52 -4.3976408e-10 0.14248922 -4.5094871e-11 -74.712755 12753.369 12753.425 30159.902 -4.3401341e-10 0.14062592 -4.4505178e-11 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6663342 -1.5390222 -2.2877011) to (2.6663342 1.5390222 2.2877011) with tilt (1.1745229e-15 -2.1696706e-05 -6.3506903e-15) triclinic box = (-2.6663342 -1.5394083 -2.2877011) to (2.6663342 1.5394083 2.2877011) with tilt (1.1745229e-15 -2.1696706e-05 -6.3506903e-15) triclinic box = (-2.6663342 -1.5394083 -2.2882749) to (2.6663342 1.5394083 2.2882749) with tilt (1.1745229e-15 -2.1696706e-05 -6.3506903e-15) triclinic box = (-2.6663342 -1.5394083 -2.2882749) to (2.6663342 1.5394083 2.2882749) with tilt (1.1748175e-15 -2.1696706e-05 -6.3506903e-15) triclinic box = (-2.6663342 -1.5394083 -2.2882749) to (2.6663342 1.5394083 2.2882749) with tilt (1.1748175e-15 -2.1702147e-05 -6.3506903e-15) triclinic box = (-2.6663342 -1.5394083 -2.2882749) to (2.6663342 1.5394083 2.2882749) with tilt (1.1748175e-15 -2.1702147e-05 -6.3522832e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578098 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011760768 estimated relative force accuracy = 3.5417205e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.15341427 -3.2399181 11905.447 11905.507 28348.498 -4.5882154e-10 0.12347372 -2.2995481e-10 -74.714288 11749.763 11749.822 27977.792 -4.5282166e-10 0.12185909 -2.2694775e-10 Loop time of 7.72e-07 on 1 procs for 0 steps with 10 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6670028 -1.5394083 -2.2882749) to (2.6670028 1.5394083 2.2882749) with tilt (1.1748175e-15 -2.1702147e-05 -6.3522832e-15) triclinic box = (-2.6670028 -1.5397943 -2.2882749) to (2.6670028 1.5397943 2.2882749) with tilt (1.1748175e-15 -2.1702147e-05 -6.3522832e-15) triclinic box = (-2.6670028 -1.5397943 -2.2888487) to (2.6670028 1.5397943 2.2888487) with tilt (1.1748175e-15 -2.1702147e-05 -6.3522832e-15) triclinic box = (-2.6670028 -1.5397943 -2.2888487) to (2.6670028 1.5397943 2.2888487) with tilt (1.1751121e-15 -2.1702147e-05 -6.3522832e-15) triclinic box = (-2.6670028 -1.5397943 -2.2888487) to (2.6670028 1.5397943 2.2888487) with tilt (1.1751121e-15 -2.1707589e-05 -6.3522832e-15) triclinic box = (-2.6670028 -1.5397943 -2.2888487) to (2.6670028 1.5397943 2.2888487) with tilt (1.1751121e-15 -2.1707589e-05 -6.353876e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30576878 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011767096 estimated relative force accuracy = 3.543626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.14040464 -3.2399772 10894.588 10894.633 26143.806 -3.4119727e-10 0.13017151 -3.9328832e-10 -74.71565 10752.123 10752.167 25801.931 -3.3673553e-10 0.12846929 -3.8814539e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6676714 -1.5397943 -2.2888487) to (2.6676714 1.5397943 2.2888487) with tilt (1.1751121e-15 -2.1707589e-05 -6.353876e-15) triclinic box = (-2.6676714 -1.5401803 -2.2888487) to (2.6676714 1.5401803 2.2888487) with tilt (1.1751121e-15 -2.1707589e-05 -6.353876e-15) triclinic box = (-2.6676714 -1.5401803 -2.2894224) to (2.6676714 1.5401803 2.2894224) with tilt (1.1751121e-15 -2.1707589e-05 -6.353876e-15) triclinic box = (-2.6676714 -1.5401803 -2.2894224) to (2.6676714 1.5401803 2.2894224) with tilt (1.1754067e-15 -2.1707589e-05 -6.353876e-15) triclinic box = (-2.6676714 -1.5401803 -2.2894224) to (2.6676714 1.5401803 2.2894224) with tilt (1.1754067e-15 -2.1713031e-05 -6.353876e-15) triclinic box = (-2.6676714 -1.5401803 -2.2894224) to (2.6676714 1.5401803 2.2894224) with tilt (1.1754067e-15 -2.1713031e-05 -6.3554689e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575658 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011773429 estimated relative force accuracy = 3.5455332e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.12739415 -3.240028 9889.2847 9889.3473 23945.189 -5.8740698e-10 0.11942887 -8.2487636e-10 -74.716821 9759.9652 9760.027 23632.064 -5.7972562e-10 0.11786713 -8.1408967e-10 Loop time of 6.62e-07 on 1 procs for 0 steps with 10 atoms 151.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6683399 -1.5401803 -2.2894224) to (2.6683399 1.5401803 2.2894224) with tilt (1.1754067e-15 -2.1713031e-05 -6.3554689e-15) triclinic box = (-2.6683399 -1.5405663 -2.2894224) to (2.6683399 1.5405663 2.2894224) with tilt (1.1754067e-15 -2.1713031e-05 -6.3554689e-15) triclinic box = (-2.6683399 -1.5405663 -2.2899962) to (2.6683399 1.5405663 2.2899962) with tilt (1.1754067e-15 -2.1713031e-05 -6.3554689e-15) triclinic box = (-2.6683399 -1.5405663 -2.2899962) to (2.6683399 1.5405663 2.2899962) with tilt (1.1757013e-15 -2.1713031e-05 -6.3554689e-15) triclinic box = (-2.6683399 -1.5405663 -2.2899962) to (2.6683399 1.5405663 2.2899962) with tilt (1.1757013e-15 -2.1718473e-05 -6.3554689e-15) triclinic box = (-2.6683399 -1.5405663 -2.2899962) to (2.6683399 1.5405663 2.2899962) with tilt (1.1757013e-15 -2.1718473e-05 -6.3570617e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574439 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011779769 estimated relative force accuracy = 3.5474423e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.11438418 -3.240079 8888.5336 8888.5809 21752.56 -3.5864632e-10 0.12547307 -7.609082e-10 -74.717998 8772.3006 8772.3473 21468.108 -3.539564e-10 0.12383229 -7.50958e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6690085 -1.5405663 -2.2899962) to (2.6690085 1.5405663 2.2899962) with tilt (1.1757013e-15 -2.1718473e-05 -6.3570617e-15) triclinic box = (-2.6690085 -1.5409523 -2.2899962) to (2.6690085 1.5409523 2.2899962) with tilt (1.1757013e-15 -2.1718473e-05 -6.3570617e-15) triclinic box = (-2.6690085 -1.5409523 -2.29057) to (2.6690085 1.5409523 2.29057) with tilt (1.1757013e-15 -2.1718473e-05 -6.3570617e-15) triclinic box = (-2.6690085 -1.5409523 -2.29057) to (2.6690085 1.5409523 2.29057) with tilt (1.1759959e-15 -2.1718473e-05 -6.3570617e-15) triclinic box = (-2.6690085 -1.5409523 -2.29057) to (2.6690085 1.5409523 2.29057) with tilt (1.1759959e-15 -2.1723915e-05 -6.3570617e-15) triclinic box = (-2.6690085 -1.5409523 -2.29057) to (2.6690085 1.5409523 2.29057) with tilt (1.1759959e-15 -2.1723915e-05 -6.3586546e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30139666 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015975757 estimated relative force accuracy = 4.8110517e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 602 0.10137533 -3.2401252 7891.5238 7891.6098 19565.498 -6.4094293e-10 0.12967942 -6.2676436e-10 -74.719063 7788.3284 7788.4133 19309.645 -6.3256149e-10 0.12798364 -6.1856833e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 302.6% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6696771 -1.5409523 -2.29057) to (2.6696771 1.5409523 2.29057) with tilt (1.1759959e-15 -2.1723915e-05 -6.3586546e-15) triclinic box = (-2.6696771 -1.5413383 -2.29057) to (2.6696771 1.5413383 2.29057) with tilt (1.1759959e-15 -2.1723915e-05 -6.3586546e-15) triclinic box = (-2.6696771 -1.5413383 -2.2911438) to (2.6696771 1.5413383 2.2911438) with tilt (1.1759959e-15 -2.1723915e-05 -6.3586546e-15) triclinic box = (-2.6696771 -1.5413383 -2.2911438) to (2.6696771 1.5413383 2.2911438) with tilt (1.1762905e-15 -2.1723915e-05 -6.3586546e-15) triclinic box = (-2.6696771 -1.5413383 -2.2911438) to (2.6696771 1.5413383 2.2911438) with tilt (1.1762905e-15 -2.1729357e-05 -6.3586546e-15) triclinic box = (-2.6696771 -1.5413383 -2.2911438) to (2.6696771 1.5413383 2.2911438) with tilt (1.1762905e-15 -2.1729357e-05 -6.3602474e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011792465 estimated relative force accuracy = 3.5512659e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.088365765 -3.2401637 6902.4643 6902.4766 17385.968 -6.0122427e-10 0.11918809 -4.9309592e-10 -74.719951 6812.2026 6812.2148 17158.616 -5.9336222e-10 0.1176295 -4.8664783e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6703457 -1.5413383 -2.2911438) to (2.6703457 1.5413383 2.2911438) with tilt (1.1762905e-15 -2.1729357e-05 -6.3602474e-15) triclinic box = (-2.6703457 -1.5417243 -2.2911438) to (2.6703457 1.5417243 2.2911438) with tilt (1.1762905e-15 -2.1729357e-05 -6.3602474e-15) triclinic box = (-2.6703457 -1.5417243 -2.2917176) to (2.6703457 1.5417243 2.2917176) with tilt (1.1762905e-15 -2.1729357e-05 -6.3602474e-15) triclinic box = (-2.6703457 -1.5417243 -2.2917176) to (2.6703457 1.5417243 2.2917176) with tilt (1.1765851e-15 -2.1729357e-05 -6.3602474e-15) triclinic box = (-2.6703457 -1.5417243 -2.2917176) to (2.6703457 1.5417243 2.2917176) with tilt (1.1765851e-15 -2.1734799e-05 -6.3602474e-15) triclinic box = (-2.6703457 -1.5417243 -2.2917176) to (2.6703457 1.5417243 2.2917176) with tilt (1.1765851e-15 -2.1734799e-05 -6.3618403e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30570781 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011798822 estimated relative force accuracy = 3.5531803e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.075357084 -3.2401944 5918.1746 5918.2595 15212.772 -5.9317261e-10 0.13132563 -6.6689421e-10 -74.72066 5840.7842 5840.868 15013.839 -5.8541585e-10 0.12960832 -6.5817341e-10 Loop time of 7.42e-07 on 1 procs for 0 steps with 10 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6710143 -1.5417243 -2.2917176) to (2.6710143 1.5417243 2.2917176) with tilt (1.1765851e-15 -2.1734799e-05 -6.3618403e-15) triclinic box = (-2.6710143 -1.5421103 -2.2917176) to (2.6710143 1.5421103 2.2917176) with tilt (1.1765851e-15 -2.1734799e-05 -6.3618403e-15) triclinic box = (-2.6710143 -1.5421103 -2.2922914) to (2.6710143 1.5421103 2.2922914) with tilt (1.1765851e-15 -2.1734799e-05 -6.3618403e-15) triclinic box = (-2.6710143 -1.5421103 -2.2922914) to (2.6710143 1.5421103 2.2922914) with tilt (1.1768796e-15 -2.1734799e-05 -6.3618403e-15) triclinic box = (-2.6710143 -1.5421103 -2.2922914) to (2.6710143 1.5421103 2.2922914) with tilt (1.1768796e-15 -2.174024e-05 -6.3618403e-15) triclinic box = (-2.6710143 -1.5421103 -2.2922914) to (2.6710143 1.5421103 2.2922914) with tilt (1.1768796e-15 -2.174024e-05 -6.3634331e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569563 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011805186 estimated relative force accuracy = 3.5550966e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.062349537 -3.240227 4937.9179 4937.9581 13044.75 -5.8907533e-10 0.12456312 -4.8999652e-10 -74.72141 4873.346 4873.3857 12874.168 -5.8137215e-10 0.12293424 -4.8358896e-10 Loop time of 8.52e-07 on 1 procs for 0 steps with 10 atoms 117.4% 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 | | 8.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6716829 -1.5421103 -2.2922914) to (2.6716829 1.5421103 2.2922914) with tilt (1.1768796e-15 -2.174024e-05 -6.3634331e-15) triclinic box = (-2.6716829 -1.5424963 -2.2922914) to (2.6716829 1.5424963 2.2922914) with tilt (1.1768796e-15 -2.174024e-05 -6.3634331e-15) triclinic box = (-2.6716829 -1.5424963 -2.2928652) to (2.6716829 1.5424963 2.2928652) with tilt (1.1768796e-15 -2.174024e-05 -6.3634331e-15) triclinic box = (-2.6716829 -1.5424963 -2.2928652) to (2.6716829 1.5424963 2.2928652) with tilt (1.1771742e-15 -2.174024e-05 -6.3634331e-15) triclinic box = (-2.6716829 -1.5424963 -2.2928652) to (2.6716829 1.5424963 2.2928652) with tilt (1.1771742e-15 -2.1745682e-05 -6.3634331e-15) triclinic box = (-2.6716829 -1.5424963 -2.2928652) to (2.6716829 1.5424963 2.2928652) with tilt (1.1771742e-15 -2.1745682e-05 -6.365026e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568344 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011811555 estimated relative force accuracy = 3.5570147e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.049342163 -3.2402533 3962.8837 3962.9287 10883.123 -5.7633191e-10 0.11015908 -8.7576224e-10 -74.722016 3911.0622 3911.1065 10740.808 -5.6879537e-10 0.10871856 -8.6431013e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6723515 -1.5424963 -2.2928652) to (2.6723515 1.5424963 2.2928652) with tilt (1.1771742e-15 -2.1745682e-05 -6.365026e-15) triclinic box = (-2.6723515 -1.5428823 -2.2928652) to (2.6723515 1.5428823 2.2928652) with tilt (1.1771742e-15 -2.1745682e-05 -6.365026e-15) triclinic box = (-2.6723515 -1.5428823 -2.293439) to (2.6723515 1.5428823 2.293439) with tilt (1.1771742e-15 -2.1745682e-05 -6.365026e-15) triclinic box = (-2.6723515 -1.5428823 -2.293439) to (2.6723515 1.5428823 2.293439) with tilt (1.1774688e-15 -2.1745682e-05 -6.365026e-15) triclinic box = (-2.6723515 -1.5428823 -2.293439) to (2.6723515 1.5428823 2.293439) with tilt (1.1774688e-15 -2.1751124e-05 -6.365026e-15) triclinic box = (-2.6723515 -1.5428823 -2.293439) to (2.6723515 1.5428823 2.293439) with tilt (1.1774688e-15 -2.1751124e-05 -6.3666188e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567125 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001181793 estimated relative force accuracy = 3.5589345e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.036335015 -3.2402689 2994.0138 2994.0367 8728.5378 -4.758421e-10 0.12906397 -7.9365488e-10 -74.722377 2954.8619 2954.8845 8614.3971 -4.6961964e-10 0.12737624 -7.8327646e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6730201 -1.5428823 -2.293439) to (2.6730201 1.5428823 2.293439) with tilt (1.1774688e-15 -2.1751124e-05 -6.3666188e-15) triclinic box = (-2.6730201 -1.5432684 -2.293439) to (2.6730201 1.5432684 2.293439) with tilt (1.1774688e-15 -2.1751124e-05 -6.3666188e-15) triclinic box = (-2.6730201 -1.5432684 -2.2940128) to (2.6730201 1.5432684 2.2940128) with tilt (1.1774688e-15 -2.1751124e-05 -6.3666188e-15) triclinic box = (-2.6730201 -1.5432684 -2.2940128) to (2.6730201 1.5432684 2.2940128) with tilt (1.1777634e-15 -2.1751124e-05 -6.3666188e-15) triclinic box = (-2.6730201 -1.5432684 -2.2940128) to (2.6730201 1.5432684 2.2940128) with tilt (1.1777634e-15 -2.1756566e-05 -6.3666188e-15) triclinic box = (-2.6730201 -1.5432684 -2.2940128) to (2.6730201 1.5432684 2.2940128) with tilt (1.1777634e-15 -2.1756566e-05 -6.3682117e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30565907 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011824311 estimated relative force accuracy = 3.5608562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.023327622 -3.2402845 2029.4953 2029.5399 6579.0889 -7.213778e-10 0.11854282 -1.3688448e-09 -74.722736 2002.9562 2003.0001 6493.0559 -7.1194453e-10 0.11699267 -1.3509448e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 10 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6736887 -1.5432684 -2.2940128) to (2.6736887 1.5432684 2.2940128) with tilt (1.1777634e-15 -2.1756566e-05 -6.3682117e-15) triclinic box = (-2.6736887 -1.5436544 -2.2940128) to (2.6736887 1.5436544 2.2940128) with tilt (1.1777634e-15 -2.1756566e-05 -6.3682117e-15) triclinic box = (-2.6736887 -1.5436544 -2.2945866) to (2.6736887 1.5436544 2.2945866) with tilt (1.1777634e-15 -2.1756566e-05 -6.3682117e-15) triclinic box = (-2.6736887 -1.5436544 -2.2945866) to (2.6736887 1.5436544 2.2945866) with tilt (1.178058e-15 -2.1756566e-05 -6.3682117e-15) triclinic box = (-2.6736887 -1.5436544 -2.2945866) to (2.6736887 1.5436544 2.2945866) with tilt (1.178058e-15 -2.1762008e-05 -6.3682117e-15) triclinic box = (-2.6736887 -1.5436544 -2.2945866) to (2.6736887 1.5436544 2.2945866) with tilt (1.178058e-15 -2.1762008e-05 -6.3698045e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30131914 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016040307 estimated relative force accuracy = 4.830491e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 602 0.010322303 -3.2403001 1067.9974 1068.0406 4434.9797 -1.1081906e-09 0.12431808 -1.4810692e-09 -74.723096 1054.0315 1054.0741 4376.9846 -1.0936991e-09 0.1226924 -1.4617016e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6743572 -1.5436544 -2.2945866) to (2.6743572 1.5436544 2.2945866) with tilt (1.178058e-15 -2.1762008e-05 -6.3698045e-15) triclinic box = (-2.6743572 -1.5440404 -2.2945866) to (2.6743572 1.5440404 2.2945866) with tilt (1.178058e-15 -2.1762008e-05 -6.3698045e-15) triclinic box = (-2.6743572 -1.5440404 -2.2951603) to (2.6743572 1.5440404 2.2951603) with tilt (1.178058e-15 -2.1762008e-05 -6.3698045e-15) triclinic box = (-2.6743572 -1.5440404 -2.2951603) to (2.6743572 1.5440404 2.2951603) with tilt (1.1783526e-15 -2.1762008e-05 -6.3698045e-15) triclinic box = (-2.6743572 -1.5440404 -2.2951603) to (2.6743572 1.5440404 2.2951603) with tilt (1.1783526e-15 -2.176745e-05 -6.3698045e-15) triclinic box = (-2.6743572 -1.5440404 -2.2951603) to (2.6743572 1.5440404 2.2951603) with tilt (1.1783526e-15 -2.176745e-05 -6.3713974e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563471 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011837091 estimated relative force accuracy = 3.5647049e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.0030413057 -3.2402996 115.64907 115.69815 2298.4416 -9.3571872e-10 0.12896263 -1.665062e-09 -74.723084 114.13675 114.18519 2268.3855 -9.2348257e-10 0.12727622 -1.6432885e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6750258 -1.5440404 -2.2951603) to (2.6750258 1.5440404 2.2951603) with tilt (1.1783526e-15 -2.176745e-05 -6.3713974e-15) triclinic box = (-2.6750258 -1.5444264 -2.2951603) to (2.6750258 1.5444264 2.2951603) with tilt (1.1783526e-15 -2.176745e-05 -6.3713974e-15) triclinic box = (-2.6750258 -1.5444264 -2.2957341) to (2.6750258 1.5444264 2.2957341) with tilt (1.1783526e-15 -2.176745e-05 -6.3713974e-15) triclinic box = (-2.6750258 -1.5444264 -2.2957341) to (2.6750258 1.5444264 2.2957341) with tilt (1.1786472e-15 -2.176745e-05 -6.3713974e-15) triclinic box = (-2.6750258 -1.5444264 -2.2957341) to (2.6750258 1.5444264 2.2957341) with tilt (1.1786472e-15 -2.1772892e-05 -6.3713974e-15) triclinic box = (-2.6750258 -1.5444264 -2.2957341) to (2.6750258 1.5444264 2.2957341) with tilt (1.1786472e-15 -2.1772892e-05 -6.3729902e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30562253 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001184349 estimated relative force accuracy = 3.5666319e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.015693413 -3.2402843 -828.08614 -828.0895 172.28599 -6.196943e-10 0.12381301 -1.4111407e-09 -74.722732 -817.25748 -817.2608 170.03306 -6.1159072e-10 0.12219395 -1.3926876e-09 Loop time of 7.22e-07 on 1 procs for 0 steps with 10 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6756944 -1.5444264 -2.2957341) to (2.6756944 1.5444264 2.2957341) with tilt (1.1786472e-15 -2.1772892e-05 -6.3729902e-15) triclinic box = (-2.6756944 -1.5448124 -2.2957341) to (2.6756944 1.5448124 2.2957341) with tilt (1.1786472e-15 -2.1772892e-05 -6.3729902e-15) triclinic box = (-2.6756944 -1.5448124 -2.2963079) to (2.6756944 1.5448124 2.2963079) with tilt (1.1786472e-15 -2.1772892e-05 -6.3729902e-15) triclinic box = (-2.6756944 -1.5448124 -2.2963079) to (2.6756944 1.5448124 2.2963079) with tilt (1.1789418e-15 -2.1772892e-05 -6.3729902e-15) triclinic box = (-2.6756944 -1.5448124 -2.2963079) to (2.6756944 1.5448124 2.2963079) with tilt (1.1789418e-15 -2.1778334e-05 -6.3729902e-15) triclinic box = (-2.6756944 -1.5448124 -2.2963079) to (2.6756944 1.5448124 2.2963079) with tilt (1.1789418e-15 -2.1778334e-05 -6.3745831e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30561036 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011849895 estimated relative force accuracy = 3.5685607e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.028698924 -3.2402847 -1773.2569 -1773.2119 -1953.2529 -8.6663191e-10 0.11022928 -1.4528768e-09 -74.722741 -1750.0685 -1750.0241 -1927.7107 -8.552992e-10 0.10878784 -1.4338779e-09 Loop time of 7.22e-07 on 1 procs for 0 steps with 10 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.676363 -1.5448124 -2.2963079) to (2.676363 1.5448124 2.2963079) with tilt (1.1789418e-15 -2.1778334e-05 -6.3745831e-15) triclinic box = (-2.676363 -1.5451984 -2.2963079) to (2.676363 1.5451984 2.2963079) with tilt (1.1789418e-15 -2.1778334e-05 -6.3745831e-15) triclinic box = (-2.676363 -1.5451984 -2.2968817) to (2.676363 1.5451984 2.2968817) with tilt (1.1789418e-15 -2.1778334e-05 -6.3745831e-15) triclinic box = (-2.676363 -1.5451984 -2.2968817) to (2.676363 1.5451984 2.2968817) with tilt (1.1792363e-15 -2.1778334e-05 -6.3745831e-15) triclinic box = (-2.676363 -1.5451984 -2.2968817) to (2.676363 1.5451984 2.2968817) with tilt (1.1792363e-15 -2.1783775e-05 -6.3745831e-15) triclinic box = (-2.676363 -1.5451984 -2.2968817) to (2.676363 1.5451984 2.2968817) with tilt (1.1792363e-15 -2.1783775e-05 -6.3761759e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30559818 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011856306 estimated relative force accuracy = 3.5704913e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.041704047 -3.2402754 -2712.6317 -2712.6273 -4073.0066 -7.9926307e-10 0.10402841 -1.6101516e-09 -74.722526 -2677.1593 -2677.155 -4019.745 -7.8881132e-10 0.10266806 -1.5890961e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6770316 -1.5451984 -2.2968817) to (2.6770316 1.5451984 2.2968817) with tilt (1.1792363e-15 -2.1783775e-05 -6.3761759e-15) triclinic box = (-2.6770316 -1.5455844 -2.2968817) to (2.6770316 1.5455844 2.2968817) with tilt (1.1792363e-15 -2.1783775e-05 -6.3761759e-15) triclinic box = (-2.6770316 -1.5455844 -2.2974555) to (2.6770316 1.5455844 2.2974555) with tilt (1.1792363e-15 -2.1783775e-05 -6.3761759e-15) triclinic box = (-2.6770316 -1.5455844 -2.2974555) to (2.6770316 1.5455844 2.2974555) with tilt (1.1795309e-15 -2.1783775e-05 -6.3761759e-15) triclinic box = (-2.6770316 -1.5455844 -2.2974555) to (2.6770316 1.5455844 2.2974555) with tilt (1.1795309e-15 -2.1789217e-05 -6.3761759e-15) triclinic box = (-2.6770316 -1.5455844 -2.2974555) to (2.6770316 1.5455844 2.2974555) with tilt (1.1795309e-15 -2.1789217e-05 -6.3777688e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30558601 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011862723 estimated relative force accuracy = 3.5724237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.054708869 -3.2402585 -3646.8388 -3646.793 -6186.1017 -8.564176e-10 0.10665589 -1.9169208e-09 -74.722136 -3599.1501 -3599.1048 -6105.2077 -8.4521846e-10 0.10526118 -1.8918537e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6777002 -1.5455844 -2.2974555) to (2.6777002 1.5455844 2.2974555) with tilt (1.1795309e-15 -2.1789217e-05 -6.3777688e-15) triclinic box = (-2.6777002 -1.5459704 -2.2974555) to (2.6777002 1.5459704 2.2974555) with tilt (1.1795309e-15 -2.1789217e-05 -6.3777688e-15) triclinic box = (-2.6777002 -1.5459704 -2.2980293) to (2.6777002 1.5459704 2.2980293) with tilt (1.1795309e-15 -2.1789217e-05 -6.3777688e-15) triclinic box = (-2.6777002 -1.5459704 -2.2980293) to (2.6777002 1.5459704 2.2980293) with tilt (1.1798255e-15 -2.1789217e-05 -6.3777688e-15) triclinic box = (-2.6777002 -1.5459704 -2.2980293) to (2.6777002 1.5459704 2.2980293) with tilt (1.1798255e-15 -2.1794659e-05 -6.3777688e-15) triclinic box = (-2.6777002 -1.5459704 -2.2980293) to (2.6777002 1.5459704 2.2980293) with tilt (1.1798255e-15 -2.1794659e-05 -6.3793616e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557384 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011869145 estimated relative force accuracy = 3.5743579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.06771362 -3.2402416 -4576.837 -4576.867 -8294.122 -1.0030378e-09 0.1183774 -2.037664e-09 -74.721747 -4516.9869 -4517.0165 -8185.662 -9.8992134e-10 0.11682941 -2.011018e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6783688 -1.5459704 -2.2980293) to (2.6783688 1.5459704 2.2980293) with tilt (1.1798255e-15 -2.1794659e-05 -6.3793616e-15) triclinic box = (-2.6783688 -1.5463564 -2.2980293) to (2.6783688 1.5463564 2.2980293) with tilt (1.1798255e-15 -2.1794659e-05 -6.3793616e-15) triclinic box = (-2.6783688 -1.5463564 -2.2986031) to (2.6783688 1.5463564 2.2986031) with tilt (1.1798255e-15 -2.1794659e-05 -6.3793616e-15) triclinic box = (-2.6783688 -1.5463564 -2.2986031) to (2.6783688 1.5463564 2.2986031) with tilt (1.1801201e-15 -2.1794659e-05 -6.3793616e-15) triclinic box = (-2.6783688 -1.5463564 -2.2986031) to (2.6783688 1.5463564 2.2986031) with tilt (1.1801201e-15 -2.1800101e-05 -6.3793616e-15) triclinic box = (-2.6783688 -1.5463564 -2.2986031) to (2.6783688 1.5463564 2.2986031) with tilt (1.1801201e-15 -2.1800101e-05 -6.3809545e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556167 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011875574 estimated relative force accuracy = 3.5762939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.08071692 -3.2402201 -5501.8447 -5501.8341 -10395.807 -1.1451847e-09 0.098841209 -2.0954521e-09 -74.721252 -5429.8985 -5429.8881 -10259.864 -1.1302094e-09 0.097548689 -2.0680504e-09 Loop time of 6.62e-07 on 1 procs for 0 steps with 10 atoms 151.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6790374 -1.5463564 -2.2986031) to (2.6790374 1.5463564 2.2986031) with tilt (1.1801201e-15 -2.1800101e-05 -6.3809545e-15) triclinic box = (-2.6790374 -1.5467424 -2.2986031) to (2.6790374 1.5467424 2.2986031) with tilt (1.1801201e-15 -2.1800101e-05 -6.3809545e-15) triclinic box = (-2.6790374 -1.5467424 -2.2991769) to (2.6790374 1.5467424 2.2991769) with tilt (1.1801201e-15 -2.1800101e-05 -6.3809545e-15) triclinic box = (-2.6790374 -1.5467424 -2.2991769) to (2.6790374 1.5467424 2.2991769) with tilt (1.1804147e-15 -2.1800101e-05 -6.3809545e-15) triclinic box = (-2.6790374 -1.5467424 -2.2991769) to (2.6790374 1.5467424 2.2991769) with tilt (1.1804147e-15 -2.1805543e-05 -6.3809545e-15) triclinic box = (-2.6790374 -1.5467424 -2.2991769) to (2.6790374 1.5467424 2.2991769) with tilt (1.1804147e-15 -2.1805543e-05 -6.3825473e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3055495 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011882009 estimated relative force accuracy = 3.5782316e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.093721412 -3.240191 -6421.5025 -6421.4873 -12491.867 -1.2317449e-09 0.11780857 -2.2207623e-09 -74.720579 -6337.5302 -6337.5152 -12328.514 -1.2156377e-09 0.11626802 -2.1917219e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.679706 -1.5467424 -2.2991769) to (2.679706 1.5467424 2.2991769) with tilt (1.1804147e-15 -2.1805543e-05 -6.3825473e-15) triclinic box = (-2.679706 -1.5471285 -2.2991769) to (2.679706 1.5471285 2.2991769) with tilt (1.1804147e-15 -2.1805543e-05 -6.3825473e-15) triclinic box = (-2.679706 -1.5471285 -2.2997507) to (2.679706 1.5471285 2.2997507) with tilt (1.1804147e-15 -2.1805543e-05 -6.3825473e-15) triclinic box = (-2.679706 -1.5471285 -2.2997507) to (2.679706 1.5471285 2.2997507) with tilt (1.1807093e-15 -2.1805543e-05 -6.3825473e-15) triclinic box = (-2.679706 -1.5471285 -2.2997507) to (2.679706 1.5471285 2.2997507) with tilt (1.1807093e-15 -2.1810985e-05 -6.3825473e-15) triclinic box = (-2.679706 -1.5471285 -2.2997507) to (2.679706 1.5471285 2.2997507) with tilt (1.1807093e-15 -2.1810985e-05 -6.3841402e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30121946 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016123841 estimated relative force accuracy = 4.8556468e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 602 0.10672447 -3.2401568 -7337.6559 -7337.6301 -14582.561 -1.306876e-09 0.10311932 -1.8928151e-09 -74.719792 -7241.7033 -7241.6779 -14391.869 -1.2897863e-09 0.10177086 -1.8680633e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6803745 -1.5471285 -2.2997507) to (2.6803745 1.5471285 2.2997507) with tilt (1.1807093e-15 -2.1810985e-05 -6.3841402e-15) triclinic box = (-2.6803745 -1.5475145 -2.2997507) to (2.6803745 1.5475145 2.2997507) with tilt (1.1807093e-15 -2.1810985e-05 -6.3841402e-15) triclinic box = (-2.6803745 -1.5475145 -2.3003245) to (2.6803745 1.5475145 2.3003245) with tilt (1.1807093e-15 -2.1810985e-05 -6.3841402e-15) triclinic box = (-2.6803745 -1.5475145 -2.3003245) to (2.6803745 1.5475145 2.3003245) with tilt (1.1810039e-15 -2.1810985e-05 -6.3841402e-15) triclinic box = (-2.6803745 -1.5475145 -2.3003245) to (2.6803745 1.5475145 2.3003245) with tilt (1.1810039e-15 -2.1816427e-05 -6.3841402e-15) triclinic box = (-2.6803745 -1.5475145 -2.3003245) to (2.6803745 1.5475145 2.3003245) with tilt (1.1810039e-15 -2.1816427e-05 -6.385733e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30120838 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001613316 estimated relative force accuracy = 4.8584532e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 602 0.11972666 -3.2401226 -8248.4496 -8248.428 -16666.805 -1.1571827e-09 0.11057066 -1.7282009e-09 -74.719003 -8140.5868 -8140.5655 -16448.857 -1.1420505e-09 0.10912476 -1.7056016e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6810431 -1.5475145 -2.3003245) to (2.6810431 1.5475145 2.3003245) with tilt (1.1810039e-15 -2.1816427e-05 -6.385733e-15) triclinic box = (-2.6810431 -1.5479005 -2.3003245) to (2.6810431 1.5479005 2.3003245) with tilt (1.1810039e-15 -2.1816427e-05 -6.385733e-15) triclinic box = (-2.6810431 -1.5479005 -2.3008982) to (2.6810431 1.5479005 2.3008982) with tilt (1.1810039e-15 -2.1816427e-05 -6.385733e-15) triclinic box = (-2.6810431 -1.5479005 -2.3008982) to (2.6810431 1.5479005 2.3008982) with tilt (1.1812985e-15 -2.1816427e-05 -6.385733e-15) triclinic box = (-2.6810431 -1.5479005 -2.3008982) to (2.6810431 1.5479005 2.3008982) with tilt (1.1812985e-15 -2.1821868e-05 -6.385733e-15) triclinic box = (-2.6810431 -1.5479005 -2.3008982) to (2.6810431 1.5479005 2.3008982) with tilt (1.1812985e-15 -2.1821868e-05 -6.3873259e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30551301 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011901348 estimated relative force accuracy = 3.5840556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.13273003 -3.2400804 -9152.6831 -9152.6762 -18744.965 -1.0362989e-09 0.097888914 -2.208787e-09 -74.718029 -9032.9959 -9032.9891 -18499.842 -1.0227475e-09 0.096608846 -2.1799033e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6817117 -1.5479005 -2.3008982) to (2.6817117 1.5479005 2.3008982) with tilt (1.1812985e-15 -2.1821868e-05 -6.3873259e-15) triclinic box = (-2.6817117 -1.5482865 -2.3008982) to (2.6817117 1.5482865 2.3008982) with tilt (1.1812985e-15 -2.1821868e-05 -6.3873259e-15) triclinic box = (-2.6817117 -1.5482865 -2.301472) to (2.6817117 1.5482865 2.301472) with tilt (1.1812985e-15 -2.1821868e-05 -6.3873259e-15) triclinic box = (-2.6817117 -1.5482865 -2.301472) to (2.6817117 1.5482865 2.301472) with tilt (1.1815931e-15 -2.1821868e-05 -6.3873259e-15) triclinic box = (-2.6817117 -1.5482865 -2.301472) to (2.6817117 1.5482865 2.301472) with tilt (1.1815931e-15 -2.182731e-05 -6.3873259e-15) triclinic box = (-2.6817117 -1.5482865 -2.301472) to (2.6817117 1.5482865 2.301472) with tilt (1.1815931e-15 -2.182731e-05 -6.3889187e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30550085 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011907806 estimated relative force accuracy = 3.5860006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.14573368 -3.2400332 -10053.225 -10053.234 -20817.891 -1.0065824e-09 0.1031265 -1.9613018e-09 -74.716941 -9921.7619 -9921.7702 -20545.661 -9.9341963e-10 0.10177794 -1.9356543e-09 Loop time of 6.62e-07 on 1 procs for 0 steps with 10 atoms 151.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6823803 -1.5482865 -2.301472) to (2.6823803 1.5482865 2.301472) with tilt (1.1815931e-15 -2.182731e-05 -6.3889187e-15) triclinic box = (-2.6823803 -1.5486725 -2.301472) to (2.6823803 1.5486725 2.301472) with tilt (1.1815931e-15 -2.182731e-05 -6.3889187e-15) triclinic box = (-2.6823803 -1.5486725 -2.3020458) to (2.6823803 1.5486725 2.3020458) with tilt (1.1815931e-15 -2.182731e-05 -6.3889187e-15) triclinic box = (-2.6823803 -1.5486725 -2.3020458) to (2.6823803 1.5486725 2.3020458) with tilt (1.1818876e-15 -2.182731e-05 -6.3889187e-15) triclinic box = (-2.6823803 -1.5486725 -2.3020458) to (2.6823803 1.5486725 2.3020458) with tilt (1.1818876e-15 -2.1832752e-05 -6.3889187e-15) triclinic box = (-2.6823803 -1.5486725 -2.3020458) to (2.6823803 1.5486725 2.3020458) with tilt (1.1818876e-15 -2.1832752e-05 -6.3905116e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30548869 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011914271 estimated relative force accuracy = 3.5879472e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.15873434 -3.2399832 -10949.798 -10949.784 -22884.752 -1.0491472e-09 0.10089973 -1.2323968e-09 -74.715788 -10806.61 -10806.597 -22585.495 -1.0354278e-09 0.099580294 -1.2162811e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6830489 -1.5486725 -2.3020458) to (2.6830489 1.5486725 2.3020458) with tilt (1.1818876e-15 -2.1832752e-05 -6.3905116e-15) triclinic box = (-2.6830489 -1.5490585 -2.3020458) to (2.6830489 1.5490585 2.3020458) with tilt (1.1818876e-15 -2.1832752e-05 -6.3905116e-15) triclinic box = (-2.6830489 -1.5490585 -2.3026196) to (2.6830489 1.5490585 2.3026196) with tilt (1.1818876e-15 -2.1832752e-05 -6.3905116e-15) triclinic box = (-2.6830489 -1.5490585 -2.3026196) to (2.6830489 1.5490585 2.3026196) with tilt (1.1821822e-15 -2.1832752e-05 -6.3905116e-15) triclinic box = (-2.6830489 -1.5490585 -2.3026196) to (2.6830489 1.5490585 2.3026196) with tilt (1.1821822e-15 -2.1838194e-05 -6.3905116e-15) triclinic box = (-2.6830489 -1.5490585 -2.3026196) to (2.6830489 1.5490585 2.3026196) with tilt (1.1821822e-15 -2.1838194e-05 -6.3921044e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30547653 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011920741 estimated relative force accuracy = 3.5898957e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.17173564 -3.2399272 -11840.733 -11840.684 -24946.205 -1.0385773e-09 0.11640063 -1.9752335e-09 -74.714497 -11685.894 -11685.846 -24619.99 -1.0249961e-09 0.11487849 -1.9494039e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6837175 -1.5490585 -2.3026196) to (2.6837175 1.5490585 2.3026196) with tilt (1.1821822e-15 -2.1838194e-05 -6.3921044e-15) triclinic box = (-2.6837175 -1.5494445 -2.3026196) to (2.6837175 1.5494445 2.3026196) with tilt (1.1821822e-15 -2.1838194e-05 -6.3921044e-15) triclinic box = (-2.6837175 -1.5494445 -2.3031934) to (2.6837175 1.5494445 2.3031934) with tilt (1.1821822e-15 -2.1838194e-05 -6.3921044e-15) triclinic box = (-2.6837175 -1.5494445 -2.3031934) to (2.6837175 1.5494445 2.3031934) with tilt (1.1824768e-15 -2.1838194e-05 -6.3921044e-15) triclinic box = (-2.6837175 -1.5494445 -2.3031934) to (2.6837175 1.5494445 2.3031934) with tilt (1.1824768e-15 -2.1843636e-05 -6.3921044e-15) triclinic box = (-2.6837175 -1.5494445 -2.3031934) to (2.6837175 1.5494445 2.3031934) with tilt (1.1824768e-15 -2.1843636e-05 -6.3936973e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30546437 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011927217 estimated relative force accuracy = 3.591846e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.18473785 -3.2398666 -12727.231 -12727.225 -27001.961 -9.7308277e-10 0.099325871 -2.0708333e-09 -74.7131 -12560.8 -12560.794 -26648.864 -9.6035802e-10 0.098027013 -2.0437536e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6843861 -1.5494445 -2.3031934) to (2.6843861 1.5494445 2.3031934) with tilt (1.1824768e-15 -2.1843636e-05 -6.3936973e-15) triclinic box = (-2.6843861 -1.5498305 -2.3031934) to (2.6843861 1.5498305 2.3031934) with tilt (1.1824768e-15 -2.1843636e-05 -6.3936973e-15) triclinic box = (-2.6843861 -1.5498305 -2.3037672) to (2.6843861 1.5498305 2.3037672) with tilt (1.1824768e-15 -2.1843636e-05 -6.3936973e-15) triclinic box = (-2.6843861 -1.5498305 -2.3037672) to (2.6843861 1.5498305 2.3037672) with tilt (1.1827714e-15 -2.1843636e-05 -6.3936973e-15) triclinic box = (-2.6843861 -1.5498305 -2.3037672) to (2.6843861 1.5498305 2.3037672) with tilt (1.1827714e-15 -2.1849078e-05 -6.3936973e-15) triclinic box = (-2.6843861 -1.5498305 -2.3037672) to (2.6843861 1.5498305 2.3037672) with tilt (1.1827714e-15 -2.1849078e-05 -6.3952901e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30545222 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011933699 estimated relative force accuracy = 3.593798e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.19773856 -3.2398024 -13609.459 -13609.478 -29051.87 -9.7858118e-10 0.10065407 -1.4005515e-09 -74.71162 -13431.492 -13431.51 -28671.967 -9.6578453e-10 0.099337846 -1.3822368e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6850547 -1.5498305 -2.3037672) to (2.6850547 1.5498305 2.3037672) with tilt (1.1827714e-15 -2.1849078e-05 -6.3952901e-15) triclinic box = (-2.6850547 -1.5502165 -2.3037672) to (2.6850547 1.5502165 2.3037672) with tilt (1.1827714e-15 -2.1849078e-05 -6.3952901e-15) triclinic box = (-2.6850547 -1.5502165 -2.304341) to (2.6850547 1.5502165 2.304341) with tilt (1.1827714e-15 -2.1849078e-05 -6.3952901e-15) triclinic box = (-2.6850547 -1.5502165 -2.304341) to (2.6850547 1.5502165 2.304341) with tilt (1.183066e-15 -2.1849078e-05 -6.3952901e-15) triclinic box = (-2.6850547 -1.5502165 -2.304341) to (2.6850547 1.5502165 2.304341) with tilt (1.183066e-15 -2.185452e-05 -6.3952901e-15) triclinic box = (-2.6850547 -1.5502165 -2.304341) to (2.6850547 1.5502165 2.304341) with tilt (1.183066e-15 -2.185452e-05 -6.396883e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30544007 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011940187 estimated relative force accuracy = 3.5957519e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.21073869 -3.2397323 -14486.46 -14486.47 -31096.211 -9.9066372e-10 0.10193076 -2.1163929e-09 -74.710003 -14297.025 -14297.034 -30689.574 -9.7770908e-10 0.10059784 -2.0887174e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 322.1% 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 | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6857233 -1.5502165 -2.304341) to (2.6857233 1.5502165 2.304341) with tilt (1.183066e-15 -2.185452e-05 -6.396883e-15) triclinic box = (-2.6857233 -1.5506025 -2.304341) to (2.6857233 1.5506025 2.304341) with tilt (1.183066e-15 -2.185452e-05 -6.396883e-15) triclinic box = (-2.6857233 -1.5506025 -2.3049148) to (2.6857233 1.5506025 2.3049148) with tilt (1.183066e-15 -2.185452e-05 -6.396883e-15) triclinic box = (-2.6857233 -1.5506025 -2.3049148) to (2.6857233 1.5506025 2.3049148) with tilt (1.1833606e-15 -2.185452e-05 -6.396883e-15) triclinic box = (-2.6857233 -1.5506025 -2.3049148) to (2.6857233 1.5506025 2.3049148) with tilt (1.1833606e-15 -2.1859961e-05 -6.396883e-15) triclinic box = (-2.6857233 -1.5506025 -2.3049148) to (2.6857233 1.5506025 2.3049148) with tilt (1.1833606e-15 -2.1859961e-05 -6.3984758e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30542792 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011946681 estimated relative force accuracy = 3.5977075e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.22373925 -3.239659 -15359.108 -15359.077 -33135.081 -1.1200055e-09 0.10306203 -2.1200917e-09 -74.708311 -15158.261 -15158.23 -32701.782 -1.1053595e-09 0.10171432 -2.0923678e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6863919 -1.5506025 -2.3049148) to (2.6863919 1.5506025 2.3049148) with tilt (1.1833606e-15 -2.1859961e-05 -6.3984758e-15) triclinic box = (-2.6863919 -1.5509886 -2.3049148) to (2.6863919 1.5509886 2.3049148) with tilt (1.1833606e-15 -2.1859961e-05 -6.3984758e-15) triclinic box = (-2.6863919 -1.5509886 -2.3054886) to (2.6863919 1.5509886 2.3054886) with tilt (1.1833606e-15 -2.1859961e-05 -6.3984758e-15) triclinic box = (-2.6863919 -1.5509886 -2.3054886) to (2.6863919 1.5509886 2.3054886) with tilt (1.1836552e-15 -2.1859961e-05 -6.3984758e-15) triclinic box = (-2.6863919 -1.5509886 -2.3054886) to (2.6863919 1.5509886 2.3054886) with tilt (1.1836552e-15 -2.1865403e-05 -6.3984758e-15) triclinic box = (-2.6863919 -1.5509886 -2.3054886) to (2.6863919 1.5509886 2.3054886) with tilt (1.1836552e-15 -2.1865403e-05 -6.4000687e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30541577 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011953181 estimated relative force accuracy = 3.5996649e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.23673903 -3.2395813 -16227.213 -16227.23 -35168.365 -9.9100934e-10 0.092514398 -2.1150833e-09 -74.70652 -16015.014 -16015.031 -34708.477 -9.7805018e-10 0.091304612 -2.0874249e-09 Loop time of 7.81e-07 on 1 procs for 0 steps with 10 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6870604 -1.5509886 -2.3054886) to (2.6870604 1.5509886 2.3054886) with tilt (1.1836552e-15 -2.1865403e-05 -6.4000687e-15) triclinic box = (-2.6870604 -1.5513746 -2.3054886) to (2.6870604 1.5513746 2.3054886) with tilt (1.1836552e-15 -2.1865403e-05 -6.4000687e-15) triclinic box = (-2.6870604 -1.5513746 -2.3060624) to (2.6870604 1.5513746 2.3060624) with tilt (1.1836552e-15 -2.1865403e-05 -6.4000687e-15) triclinic box = (-2.6870604 -1.5513746 -2.3060624) to (2.6870604 1.5513746 2.3060624) with tilt (1.1839498e-15 -2.1865403e-05 -6.4000687e-15) triclinic box = (-2.6870604 -1.5513746 -2.3060624) to (2.6870604 1.5513746 2.3060624) with tilt (1.1839498e-15 -2.1870845e-05 -6.4000687e-15) triclinic box = (-2.6870604 -1.5513746 -2.3060624) to (2.6870604 1.5513746 2.3060624) with tilt (1.1839498e-15 -2.1870845e-05 -6.4016615e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30109761 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016226762 estimated relative force accuracy = 4.8866412e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 602 0.24973798 -3.2394827 -17084.052 -17084.075 -37195.535 -1.201876e-09 0.095643903 -1.7996335e-09 -74.704247 -16860.649 -16860.671 -36709.139 -1.1861594e-09 0.094393193 -1.7761001e-09 Loop time of 6.52e-07 on 1 procs for 0 steps with 10 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.687729 -1.5513746 -2.3060624) to (2.687729 1.5513746 2.3060624) with tilt (1.1839498e-15 -2.1870845e-05 -6.4016615e-15) triclinic box = (-2.687729 -1.5517606 -2.3060624) to (2.687729 1.5517606 2.3060624) with tilt (1.1839498e-15 -2.1870845e-05 -6.4016615e-15) triclinic box = (-2.687729 -1.5517606 -2.3066361) to (2.687729 1.5517606 2.3066361) with tilt (1.1839498e-15 -2.1870845e-05 -6.4016615e-15) triclinic box = (-2.687729 -1.5517606 -2.3066361) to (2.687729 1.5517606 2.3066361) with tilt (1.1842443e-15 -2.1870845e-05 -6.4016615e-15) triclinic box = (-2.687729 -1.5517606 -2.3066361) to (2.687729 1.5517606 2.3066361) with tilt (1.1842443e-15 -2.1876287e-05 -6.4016615e-15) triclinic box = (-2.687729 -1.5517606 -2.3066361) to (2.687729 1.5517606 2.3066361) with tilt (1.1842443e-15 -2.1876287e-05 -6.4032544e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30539147 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011966198 estimated relative force accuracy = 3.603585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 602 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 602 0.26273765 -3.239396 -17941.597 -17941.642 -39217.225 -9.1675041e-10 0.094234635 -2.2367726e-09 -74.702247 -17706.979 -17707.024 -38704.392 -9.0476231e-10 0.093002353 -2.2075229e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 488.16173882868224609 found at scale 1.0002500000000000835 at step number 1 Changing box ... triclinic box = (-2.6750258 -1.5517606 -2.3066361) to (2.6750258 1.5517606 2.3066361) with tilt (1.1842443e-15 -2.1876287e-05 -6.4032544e-15) triclinic box = (-2.6750258 -1.5444264 -2.3066361) to (2.6750258 1.5444264 2.3066361) with tilt (1.1842443e-15 -2.1876287e-05 -6.4032544e-15) triclinic box = (-2.6750258 -1.5444264 -2.2957341) to (2.6750258 1.5444264 2.2957341) with tilt (1.1842443e-15 -2.1876287e-05 -6.4032544e-15) triclinic box = (-2.6750258 -1.5444264 -2.2957341) to (2.6750258 1.5444264 2.2957341) with tilt (1.1786472e-15 -2.1876287e-05 -6.4032544e-15) triclinic box = (-2.6750258 -1.5444264 -2.2957341) to (2.6750258 1.5444264 2.2957341) with tilt (1.1786472e-15 -2.1772892e-05 -6.4032544e-15) triclinic box = (-2.6750258 -1.5444264 -2.2957341) to (2.6750258 1.5444264 2.2957341) with tilt (1.1786472e-15 -2.1772892e-05 -6.3729902e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30562253 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001184349 estimated relative force accuracy = 3.5666319e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 602 Per MPI rank memory allocation (min/avg/max) = 8.062 | 8.062 | 8.062 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 602 0 -3.2402843 -828.08614 -828.0895 172.28599 -1.1774297e-09 0.12381302 -2.381946e-09 -74.722732 -817.25748 -817.2608 170.03306 -1.1620328e-09 0.12219395 -2.350798e-09 604 0 -3.2402843 -827.55687 -827.56415 172.37126 -1.2130629e-09 0.11582095 -2.1031338e-09 -74.722733 -816.73513 -816.74231 170.11721 -1.1972e-09 0.11430639 -2.0756317e-09 Loop time of 0.0111201 on 1 procs for 2 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.7227319142562 -74.7227327812835 -74.7227327812835 Force two-norm initial, final = 1.2920922 1.2912991 Force max component initial, final = 0.90436413 0.90379024 Final line search alpha, max atom move = 5.4025948e-08 4.8828125e-08 Iterations, force evaluations = 2 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0038572 | 0.0038572 | 0.0038572 | 0.0 | 34.69 Bond | 9.147e-06 | 9.147e-06 | 9.147e-06 | 0.0 | 0.08 Kspace | 0.0023968 | 0.0023968 | 0.0023968 | 0.0 | 21.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046996 | 0.00046996 | 0.00046996 | 0.0 | 4.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.567e-06 | 4.567e-06 | 4.567e-06 | 0.0 | 0.04 Other | | 0.004383 | | | 39.41 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 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) = 0.30562254 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011843488 estimated relative force accuracy = 3.5666314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 604 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) = 6.937 | 6.937 | 6.937 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 604 0.01569514 -3.2402843 -827.55687 -827.56415 168.32755 -1.4188947e-09 0.11484275 -2.5245224e-09 -74.722733 -816.73513 -816.74231 166.12638 -1.4003402e-09 0.11334099 -2.4915099e-09 622 0.0039844116 -3.2402874 -558.15804 -558.1342 1749.5177 -1.0561742e-09 0.17694894 -1.7614256e-09 -74.722803 -550.85916 -550.83562 1726.6398 -1.0423629e-09 0.17463502 -1.7383919e-09 Loop time of 0.00577592 on 1 procs for 18 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7227327812694 -74.7227961134949 -74.7228032516461 Force two-norm initial, final = 0.73111437 0.21350767 Force max component initial, final = 0.36193853 0.091882715 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030812 | 0.0030812 | 0.0030812 | 0.0 | 53.35 Bond | 7.715e-06 | 7.715e-06 | 7.715e-06 | 0.0 | 0.13 Kspace | 0.0022139 | 0.0022139 | 0.0022139 | 0.0 | 38.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003971 | 0.0003971 | 0.0003971 | 0.0 | 6.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.604e-05 | | | 1.32 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 17 =========================== Changing box ... triclinic box = (-2.6616502 -1.5444261 -2.2957342) to (2.6616502 1.5444261 2.2957342) with tilt (1.1760738e-15 -2.1772711e-05 -6.374155e-15) triclinic box = (-2.6616502 -1.536704 -2.2957342) to (2.6616502 1.536704 2.2957342) with tilt (1.1760738e-15 -2.1772711e-05 -6.374155e-15) triclinic box = (-2.6616502 -1.536704 -2.2842556) to (2.6616502 1.536704 2.2842556) with tilt (1.1760738e-15 -2.1772711e-05 -6.374155e-15) triclinic box = (-2.6616502 -1.536704 -2.2842556) to (2.6616502 1.536704 2.2842556) with tilt (1.1701934e-15 -2.1772711e-05 -6.374155e-15) triclinic box = (-2.6616502 -1.536704 -2.2842556) to (2.6616502 1.536704 2.2842556) with tilt (1.1701934e-15 -2.1663847e-05 -6.374155e-15) triclinic box = (-2.6616502 -1.536704 -2.2842556) to (2.6616502 1.536704 2.2842556) with tilt (1.1701934e-15 -2.1663847e-05 -6.3422843e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30586648 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011716611 estimated relative force accuracy = 3.5284225e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.25620804 -3.2393779 19408.134 19408.253 45559.513 -1.2654728e-09 0.20355083 -2.1117273e-09 -74.70183 19154.339 19154.456 44963.743 -1.2489246e-09 0.20088905 -2.0841128e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6623189 -1.536704 -2.2842556) to (2.6623189 1.536704 2.2842556) with tilt (1.1701934e-15 -2.1663847e-05 -6.3422843e-15) triclinic box = (-2.6623189 -1.5370901 -2.2842556) to (2.6623189 1.5370901 2.2842556) with tilt (1.1701934e-15 -2.1663847e-05 -6.3422843e-15) triclinic box = (-2.6623189 -1.5370901 -2.2848295) to (2.6623189 1.5370901 2.2848295) with tilt (1.1701934e-15 -2.1663847e-05 -6.3422843e-15) triclinic box = (-2.6623189 -1.5370901 -2.2848295) to (2.6623189 1.5370901 2.2848295) with tilt (1.1704874e-15 -2.1663847e-05 -6.3422843e-15) triclinic box = (-2.6623189 -1.5370901 -2.2848295) to (2.6623189 1.5370901 2.2848295) with tilt (1.1704874e-15 -2.1669291e-05 -6.3422843e-15) triclinic box = (-2.6623189 -1.5370901 -2.2848295) to (2.6623189 1.5370901 2.2848295) with tilt (1.1704874e-15 -2.1669291e-05 -6.3438778e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585427 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011722898 estimated relative force accuracy = 3.5303159e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.24319455 -3.2394757 18357.671 18357.812 43308.364 -1.1647404e-09 0.18774835 -2.159668e-09 -74.704084 18117.613 18117.752 42742.032 -1.1495094e-09 0.18529321 -2.1314266e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6629877 -1.5370901 -2.2848295) to (2.6629877 1.5370901 2.2848295) with tilt (1.1704874e-15 -2.1669291e-05 -6.3438778e-15) triclinic box = (-2.6629877 -1.5374762 -2.2848295) to (2.6629877 1.5374762 2.2848295) with tilt (1.1704874e-15 -2.1669291e-05 -6.3438778e-15) triclinic box = (-2.6629877 -1.5374762 -2.2854034) to (2.6629877 1.5374762 2.2854034) with tilt (1.1704874e-15 -2.1669291e-05 -6.3438778e-15) triclinic box = (-2.6629877 -1.5374762 -2.2854034) to (2.6629877 1.5374762 2.2854034) with tilt (1.1707814e-15 -2.1669291e-05 -6.3438778e-15) triclinic box = (-2.6629877 -1.5374762 -2.2854034) to (2.6629877 1.5374762 2.2854034) with tilt (1.1707814e-15 -2.1674734e-05 -6.3438778e-15) triclinic box = (-2.6629877 -1.5374762 -2.2854034) to (2.6629877 1.5374762 2.2854034) with tilt (1.1707814e-15 -2.1674734e-05 -6.3454713e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584205 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011729191 estimated relative force accuracy = 3.532211e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.23018217 -3.2395646 17313.142 17313.271 41063.7 -1.1093069e-09 0.18969785 -2.3404654e-09 -74.706135 17086.742 17086.87 40526.721 -1.0948008e-09 0.18721722 -2.3098597e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6636565 -1.5374762 -2.2854034) to (2.6636565 1.5374762 2.2854034) with tilt (1.1707814e-15 -2.1674734e-05 -6.3454713e-15) triclinic box = (-2.6636565 -1.5378623 -2.2854034) to (2.6636565 1.5378623 2.2854034) with tilt (1.1707814e-15 -2.1674734e-05 -6.3454713e-15) triclinic box = (-2.6636565 -1.5378623 -2.2859774) to (2.6636565 1.5378623 2.2859774) with tilt (1.1707814e-15 -2.1674734e-05 -6.3454713e-15) triclinic box = (-2.6636565 -1.5378623 -2.2859774) to (2.6636565 1.5378623 2.2859774) with tilt (1.1710755e-15 -2.1674734e-05 -6.3454713e-15) triclinic box = (-2.6636565 -1.5378623 -2.2859774) to (2.6636565 1.5378623 2.2859774) with tilt (1.1710755e-15 -2.1680177e-05 -6.3454713e-15) triclinic box = (-2.6636565 -1.5378623 -2.2859774) to (2.6636565 1.5378623 2.2859774) with tilt (1.1710755e-15 -2.1680177e-05 -6.3470649e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30582985 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001173549 estimated relative force accuracy = 3.534108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.2171699 -3.2396463 16276.015 16276.124 38828.757 -1.2498957e-09 0.19715324 -2.3419676e-09 -74.708018 16063.178 16063.285 38321.004 -1.2335511e-09 0.19457512 -2.3113423e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6643252 -1.5378623 -2.2859774) to (2.6643252 1.5378623 2.2859774) with tilt (1.1710755e-15 -2.1680177e-05 -6.3470649e-15) triclinic box = (-2.6643252 -1.5382484 -2.2859774) to (2.6643252 1.5382484 2.2859774) with tilt (1.1710755e-15 -2.1680177e-05 -6.3470649e-15) triclinic box = (-2.6643252 -1.5382484 -2.2865513) to (2.6643252 1.5382484 2.2865513) with tilt (1.1710755e-15 -2.1680177e-05 -6.3470649e-15) triclinic box = (-2.6643252 -1.5382484 -2.2865513) to (2.6643252 1.5382484 2.2865513) with tilt (1.1713695e-15 -2.1680177e-05 -6.3470649e-15) triclinic box = (-2.6643252 -1.5382484 -2.2865513) to (2.6643252 1.5382484 2.2865513) with tilt (1.1713695e-15 -2.168562e-05 -6.3470649e-15) triclinic box = (-2.6643252 -1.5382484 -2.2865513) to (2.6643252 1.5382484 2.2865513) with tilt (1.1713695e-15 -2.168562e-05 -6.3486584e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30147422 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015911532 estimated relative force accuracy = 4.7917107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 622 0.20415871 -3.2397295 15243.128 15243.262 36597.006 -1.449732e-09 0.19182674 -2.4429434e-09 -74.709937 15043.797 15043.929 36118.437 -1.4307742e-09 0.18931827 -2.4109976e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.664994 -1.5382484 -2.2865513) to (2.664994 1.5382484 2.2865513) with tilt (1.1713695e-15 -2.168562e-05 -6.3486584e-15) triclinic box = (-2.664994 -1.5386345 -2.2865513) to (2.664994 1.5386345 2.2865513) with tilt (1.1713695e-15 -2.168562e-05 -6.3486584e-15) triclinic box = (-2.664994 -1.5386345 -2.2871252) to (2.664994 1.5386345 2.2871252) with tilt (1.1713695e-15 -2.168562e-05 -6.3486584e-15) triclinic box = (-2.664994 -1.5386345 -2.2871252) to (2.664994 1.5386345 2.2871252) with tilt (1.1716635e-15 -2.168562e-05 -6.3486584e-15) triclinic box = (-2.664994 -1.5386345 -2.2871252) to (2.664994 1.5386345 2.2871252) with tilt (1.1716635e-15 -2.1691063e-05 -6.3486584e-15) triclinic box = (-2.664994 -1.5386345 -2.2871252) to (2.664994 1.5386345 2.2871252) with tilt (1.1716635e-15 -2.1691063e-05 -6.350252e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580543 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011748106 estimated relative force accuracy = 3.5379073e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.19114659 -3.2397499 14238.948 14239.035 34380.443 -1.5737417e-09 0.17811789 -2.1976166e-09 -74.710408 14052.75 14052.835 33930.859 -1.5531623e-09 0.17578869 -2.168879e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6656627 -1.5386345 -2.2871252) to (2.6656627 1.5386345 2.2871252) with tilt (1.1716635e-15 -2.1691063e-05 -6.350252e-15) triclinic box = (-2.6656627 -1.5390206 -2.2871252) to (2.6656627 1.5390206 2.2871252) with tilt (1.1716635e-15 -2.1691063e-05 -6.350252e-15) triclinic box = (-2.6656627 -1.5390206 -2.2876992) to (2.6656627 1.5390206 2.2876992) with tilt (1.1716635e-15 -2.1691063e-05 -6.350252e-15) triclinic box = (-2.6656627 -1.5390206 -2.2876992) to (2.6656627 1.5390206 2.2876992) with tilt (1.1719575e-15 -2.1691063e-05 -6.350252e-15) triclinic box = (-2.6656627 -1.5390206 -2.2876992) to (2.6656627 1.5390206 2.2876992) with tilt (1.1719575e-15 -2.1696507e-05 -6.350252e-15) triclinic box = (-2.6656627 -1.5390206 -2.2876992) to (2.6656627 1.5390206 2.2876992) with tilt (1.1719575e-15 -2.1696507e-05 -6.3518455e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579323 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011754423 estimated relative force accuracy = 3.5398096e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.17813525 -3.2398175 13216.103 13216.207 32161.046 -1.6532202e-09 0.19937901 -3.1079773e-09 -74.711968 13043.28 13043.382 31740.484 -1.6316015e-09 0.19677179 -3.0673351e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6663315 -1.5390206 -2.2876992) to (2.6663315 1.5390206 2.2876992) with tilt (1.1719575e-15 -2.1696507e-05 -6.3518455e-15) triclinic box = (-2.6663315 -1.5394067 -2.2876992) to (2.6663315 1.5394067 2.2876992) with tilt (1.1719575e-15 -2.1696507e-05 -6.3518455e-15) triclinic box = (-2.6663315 -1.5394067 -2.2882731) to (2.6663315 1.5394067 2.2882731) with tilt (1.1719575e-15 -2.1696507e-05 -6.3518455e-15) triclinic box = (-2.6663315 -1.5394067 -2.2882731) to (2.6663315 1.5394067 2.2882731) with tilt (1.1722515e-15 -2.1696507e-05 -6.3518455e-15) triclinic box = (-2.6663315 -1.5394067 -2.2882731) to (2.6663315 1.5394067 2.2882731) with tilt (1.1722515e-15 -2.170195e-05 -6.3518455e-15) triclinic box = (-2.6663315 -1.5394067 -2.2882731) to (2.6663315 1.5394067 2.2882731) with tilt (1.1722515e-15 -2.170195e-05 -6.353439e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578102 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011760746 estimated relative force accuracy = 3.5417138e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.16512483 -3.2398876 12197.466 12197.559 29948.054 -1.2826179e-09 0.17857274 -2.7359643e-09 -74.713585 12037.963 12038.055 29556.431 -1.2658454e-09 0.17623759 -2.7001868e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6670002 -1.5394067 -2.2882731) to (2.6670002 1.5394067 2.2882731) with tilt (1.1722515e-15 -2.170195e-05 -6.353439e-15) triclinic box = (-2.6670002 -1.5397928 -2.2882731) to (2.6670002 1.5397928 2.2882731) with tilt (1.1722515e-15 -2.170195e-05 -6.353439e-15) triclinic box = (-2.6670002 -1.5397928 -2.288847) to (2.6670002 1.5397928 2.288847) with tilt (1.1722515e-15 -2.170195e-05 -6.353439e-15) triclinic box = (-2.6670002 -1.5397928 -2.288847) to (2.6670002 1.5397928 2.288847) with tilt (1.1725455e-15 -2.170195e-05 -6.353439e-15) triclinic box = (-2.6670002 -1.5397928 -2.288847) to (2.6670002 1.5397928 2.288847) with tilt (1.1725455e-15 -2.1707393e-05 -6.353439e-15) triclinic box = (-2.6670002 -1.5397928 -2.288847) to (2.6670002 1.5397928 2.288847) with tilt (1.1725455e-15 -2.1707393e-05 -6.3550326e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30576882 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011767075 estimated relative force accuracy = 3.5436197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.1521148 -3.2399493 11184.764 11184.876 27741.81 -1.5957026e-09 0.18366984 -2.8716568e-09 -74.715007 11038.503 11038.615 27379.038 -1.574836e-09 0.18126804 -2.8341049e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.667669 -1.5397928 -2.288847) to (2.667669 1.5397928 2.288847) with tilt (1.1725455e-15 -2.1707393e-05 -6.3550326e-15) triclinic box = (-2.667669 -1.5401789 -2.288847) to (2.667669 1.5401789 2.288847) with tilt (1.1725455e-15 -2.1707393e-05 -6.3550326e-15) triclinic box = (-2.667669 -1.5401789 -2.289421) to (2.667669 1.5401789 2.289421) with tilt (1.1725455e-15 -2.1707393e-05 -6.3550326e-15) triclinic box = (-2.667669 -1.5401789 -2.289421) to (2.667669 1.5401789 2.289421) with tilt (1.1728396e-15 -2.1707393e-05 -6.3550326e-15) triclinic box = (-2.667669 -1.5401789 -2.289421) to (2.667669 1.5401789 2.289421) with tilt (1.1728396e-15 -2.1712836e-05 -6.3550326e-15) triclinic box = (-2.667669 -1.5401789 -2.289421) to (2.667669 1.5401789 2.289421) with tilt (1.1728396e-15 -2.1712836e-05 -6.3566261e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30141884 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015957351 estimated relative force accuracy = 4.8055088e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 622 0.13910421 -3.2400047 10176.768 10176.837 25540.481 -1.6886839e-09 0.18847899 -3.0230673e-09 -74.716283 10043.689 10043.757 25206.495 -1.6666015e-09 0.1860143 -2.9835355e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6683377 -1.5401789 -2.289421) to (2.6683377 1.5401789 2.289421) with tilt (1.1728396e-15 -2.1712836e-05 -6.3566261e-15) triclinic box = (-2.6683377 -1.540565 -2.289421) to (2.6683377 1.540565 2.289421) with tilt (1.1728396e-15 -2.1712836e-05 -6.3566261e-15) triclinic box = (-2.6683377 -1.540565 -2.2899949) to (2.6683377 1.540565 2.2899949) with tilt (1.1728396e-15 -2.1712836e-05 -6.3566261e-15) triclinic box = (-2.6683377 -1.540565 -2.2899949) to (2.6683377 1.540565 2.2899949) with tilt (1.1731336e-15 -2.1712836e-05 -6.3566261e-15) triclinic box = (-2.6683377 -1.540565 -2.2899949) to (2.6683377 1.540565 2.2899949) with tilt (1.1731336e-15 -2.1718279e-05 -6.3566261e-15) triclinic box = (-2.6683377 -1.540565 -2.2899949) to (2.6683377 1.540565 2.2899949) with tilt (1.1731336e-15 -2.1718279e-05 -6.3582197e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574442 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011779751 estimated relative force accuracy = 3.547437e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.12609428 -3.2400555 9175.293 9175.3845 23346.981 -1.5221838e-09 0.19741312 -2.6786524e-09 -74.717454 9055.3101 9055.4004 23041.679 -1.5022786e-09 0.1948316 -2.6436244e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6690065 -1.540565 -2.2899949) to (2.6690065 1.540565 2.2899949) with tilt (1.1731336e-15 -2.1718279e-05 -6.3582197e-15) triclinic box = (-2.6690065 -1.5409511 -2.2899949) to (2.6690065 1.5409511 2.2899949) with tilt (1.1731336e-15 -2.1718279e-05 -6.3582197e-15) triclinic box = (-2.6690065 -1.5409511 -2.2905688) to (2.6690065 1.5409511 2.2905688) with tilt (1.1731336e-15 -2.1718279e-05 -6.3582197e-15) triclinic box = (-2.6690065 -1.5409511 -2.2905688) to (2.6690065 1.5409511 2.2905688) with tilt (1.1734276e-15 -2.1718279e-05 -6.3582197e-15) triclinic box = (-2.6690065 -1.5409511 -2.2905688) to (2.6690065 1.5409511 2.2905688) with tilt (1.1734276e-15 -2.1723722e-05 -6.3582197e-15) triclinic box = (-2.6690065 -1.5409511 -2.2905688) to (2.6690065 1.5409511 2.2905688) with tilt (1.1734276e-15 -2.1723722e-05 -6.3598132e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573223 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011786098 estimated relative force accuracy = 3.5493484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.11308508 -3.2401042 8177.7732 8177.873 21159.142 -1.4050075e-09 0.1775472 -2.9756523e-09 -74.718579 8070.8346 8070.9331 20882.449 -1.3866346e-09 0.17522546 -2.9367405e-09 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6696753 -1.5409511 -2.2905688) to (2.6696753 1.5409511 2.2905688) with tilt (1.1734276e-15 -2.1723722e-05 -6.3598132e-15) triclinic box = (-2.6696753 -1.5413372 -2.2905688) to (2.6696753 1.5413372 2.2905688) with tilt (1.1734276e-15 -2.1723722e-05 -6.3598132e-15) triclinic box = (-2.6696753 -1.5413372 -2.2911428) to (2.6696753 1.5413372 2.2911428) with tilt (1.1734276e-15 -2.1723722e-05 -6.3598132e-15) triclinic box = (-2.6696753 -1.5413372 -2.2911428) to (2.6696753 1.5413372 2.2911428) with tilt (1.1737216e-15 -2.1723722e-05 -6.3598132e-15) triclinic box = (-2.6696753 -1.5413372 -2.2911428) to (2.6696753 1.5413372 2.2911428) with tilt (1.1737216e-15 -2.1729166e-05 -6.3598132e-15) triclinic box = (-2.6696753 -1.5413372 -2.2911428) to (2.6696753 1.5413372 2.2911428) with tilt (1.1737216e-15 -2.1729166e-05 -6.3614067e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572003 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011792451 estimated relative force accuracy = 3.5512615e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.1000752 -3.2401462 7185.848 7185.9118 18976.978 -1.6400122e-09 0.173622 -3.2196404e-09 -74.719547 7091.8806 7091.9436 18728.822 -1.6185662e-09 0.17135159 -3.1775381e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.670344 -1.5413372 -2.2911428) to (2.670344 1.5413372 2.2911428) with tilt (1.1737216e-15 -2.1729166e-05 -6.3614067e-15) triclinic box = (-2.670344 -1.5417233 -2.2911428) to (2.670344 1.5417233 2.2911428) with tilt (1.1737216e-15 -2.1729166e-05 -6.3614067e-15) triclinic box = (-2.670344 -1.5417233 -2.2917167) to (2.670344 1.5417233 2.2917167) with tilt (1.1737216e-15 -2.1729166e-05 -6.3614067e-15) triclinic box = (-2.670344 -1.5417233 -2.2917167) to (2.670344 1.5417233 2.2917167) with tilt (1.1740156e-15 -2.1729166e-05 -6.3614067e-15) triclinic box = (-2.670344 -1.5417233 -2.2917167) to (2.670344 1.5417233 2.2917167) with tilt (1.1740156e-15 -2.1734609e-05 -6.3614067e-15) triclinic box = (-2.670344 -1.5417233 -2.2917167) to (2.670344 1.5417233 2.2917167) with tilt (1.1740156e-15 -2.1734609e-05 -6.3630003e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30570784 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001179881 estimated relative force accuracy = 3.5531765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.087066328 -3.2401789 6199.7996 6199.8757 16801.871 -1.5048502e-09 0.18091712 -3.0862951e-09 -74.7203 6118.7265 6118.8016 16582.157 -1.4851717e-09 0.17855132 -3.0459365e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6710128 -1.5417233 -2.2917167) to (2.6710128 1.5417233 2.2917167) with tilt (1.1740156e-15 -2.1734609e-05 -6.3630003e-15) triclinic box = (-2.6710128 -1.5421094 -2.2917167) to (2.6710128 1.5421094 2.2917167) with tilt (1.1740156e-15 -2.1734609e-05 -6.3630003e-15) triclinic box = (-2.6710128 -1.5421094 -2.2922906) to (2.6710128 1.5421094 2.2922906) with tilt (1.1740156e-15 -2.1734609e-05 -6.3630003e-15) triclinic box = (-2.6710128 -1.5421094 -2.2922906) to (2.6710128 1.5421094 2.2922906) with tilt (1.1743097e-15 -2.1734609e-05 -6.3630003e-15) triclinic box = (-2.6710128 -1.5421094 -2.2922906) to (2.6710128 1.5421094 2.2922906) with tilt (1.1743097e-15 -2.1740052e-05 -6.3630003e-15) triclinic box = (-2.6710128 -1.5421094 -2.2922906) to (2.6710128 1.5421094 2.2922906) with tilt (1.1743097e-15 -2.1740052e-05 -6.3645938e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569565 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011805174 estimated relative force accuracy = 3.5550932e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.074059408 -3.2402142 5217.9264 5217.9787 14632.144 -1.4971153e-09 0.17935062 -3.1296479e-09 -74.721116 5149.693 5149.7446 14440.803 -1.4775379e-09 0.1770053 -3.0887223e-09 Loop time of 7.72e-07 on 1 procs for 0 steps with 10 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 | | 7.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6716815 -1.5421094 -2.2922906) to (2.6716815 1.5421094 2.2922906) with tilt (1.1743097e-15 -2.1740052e-05 -6.3645938e-15) triclinic box = (-2.6716815 -1.5424955 -2.2922906) to (2.6716815 1.5424955 2.2922906) with tilt (1.1743097e-15 -2.1740052e-05 -6.3645938e-15) triclinic box = (-2.6716815 -1.5424955 -2.2928646) to (2.6716815 1.5424955 2.2928646) with tilt (1.1743097e-15 -2.1740052e-05 -6.3645938e-15) triclinic box = (-2.6716815 -1.5424955 -2.2928646) to (2.6716815 1.5424955 2.2928646) with tilt (1.1746037e-15 -2.1740052e-05 -6.3645938e-15) triclinic box = (-2.6716815 -1.5424955 -2.2928646) to (2.6716815 1.5424955 2.2928646) with tilt (1.1746037e-15 -2.1745495e-05 -6.3645938e-15) triclinic box = (-2.6716815 -1.5424955 -2.2928646) to (2.6716815 1.5424955 2.2928646) with tilt (1.1746037e-15 -2.1745495e-05 -6.3661873e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568346 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011811545 estimated relative force accuracy = 3.5570118e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.061050761 -3.2402433 4241.1686 4241.2368 12468.974 -1.4892717e-09 0.17322667 -3.2294827e-09 -74.721787 4185.708 4185.7752 12305.921 -1.4697969e-09 0.17096143 -3.1872516e-09 Loop time of 7.51e-07 on 1 procs for 0 steps with 10 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6723503 -1.5424955 -2.2928646) to (2.6723503 1.5424955 2.2928646) with tilt (1.1746037e-15 -2.1745495e-05 -6.3661873e-15) triclinic box = (-2.6723503 -1.5428817 -2.2928646) to (2.6723503 1.5428817 2.2928646) with tilt (1.1746037e-15 -2.1745495e-05 -6.3661873e-15) triclinic box = (-2.6723503 -1.5428817 -2.2934385) to (2.6723503 1.5428817 2.2934385) with tilt (1.1746037e-15 -2.1745495e-05 -6.3661873e-15) triclinic box = (-2.6723503 -1.5428817 -2.2934385) to (2.6723503 1.5428817 2.2934385) with tilt (1.1748977e-15 -2.1745495e-05 -6.3661873e-15) triclinic box = (-2.6723503 -1.5428817 -2.2934385) to (2.6723503 1.5428817 2.2934385) with tilt (1.1748977e-15 -2.1750938e-05 -6.3661873e-15) triclinic box = (-2.6723503 -1.5428817 -2.2934385) to (2.6723503 1.5428817 2.2934385) with tilt (1.1748977e-15 -2.1750938e-05 -6.3677809e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567127 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011817922 estimated relative force accuracy = 3.5589321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.048043616 -3.2402616 3270.648 3270.711 10312.64 -1.5381865e-09 0.17886191 -3.072358e-09 -74.722208 3227.8786 3227.9408 10177.784 -1.5180721e-09 0.17652298 -3.0321816e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.673019 -1.5428817 -2.2934385) to (2.673019 1.5428817 2.2934385) with tilt (1.1748977e-15 -2.1750938e-05 -6.3677809e-15) triclinic box = (-2.673019 -1.5432678 -2.2934385) to (2.673019 1.5432678 2.2934385) with tilt (1.1748977e-15 -2.1750938e-05 -6.3677809e-15) triclinic box = (-2.673019 -1.5432678 -2.2940124) to (2.673019 1.5432678 2.2940124) with tilt (1.1748977e-15 -2.1750938e-05 -6.3677809e-15) triclinic box = (-2.673019 -1.5432678 -2.2940124) to (2.673019 1.5432678 2.2940124) with tilt (1.1751917e-15 -2.1750938e-05 -6.3677809e-15) triclinic box = (-2.673019 -1.5432678 -2.2940124) to (2.673019 1.5432678 2.2940124) with tilt (1.1751917e-15 -2.1756382e-05 -6.3677809e-15) triclinic box = (-2.673019 -1.5432678 -2.2940124) to (2.673019 1.5432678 2.2940124) with tilt (1.1751917e-15 -2.1756382e-05 -6.3693744e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30133023 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016031051 estimated relative force accuracy = 4.8277034e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 622 0.035037698 -3.2402801 2303.3602 2303.417 8160.7863 -1.66724e-09 0.18292762 -2.9341653e-09 -74.722634 2273.2398 2273.2958 8054.0699 -1.6454379e-09 0.18053553 -2.895796e-09 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6736878 -1.5432678 -2.2940124) to (2.6736878 1.5432678 2.2940124) with tilt (1.1751917e-15 -2.1756382e-05 -6.3693744e-15) triclinic box = (-2.6736878 -1.5436539 -2.2940124) to (2.6736878 1.5436539 2.2940124) with tilt (1.1751917e-15 -2.1756382e-05 -6.3693744e-15) triclinic box = (-2.6736878 -1.5436539 -2.2945864) to (2.6736878 1.5436539 2.2945864) with tilt (1.1751917e-15 -2.1756382e-05 -6.3693744e-15) triclinic box = (-2.6736878 -1.5436539 -2.2945864) to (2.6736878 1.5436539 2.2945864) with tilt (1.1754857e-15 -2.1756382e-05 -6.3693744e-15) triclinic box = (-2.6736878 -1.5436539 -2.2945864) to (2.6736878 1.5436539 2.2945864) with tilt (1.1754857e-15 -2.1761825e-05 -6.3693744e-15) triclinic box = (-2.6736878 -1.5436539 -2.2945864) to (2.6736878 1.5436539 2.2945864) with tilt (1.1754857e-15 -2.1761825e-05 -6.370968e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056469 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011830693 estimated relative force accuracy = 3.5627781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.02203035 -3.2402962 1342.4381 1342.4842 6016.3183 -1.3661923e-09 0.17567892 -3.0565148e-09 -74.723007 1324.8834 1324.9289 5937.6446 -1.348327e-09 0.17338162 -3.0165456e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6743566 -1.5436539 -2.2945864) to (2.6743566 1.5436539 2.2945864) with tilt (1.1754857e-15 -2.1761825e-05 -6.370968e-15) triclinic box = (-2.6743566 -1.54404 -2.2945864) to (2.6743566 1.54404 2.2945864) with tilt (1.1754857e-15 -2.1761825e-05 -6.370968e-15) triclinic box = (-2.6743566 -1.54404 -2.2951603) to (2.6743566 1.54404 2.2951603) with tilt (1.1754857e-15 -2.1761825e-05 -6.370968e-15) triclinic box = (-2.6743566 -1.54404 -2.2951603) to (2.6743566 1.54404 2.2951603) with tilt (1.1757798e-15 -2.1761825e-05 -6.370968e-15) triclinic box = (-2.6743566 -1.54404 -2.2951603) to (2.6743566 1.54404 2.2951603) with tilt (1.1757798e-15 -2.1767268e-05 -6.370968e-15) triclinic box = (-2.6743566 -1.54404 -2.2951603) to (2.6743566 1.54404 2.2951603) with tilt (1.1757798e-15 -2.1767268e-05 -6.3725615e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30130807 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016049551 estimated relative force accuracy = 4.8332747e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 622 0.0090240549 -3.2403012 386.19325 386.25828 3876.7765 -1.457234e-09 0.17129578 -3.0938572e-09 -74.72312 381.1431 381.20728 3826.0809 -1.4381782e-09 0.16905579 -3.0533997e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6750253 -1.54404 -2.2951603) to (2.6750253 1.54404 2.2951603) with tilt (1.1757798e-15 -2.1767268e-05 -6.3725615e-15) triclinic box = (-2.6750253 -1.5444261 -2.2951603) to (2.6750253 1.5444261 2.2951603) with tilt (1.1757798e-15 -2.1767268e-05 -6.3725615e-15) triclinic box = (-2.6750253 -1.5444261 -2.2957342) to (2.6750253 1.5444261 2.2957342) with tilt (1.1757798e-15 -2.1767268e-05 -6.3725615e-15) triclinic box = (-2.6750253 -1.5444261 -2.2957342) to (2.6750253 1.5444261 2.2957342) with tilt (1.1760738e-15 -2.1767268e-05 -6.3725615e-15) triclinic box = (-2.6750253 -1.5444261 -2.2957342) to (2.6750253 1.5444261 2.2957342) with tilt (1.1760738e-15 -2.1772711e-05 -6.3725615e-15) triclinic box = (-2.6750253 -1.5444261 -2.2957342) to (2.6750253 1.5444261 2.2957342) with tilt (1.1760738e-15 -2.1772711e-05 -6.374155e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30562254 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011843488 estimated relative force accuracy = 3.5666314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.0039844116 -3.2402874 -558.15804 -558.1342 1749.5177 -1.4051464e-09 0.17694895 -2.9618864e-09 -74.722803 -550.85916 -550.83562 1726.6398 -1.3867716e-09 0.17463503 -2.9231546e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6756941 -1.5444261 -2.2957342) to (2.6756941 1.5444261 2.2957342) with tilt (1.1760738e-15 -2.1772711e-05 -6.374155e-15) triclinic box = (-2.6756941 -1.5448122 -2.2957342) to (2.6756941 1.5448122 2.2957342) with tilt (1.1760738e-15 -2.1772711e-05 -6.374155e-15) triclinic box = (-2.6756941 -1.5448122 -2.2963082) to (2.6756941 1.5448122 2.2963082) with tilt (1.1760738e-15 -2.1772711e-05 -6.374155e-15) triclinic box = (-2.6756941 -1.5448122 -2.2963082) to (2.6756941 1.5448122 2.2963082) with tilt (1.1763678e-15 -2.1772711e-05 -6.374155e-15) triclinic box = (-2.6756941 -1.5448122 -2.2963082) to (2.6756941 1.5448122 2.2963082) with tilt (1.1763678e-15 -2.1778154e-05 -6.374155e-15) triclinic box = (-2.6756941 -1.5448122 -2.2963082) to (2.6756941 1.5448122 2.2963082) with tilt (1.1763678e-15 -2.1778154e-05 -6.3757486e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30128592 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016068081 estimated relative force accuracy = 4.838855e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 622 0.016989129 -3.2402906 -1506.1679 -1506.1458 -378.549 -1.596371e-09 0.16139334 -3.1907986e-09 -74.722877 -1486.4721 -1486.4503 -373.59882 -1.5754956e-09 0.15928284 -3.1490733e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6763628 -1.5448122 -2.2963082) to (2.6763628 1.5448122 2.2963082) with tilt (1.1763678e-15 -2.1778154e-05 -6.3757486e-15) triclinic box = (-2.6763628 -1.5451983 -2.2963082) to (2.6763628 1.5451983 2.2963082) with tilt (1.1763678e-15 -2.1778154e-05 -6.3757486e-15) triclinic box = (-2.6763628 -1.5451983 -2.2968821) to (2.6763628 1.5451983 2.2968821) with tilt (1.1763678e-15 -2.1778154e-05 -6.3757486e-15) triclinic box = (-2.6763628 -1.5451983 -2.2968821) to (2.6763628 1.5451983 2.2968821) with tilt (1.1766618e-15 -2.1778154e-05 -6.3757486e-15) triclinic box = (-2.6763628 -1.5451983 -2.2968821) to (2.6763628 1.5451983 2.2968821) with tilt (1.1766618e-15 -2.1783597e-05 -6.3757486e-15) triclinic box = (-2.6763628 -1.5451983 -2.2968821) to (2.6763628 1.5451983 2.2968821) with tilt (1.1766618e-15 -2.1783597e-05 -6.3773421e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30559818 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011856307 estimated relative force accuracy = 3.5704918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.029995683 -3.240282 -2445.8264 -2445.7931 -2498.8651 -2.0097998e-09 0.17573359 -3.3686159e-09 -74.722679 -2413.843 -2413.8101 -2466.1881 -1.9835182e-09 0.17343557 -3.3245654e-09 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6770316 -1.5451983 -2.2968821) to (2.6770316 1.5451983 2.2968821) with tilt (1.1766618e-15 -2.1783597e-05 -6.3773421e-15) triclinic box = (-2.6770316 -1.5455844 -2.2968821) to (2.6770316 1.5455844 2.2968821) with tilt (1.1766618e-15 -2.1783597e-05 -6.3773421e-15) triclinic box = (-2.6770316 -1.5455844 -2.297456) to (2.6770316 1.5455844 2.297456) with tilt (1.1766618e-15 -2.1783597e-05 -6.3773421e-15) triclinic box = (-2.6770316 -1.5455844 -2.297456) to (2.6770316 1.5455844 2.297456) with tilt (1.1769558e-15 -2.1783597e-05 -6.3773421e-15) triclinic box = (-2.6770316 -1.5455844 -2.297456) to (2.6770316 1.5455844 2.297456) with tilt (1.1769558e-15 -2.1789041e-05 -6.3773421e-15) triclinic box = (-2.6770316 -1.5455844 -2.297456) to (2.6770316 1.5455844 2.297456) with tilt (1.1769558e-15 -2.1789041e-05 -6.3789357e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.305586 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011862726 estimated relative force accuracy = 3.5724246e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.043001074 -3.2402701 -3381.7851 -3381.7153 -4613.9951 -1.5481805e-09 0.16953823 -3.3081175e-09 -74.722403 -3337.5624 -3337.4935 -4553.6591 -1.5279353e-09 0.16732123 -3.2648582e-09 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6777003 -1.5455844 -2.297456) to (2.6777003 1.5455844 2.297456) with tilt (1.1769558e-15 -2.1789041e-05 -6.3789357e-15) triclinic box = (-2.6777003 -1.5459705 -2.297456) to (2.6777003 1.5459705 2.297456) with tilt (1.1769558e-15 -2.1789041e-05 -6.3789357e-15) triclinic box = (-2.6777003 -1.5459705 -2.29803) to (2.6777003 1.5459705 2.29803) with tilt (1.1769558e-15 -2.1789041e-05 -6.3789357e-15) triclinic box = (-2.6777003 -1.5459705 -2.29803) to (2.6777003 1.5459705 2.29803) with tilt (1.1772498e-15 -2.1789041e-05 -6.3789357e-15) triclinic box = (-2.6777003 -1.5459705 -2.29803) to (2.6777003 1.5459705 2.29803) with tilt (1.1772498e-15 -2.1794484e-05 -6.3789357e-15) triclinic box = (-2.6777003 -1.5459705 -2.29803) to (2.6777003 1.5459705 2.29803) with tilt (1.1772498e-15 -2.1794484e-05 -6.3805292e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557383 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001186915 estimated relative force accuracy = 3.5743593e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.056004874 -3.2402533 -4313.2856 -4313.2618 -6723.4687 -1.5741741e-09 0.1635126 -3.4270958e-09 -74.722017 -4256.8819 -4256.8584 -6635.5477 -1.553589e-09 0.16137439 -3.3822806e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7374 Ave neighs/atom = 737.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6783691 -1.5459705 -2.29803) to (2.6783691 1.5459705 2.29803) with tilt (1.1772498e-15 -2.1794484e-05 -6.3805292e-15) triclinic box = (-2.6783691 -1.5463566 -2.29803) to (2.6783691 1.5463566 2.29803) with tilt (1.1772498e-15 -2.1794484e-05 -6.3805292e-15) triclinic box = (-2.6783691 -1.5463566 -2.2986039) to (2.6783691 1.5463566 2.2986039) with tilt (1.1772498e-15 -2.1794484e-05 -6.3805292e-15) triclinic box = (-2.6783691 -1.5463566 -2.2986039) to (2.6783691 1.5463566 2.2986039) with tilt (1.1775439e-15 -2.1794484e-05 -6.3805292e-15) triclinic box = (-2.6783691 -1.5463566 -2.2986039) to (2.6783691 1.5463566 2.2986039) with tilt (1.1775439e-15 -2.1799927e-05 -6.3805292e-15) triclinic box = (-2.6783691 -1.5463566 -2.2986039) to (2.6783691 1.5463566 2.2986039) with tilt (1.1775439e-15 -2.1799927e-05 -6.3821227e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556166 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001187558 estimated relative force accuracy = 3.5762958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.06900904 -3.2402343 -5239.823 -5239.7383 -8826.7303 -1.8530844e-09 0.15935726 -3.4305513e-09 -74.721579 -5171.3033 -5171.2197 -8711.3055 -1.8288522e-09 0.15727339 -3.3856909e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6790378 -1.5463566 -2.2986039) to (2.6790378 1.5463566 2.2986039) with tilt (1.1775439e-15 -2.1799927e-05 -6.3821227e-15) triclinic box = (-2.6790378 -1.5467427 -2.2986039) to (2.6790378 1.5467427 2.2986039) with tilt (1.1775439e-15 -2.1799927e-05 -6.3821227e-15) triclinic box = (-2.6790378 -1.5467427 -2.2991778) to (2.6790378 1.5467427 2.2991778) with tilt (1.1775439e-15 -2.1799927e-05 -6.3821227e-15) triclinic box = (-2.6790378 -1.5467427 -2.2991778) to (2.6790378 1.5467427 2.2991778) with tilt (1.1778379e-15 -2.1799927e-05 -6.3821227e-15) triclinic box = (-2.6790378 -1.5467427 -2.2991778) to (2.6790378 1.5467427 2.2991778) with tilt (1.1778379e-15 -2.180537e-05 -6.3821227e-15) triclinic box = (-2.6790378 -1.5467427 -2.2991778) to (2.6790378 1.5467427 2.2991778) with tilt (1.1778379e-15 -2.180537e-05 -6.3837163e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30554949 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011882017 estimated relative force accuracy = 3.578234e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.082013352 -3.2402083 -6161.1242 -6161.1234 -10924.432 -1.9337291e-09 0.16808544 -3.5323748e-09 -74.720979 -6080.5568 -6080.556 -10781.576 -1.9084422e-09 0.16588744 -3.4861829e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6797066 -1.5467427 -2.2991778) to (2.6797066 1.5467427 2.2991778) with tilt (1.1778379e-15 -2.180537e-05 -6.3837163e-15) triclinic box = (-2.6797066 -1.5471288 -2.2991778) to (2.6797066 1.5471288 2.2991778) with tilt (1.1778379e-15 -2.180537e-05 -6.3837163e-15) triclinic box = (-2.6797066 -1.5471288 -2.2997518) to (2.6797066 1.5471288 2.2997518) with tilt (1.1778379e-15 -2.180537e-05 -6.3837163e-15) triclinic box = (-2.6797066 -1.5471288 -2.2997518) to (2.6797066 1.5471288 2.2997518) with tilt (1.1781319e-15 -2.180537e-05 -6.3837163e-15) triclinic box = (-2.6797066 -1.5471288 -2.2997518) to (2.6797066 1.5471288 2.2997518) with tilt (1.1781319e-15 -2.1810813e-05 -6.3837163e-15) triclinic box = (-2.6797066 -1.5471288 -2.2997518) to (2.6797066 1.5471288 2.2997518) with tilt (1.1781319e-15 -2.1810813e-05 -6.3853098e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30553732 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011888459 estimated relative force accuracy = 3.5801741e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.095017322 -3.2401776 -7077.7455 -7077.6882 -13016.278 -1.7258764e-09 0.15574125 -3.5207874e-09 -74.720271 -6985.1917 -6985.1352 -12846.067 -1.7033076e-09 0.15370466 -3.474747e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6803754 -1.5471288 -2.2997518) to (2.6803754 1.5471288 2.2997518) with tilt (1.1781319e-15 -2.1810813e-05 -6.3853098e-15) triclinic box = (-2.6803754 -1.5475149 -2.2997518) to (2.6803754 1.5475149 2.2997518) with tilt (1.1781319e-15 -2.1810813e-05 -6.3853098e-15) triclinic box = (-2.6803754 -1.5475149 -2.3003257) to (2.6803754 1.5475149 2.3003257) with tilt (1.1781319e-15 -2.1810813e-05 -6.3853098e-15) triclinic box = (-2.6803754 -1.5475149 -2.3003257) to (2.6803754 1.5475149 2.3003257) with tilt (1.1784259e-15 -2.1810813e-05 -6.3853098e-15) triclinic box = (-2.6803754 -1.5475149 -2.3003257) to (2.6803754 1.5475149 2.3003257) with tilt (1.1784259e-15 -2.1816256e-05 -6.3853098e-15) triclinic box = (-2.6803754 -1.5475149 -2.3003257) to (2.6803754 1.5475149 2.3003257) with tilt (1.1784259e-15 -2.1816256e-05 -6.3869034e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30120836 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016133173 estimated relative force accuracy = 4.8584572e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 622 0.10801868 -3.2401446 -7991.2324 -7991.2236 -15102.799 -1.7354963e-09 0.16403464 -4.0903325e-09 -74.71951 -7886.7332 -7886.7245 -14905.304 -1.7128016e-09 0.16188961 -4.0368444e-09 Loop time of 8.62e-07 on 1 procs for 0 steps with 10 atoms 116.0% 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 | | 8.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6810441 -1.5475149 -2.3003257) to (2.6810441 1.5475149 2.3003257) with tilt (1.1784259e-15 -2.1816256e-05 -6.3869034e-15) triclinic box = (-2.6810441 -1.547901 -2.3003257) to (2.6810441 1.547901 2.3003257) with tilt (1.1784259e-15 -2.1816256e-05 -6.3869034e-15) triclinic box = (-2.6810441 -1.547901 -2.3008996) to (2.6810441 1.547901 2.3008996) with tilt (1.1784259e-15 -2.1816256e-05 -6.3869034e-15) triclinic box = (-2.6810441 -1.547901 -2.3008996) to (2.6810441 1.547901 2.3008996) with tilt (1.1787199e-15 -2.1816256e-05 -6.3869034e-15) triclinic box = (-2.6810441 -1.547901 -2.3008996) to (2.6810441 1.547901 2.3008996) with tilt (1.1787199e-15 -2.18217e-05 -6.3869034e-15) triclinic box = (-2.6810441 -1.547901 -2.3008996) to (2.6810441 1.547901 2.3008996) with tilt (1.1787199e-15 -2.18217e-05 -6.3884969e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30551298 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011901361 estimated relative force accuracy = 3.5840595e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.12102286 -3.2401048 -8897.01 -8896.9516 -17182.462 -1.8952234e-09 0.14974211 -3.6545744e-09 -74.718592 -8780.6662 -8780.6085 -16957.771 -1.8704401e-09 0.14778397 -3.6067845e-09 Loop time of 6.21e-07 on 1 procs for 0 steps with 10 atoms 322.1% 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 | | 6.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6817129 -1.547901 -2.3008996) to (2.6817129 1.547901 2.3008996) with tilt (1.1787199e-15 -2.18217e-05 -6.3884969e-15) triclinic box = (-2.6817129 -1.5482871 -2.3008996) to (2.6817129 1.5482871 2.3008996) with tilt (1.1787199e-15 -2.18217e-05 -6.3884969e-15) triclinic box = (-2.6817129 -1.5482871 -2.3014736) to (2.6817129 1.5482871 2.3014736) with tilt (1.1787199e-15 -2.18217e-05 -6.3884969e-15) triclinic box = (-2.6817129 -1.5482871 -2.3014736) to (2.6817129 1.5482871 2.3014736) with tilt (1.179014e-15 -2.18217e-05 -6.3884969e-15) triclinic box = (-2.6817129 -1.5482871 -2.3014736) to (2.6817129 1.5482871 2.3014736) with tilt (1.179014e-15 -2.1827143e-05 -6.3884969e-15) triclinic box = (-2.6817129 -1.5482871 -2.3014736) to (2.6817129 1.5482871 2.3014736) with tilt (1.179014e-15 -2.1827143e-05 -6.3900904e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30550082 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011907821 estimated relative force accuracy = 3.5860049e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.1340255 -3.2400607 -9799.1244 -9799.1229 -19256.959 -1.6050319e-09 0.15159289 -3.6430537e-09 -74.717574 -9670.9838 -9670.9824 -19005.141 -1.5840433e-09 0.14961055 -3.5954145e-09 Loop time of 7.22e-07 on 1 procs for 0 steps with 10 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6823816 -1.5482871 -2.3014736) to (2.6823816 1.5482871 2.3014736) with tilt (1.179014e-15 -2.1827143e-05 -6.3900904e-15) triclinic box = (-2.6823816 -1.5486733 -2.3014736) to (2.6823816 1.5486733 2.3014736) with tilt (1.179014e-15 -2.1827143e-05 -6.3900904e-15) triclinic box = (-2.6823816 -1.5486733 -2.3020475) to (2.6823816 1.5486733 2.3020475) with tilt (1.179014e-15 -2.1827143e-05 -6.3900904e-15) triclinic box = (-2.6823816 -1.5486733 -2.3020475) to (2.6823816 1.5486733 2.3020475) with tilt (1.179308e-15 -2.1827143e-05 -6.3900904e-15) triclinic box = (-2.6823816 -1.5486733 -2.3020475) to (2.6823816 1.5486733 2.3020475) with tilt (1.179308e-15 -2.1832586e-05 -6.3900904e-15) triclinic box = (-2.6823816 -1.5486733 -2.3020475) to (2.6823816 1.5486733 2.3020475) with tilt (1.179308e-15 -2.1832586e-05 -6.391684e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30548866 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011914287 estimated relative force accuracy = 3.5879521e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.14702706 -3.240013 -10697.307 -10697.234 -21325.682 -1.7416401e-09 0.16415063 -3.6091897e-09 -74.716476 -10557.421 -10557.35 -21046.811 -1.7188652e-09 0.16200408 -3.5619933e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 302.6% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6830504 -1.5486733 -2.3020475) to (2.6830504 1.5486733 2.3020475) with tilt (1.179308e-15 -2.1832586e-05 -6.391684e-15) triclinic box = (-2.6830504 -1.5490594 -2.3020475) to (2.6830504 1.5490594 2.3020475) with tilt (1.179308e-15 -2.1832586e-05 -6.391684e-15) triclinic box = (-2.6830504 -1.5490594 -2.3026214) to (2.6830504 1.5490594 2.3026214) with tilt (1.179308e-15 -2.1832586e-05 -6.391684e-15) triclinic box = (-2.6830504 -1.5490594 -2.3026214) to (2.6830504 1.5490594 2.3026214) with tilt (1.179602e-15 -2.1832586e-05 -6.391684e-15) triclinic box = (-2.6830504 -1.5490594 -2.3026214) to (2.6830504 1.5490594 2.3026214) with tilt (1.179602e-15 -2.1838029e-05 -6.391684e-15) triclinic box = (-2.6830504 -1.5490594 -2.3026214) to (2.6830504 1.5490594 2.3026214) with tilt (1.179602e-15 -2.1838029e-05 -6.3932775e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3054765 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011920759 estimated relative force accuracy = 3.589901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.1600289 -3.2399587 -11589.638 -11589.623 -23388.494 -1.6280298e-09 0.16280339 -3.550874e-09 -74.715222 -11438.083 -11438.069 -23082.649 -1.6067405e-09 0.16067445 -3.5044402e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6837191 -1.5490594 -2.3026214) to (2.6837191 1.5490594 2.3026214) with tilt (1.179602e-15 -2.1838029e-05 -6.3932775e-15) triclinic box = (-2.6837191 -1.5494455 -2.3026214) to (2.6837191 1.5494455 2.3026214) with tilt (1.179602e-15 -2.1838029e-05 -6.3932775e-15) triclinic box = (-2.6837191 -1.5494455 -2.3031954) to (2.6837191 1.5494455 2.3031954) with tilt (1.179602e-15 -2.1838029e-05 -6.3932775e-15) triclinic box = (-2.6837191 -1.5494455 -2.3031954) to (2.6837191 1.5494455 2.3031954) with tilt (1.179896e-15 -2.1838029e-05 -6.3932775e-15) triclinic box = (-2.6837191 -1.5494455 -2.3031954) to (2.6837191 1.5494455 2.3031954) with tilt (1.179896e-15 -2.1843472e-05 -6.3932775e-15) triclinic box = (-2.6837191 -1.5494455 -2.3031954) to (2.6837191 1.5494455 2.3031954) with tilt (1.179896e-15 -2.1843472e-05 -6.394871e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30546434 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011927236 estimated relative force accuracy = 3.5918518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.17303051 -3.2399022 -12477.828 -12477.792 -25446.047 -1.7379865e-09 0.16062525 -3.4726746e-09 -74.713919 -12314.659 -12314.623 -25113.296 -1.7152593e-09 0.15852479 -3.4272634e-09 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6843879 -1.5494455 -2.3031954) to (2.6843879 1.5494455 2.3031954) with tilt (1.179896e-15 -2.1843472e-05 -6.394871e-15) triclinic box = (-2.6843879 -1.5498316 -2.3031954) to (2.6843879 1.5498316 2.3031954) with tilt (1.179896e-15 -2.1843472e-05 -6.394871e-15) triclinic box = (-2.6843879 -1.5498316 -2.3037693) to (2.6843879 1.5498316 2.3037693) with tilt (1.179896e-15 -2.1843472e-05 -6.394871e-15) triclinic box = (-2.6843879 -1.5498316 -2.3037693) to (2.6843879 1.5498316 2.3037693) with tilt (1.18019e-15 -2.1843472e-05 -6.394871e-15) triclinic box = (-2.6843879 -1.5498316 -2.3037693) to (2.6843879 1.5498316 2.3037693) with tilt (1.18019e-15 -2.1848916e-05 -6.394871e-15) triclinic box = (-2.6843879 -1.5498316 -2.3037693) to (2.6843879 1.5498316 2.3037693) with tilt (1.18019e-15 -2.1848916e-05 -6.3964646e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30545218 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001193372 estimated relative force accuracy = 3.5938043e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.18603135 -3.2398395 -13361.462 -13361.489 -27497.325 -1.6357927e-09 0.15027748 -3.5509524e-09 -74.712474 -13186.738 -13186.764 -27137.75 -1.6144019e-09 0.14831234 -3.5045175e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6850567 -1.5498316 -2.3037693) to (2.6850567 1.5498316 2.3037693) with tilt (1.18019e-15 -2.1848916e-05 -6.3964646e-15) triclinic box = (-2.6850567 -1.5502177 -2.3037693) to (2.6850567 1.5502177 2.3037693) with tilt (1.18019e-15 -2.1848916e-05 -6.3964646e-15) triclinic box = (-2.6850567 -1.5502177 -2.3043432) to (2.6850567 1.5502177 2.3043432) with tilt (1.18019e-15 -2.1848916e-05 -6.3964646e-15) triclinic box = (-2.6850567 -1.5502177 -2.3043432) to (2.6850567 1.5502177 2.3043432) with tilt (1.180484e-15 -2.1848916e-05 -6.3964646e-15) triclinic box = (-2.6850567 -1.5502177 -2.3043432) to (2.6850567 1.5502177 2.3043432) with tilt (1.180484e-15 -2.1854359e-05 -6.3964646e-15) triclinic box = (-2.6850567 -1.5502177 -2.3043432) to (2.6850567 1.5502177 2.3043432) with tilt (1.180484e-15 -2.1854359e-05 -6.3980581e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30113081 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016198632 estimated relative force accuracy = 4.87817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 622 0.19903148 -3.2397716 -14241.114 -14241.064 -29544.063 -1.8133273e-09 0.15401227 -3.6217193e-09 -74.710909 -14054.887 -14054.837 -29157.723 -1.7896149e-09 0.15199829 -3.5743591e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6857254 -1.5502177 -2.3043432) to (2.6857254 1.5502177 2.3043432) with tilt (1.180484e-15 -2.1854359e-05 -6.3980581e-15) triclinic box = (-2.6857254 -1.5506038 -2.3043432) to (2.6857254 1.5506038 2.3043432) with tilt (1.180484e-15 -2.1854359e-05 -6.3980581e-15) triclinic box = (-2.6857254 -1.5506038 -2.3049172) to (2.6857254 1.5506038 2.3049172) with tilt (1.180484e-15 -2.1854359e-05 -6.3980581e-15) triclinic box = (-2.6857254 -1.5506038 -2.3049172) to (2.6857254 1.5506038 2.3049172) with tilt (1.1807781e-15 -2.1854359e-05 -6.3980581e-15) triclinic box = (-2.6857254 -1.5506038 -2.3049172) to (2.6857254 1.5506038 2.3049172) with tilt (1.1807781e-15 -2.1859802e-05 -6.3980581e-15) triclinic box = (-2.6857254 -1.5506038 -2.3049172) to (2.6857254 1.5506038 2.3049172) with tilt (1.1807781e-15 -2.1859802e-05 -6.3996517e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30542787 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011946705 estimated relative force accuracy = 3.5977148e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.21203285 -3.239701 -15114.18 -15114.205 -31583.746 -1.7960204e-09 0.15070173 -3.6408481e-09 -74.709281 -14916.536 -14916.56 -31170.734 -1.7725343e-09 0.14873104 -3.5932377e-09 Loop time of 6.42e-07 on 1 procs for 0 steps with 10 atoms 155.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6863942 -1.5506038 -2.3049172) to (2.6863942 1.5506038 2.3049172) with tilt (1.1807781e-15 -2.1859802e-05 -6.3996517e-15) triclinic box = (-2.6863942 -1.5509899 -2.3049172) to (2.6863942 1.5509899 2.3049172) with tilt (1.1807781e-15 -2.1859802e-05 -6.3996517e-15) triclinic box = (-2.6863942 -1.5509899 -2.3054911) to (2.6863942 1.5509899 2.3054911) with tilt (1.1807781e-15 -2.1859802e-05 -6.3996517e-15) triclinic box = (-2.6863942 -1.5509899 -2.3054911) to (2.6863942 1.5509899 2.3054911) with tilt (1.1810721e-15 -2.1859802e-05 -6.3996517e-15) triclinic box = (-2.6863942 -1.5509899 -2.3054911) to (2.6863942 1.5509899 2.3054911) with tilt (1.1810721e-15 -2.1865245e-05 -6.3996517e-15) triclinic box = (-2.6863942 -1.5509899 -2.3054911) to (2.6863942 1.5509899 2.3054911) with tilt (1.1810721e-15 -2.1865245e-05 -6.4012452e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30541572 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011953207 estimated relative force accuracy = 3.5996726e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.22503216 -3.2396257 -15983.834 -15983.802 -33618.666 -1.8336171e-09 0.15146975 -3.8113586e-09 -74.707545 -15774.818 -15774.787 -33179.044 -1.8096394e-09 0.14948902 -3.7615184e-09 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6870629 -1.5509899 -2.3054911) to (2.6870629 1.5509899 2.3054911) with tilt (1.1810721e-15 -2.1865245e-05 -6.4012452e-15) triclinic box = (-2.6870629 -1.551376 -2.3054911) to (2.6870629 1.551376 2.3054911) with tilt (1.1810721e-15 -2.1865245e-05 -6.4012452e-15) triclinic box = (-2.6870629 -1.551376 -2.306065) to (2.6870629 1.551376 2.306065) with tilt (1.1810721e-15 -2.1865245e-05 -6.4012452e-15) triclinic box = (-2.6870629 -1.551376 -2.306065) to (2.6870629 1.551376 2.306065) with tilt (1.1813661e-15 -2.1865245e-05 -6.4012452e-15) triclinic box = (-2.6870629 -1.551376 -2.306065) to (2.6870629 1.551376 2.306065) with tilt (1.1813661e-15 -2.1870688e-05 -6.4012452e-15) triclinic box = (-2.6870629 -1.551376 -2.306065) to (2.6870629 1.551376 2.306065) with tilt (1.1813661e-15 -2.1870688e-05 -6.4028387e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30540357 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011959714 estimated relative force accuracy = 3.6016323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.23803191 -3.2395286 -16840.597 -16840.611 -35646.757 -1.7923698e-09 0.14900033 -3.7095009e-09 -74.705306 -16620.377 -16620.391 -35180.614 -1.7689315e-09 0.14705189 -3.6609928e-09 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6877317 -1.551376 -2.306065) to (2.6877317 1.551376 2.306065) with tilt (1.1813661e-15 -2.1870688e-05 -6.4028387e-15) triclinic box = (-2.6877317 -1.5517621 -2.306065) to (2.6877317 1.5517621 2.306065) with tilt (1.1813661e-15 -2.1870688e-05 -6.4028387e-15) triclinic box = (-2.6877317 -1.5517621 -2.306639) to (2.6877317 1.5517621 2.306639) with tilt (1.1813661e-15 -2.1870688e-05 -6.4028387e-15) triclinic box = (-2.6877317 -1.5517621 -2.306639) to (2.6877317 1.5517621 2.306639) with tilt (1.1816601e-15 -2.1870688e-05 -6.4028387e-15) triclinic box = (-2.6877317 -1.5517621 -2.306639) to (2.6877317 1.5517621 2.306639) with tilt (1.1816601e-15 -2.1876131e-05 -6.4028387e-15) triclinic box = (-2.6877317 -1.5517621 -2.306639) to (2.6877317 1.5517621 2.306639) with tilt (1.1816601e-15 -2.1876131e-05 -6.4044323e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30539142 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011966227 estimated relative force accuracy = 3.6035938e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.25103161 -3.2394454 -17701.171 -17701.149 -37670.716 -1.8986211e-09 0.14626795 -3.7802633e-09 -74.703385 -17469.697 -17469.676 -37178.106 -1.8737934e-09 0.14435524 -3.7308298e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6884004 -1.5517621 -2.306639) to (2.6884004 1.5517621 2.306639) with tilt (1.1816601e-15 -2.1876131e-05 -6.4044323e-15) triclinic box = (-2.6884004 -1.5521482 -2.306639) to (2.6884004 1.5521482 2.306639) with tilt (1.1816601e-15 -2.1876131e-05 -6.4044323e-15) triclinic box = (-2.6884004 -1.5521482 -2.3072129) to (2.6884004 1.5521482 2.3072129) with tilt (1.1816601e-15 -2.1876131e-05 -6.4044323e-15) triclinic box = (-2.6884004 -1.5521482 -2.3072129) to (2.6884004 1.5521482 2.3072129) with tilt (1.1819541e-15 -2.1876131e-05 -6.4044323e-15) triclinic box = (-2.6884004 -1.5521482 -2.3072129) to (2.6884004 1.5521482 2.3072129) with tilt (1.1819541e-15 -2.1881575e-05 -6.4044323e-15) triclinic box = (-2.6884004 -1.5521482 -2.3072129) to (2.6884004 1.5521482 2.3072129) with tilt (1.1819541e-15 -2.1881575e-05 -6.4060258e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30537927 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011972746 estimated relative force accuracy = 3.605557e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 622 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 622 0.26403016 -3.2393552 -18556.712 -18556.741 -39688.542 -1.8016623e-09 0.14231712 -3.5086657e-09 -74.701305 -18314.051 -18314.079 -39169.545 -1.7781024e-09 0.14045608 -3.4627838e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 208.31499065655128788 found at scale 1 at step number 0 Changing box ... triclinic box = (-2.6750253 -1.5521482 -2.3072129) to (2.6750253 1.5521482 2.3072129) with tilt (1.1819541e-15 -2.1881575e-05 -6.4060258e-15) triclinic box = (-2.6750253 -1.5444261 -2.3072129) to (2.6750253 1.5444261 2.3072129) with tilt (1.1819541e-15 -2.1881575e-05 -6.4060258e-15) triclinic box = (-2.6750253 -1.5444261 -2.2957342) to (2.6750253 1.5444261 2.2957342) with tilt (1.1819541e-15 -2.1881575e-05 -6.4060258e-15) triclinic box = (-2.6750253 -1.5444261 -2.2957342) to (2.6750253 1.5444261 2.2957342) with tilt (1.1760738e-15 -2.1881575e-05 -6.4060258e-15) triclinic box = (-2.6750253 -1.5444261 -2.2957342) to (2.6750253 1.5444261 2.2957342) with tilt (1.1760738e-15 -2.1772711e-05 -6.4060258e-15) triclinic box = (-2.6750253 -1.5444261 -2.2957342) to (2.6750253 1.5444261 2.2957342) with tilt (1.1760738e-15 -2.1772711e-05 -6.374155e-15) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30562254 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011843488 estimated relative force accuracy = 3.5666314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 622 Per MPI rank memory allocation (min/avg/max) = 8.062 | 8.062 | 8.062 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 622 0 -3.2402874 -558.15804 -558.1342 1749.5177 -2.0855654e-09 0.17694896 -4.6042374e-09 -74.722803 -550.85916 -550.83562 1726.6398 -2.058293e-09 0.17463504 -4.544029e-09 631 0 -3.2402904 0.0033526258 -0.0097534197 3.4450666 9.7099901e-10 0.0062658695 -1.0372895e-09 -74.722873 0.0033087844 -0.0096258768 3.4000164 9.5830152e-10 0.0061839324 -1.0237252e-09 Loop time of 0.0127681 on 1 procs for 9 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.7228032516461 -74.7228732435931 -74.7228732435931 Force two-norm initial, final = 2.0926956 1.4126627e-05 Force max component initial, final = 1.9068973 1.065225e-05 Final line search alpha, max atom move = 0.5 5.326125e-06 Iterations, force evaluations = 9 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0043408 | 0.0043408 | 0.0043408 | 0.0 | 34.00 Bond | 1.0837e-05 | 1.0837e-05 | 1.0837e-05 | 0.0 | 0.08 Kspace | 0.002982 | 0.002982 | 0.002982 | 0.0 | 23.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051101 | 0.00051101 | 0.00051101 | 0.0 | 4.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.936e-06 | 4.936e-06 | 4.936e-06 | 0.0 | 0.04 Other | | 0.004918 | | | 38.52 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 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) = 0.3056228 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011844736 estimated relative force accuracy = 3.567007e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 631 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) = 6.937 | 6.937 | 6.937 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 631 0.020258889 -3.2402904 0.0034178469 -0.0096866266 -0.0044505494 8.8155313e-10 0.0054867386 -9.9107771e-10 -74.722873 0.0033731526 -0.0095599572 -0.0043923507 8.700253e-10 0.00541499 -9.7811765e-10 645 0.0041117769 -3.2402932 71.747269 71.784 1913.0007 1.0606398e-09 0.079545379 -6.2579451e-10 -74.722938 70.809049 70.845299 1887.9849 1.0467701e-09 0.078505185 -6.1761117e-10 Loop time of 0.00453123 on 1 procs for 14 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7228732427439 -74.7229335755181 -74.7229377566657 Force two-norm initial, final = 1.1345787 0.19713628 Force max component initial, final = 0.46718108 0.09481983 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024727 | 0.0024727 | 0.0024727 | 0.0 | 54.57 Bond | 6.291e-06 | 6.291e-06 | 6.291e-06 | 0.0 | 0.14 Kspace | 0.0016641 | 0.0016641 | 0.0016641 | 0.0 | 36.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032266 | 0.00032266 | 0.00032266 | 0.0 | 7.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.553e-05 | | | 1.45 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 18 =========================== Changing box ... triclinic box = (-2.660882 -1.5439804 -2.296495) to (2.660882 1.5439804 2.296495) with tilt (-7.0318897e-15 -2.0889252e-05 -1.7045008e-14) triclinic box = (-2.660882 -1.5362605 -2.296495) to (2.660882 1.5362605 2.296495) with tilt (-7.0318897e-15 -2.0889252e-05 -1.7045008e-14) triclinic box = (-2.660882 -1.5362605 -2.2850125) to (2.660882 1.5362605 2.2850125) with tilt (-7.0318897e-15 -2.0889252e-05 -1.7045008e-14) triclinic box = (-2.660882 -1.5362605 -2.2850125) to (2.660882 1.5362605 2.2850125) with tilt (-6.9967302e-15 -2.0889252e-05 -1.7045008e-14) triclinic box = (-2.660882 -1.5362605 -2.2850125) to (2.660882 1.5362605 2.2850125) with tilt (-6.9967302e-15 -2.0784805e-05 -1.7045008e-14) triclinic box = (-2.660882 -1.5362605 -2.2850125) to (2.660882 1.5362605 2.2850125) with tilt (-6.9967302e-15 -2.0784805e-05 -1.6959783e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30586675 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011717845 estimated relative force accuracy = 3.5287944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.25900679 -3.2393471 20083.681 20083.754 45755.852 9.1548891e-10 0.088843682 -3.2479797e-10 -74.70112 19821.052 19821.124 45157.515 9.035173e-10 0.087681897 -3.2055067e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 10 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6615506 -1.5362605 -2.2850125) to (2.6615506 1.5362605 2.2850125) with tilt (-6.9967302e-15 -2.0784805e-05 -1.6959783e-14) triclinic box = (-2.6615506 -1.5366465 -2.2850125) to (2.6615506 1.5366465 2.2850125) with tilt (-6.9967302e-15 -2.0784805e-05 -1.6959783e-14) triclinic box = (-2.6615506 -1.5366465 -2.2855867) to (2.6615506 1.5366465 2.2855867) with tilt (-6.9967302e-15 -2.0784805e-05 -1.6959783e-14) triclinic box = (-2.6615506 -1.5366465 -2.2855867) to (2.6615506 1.5366465 2.2855867) with tilt (-6.9984882e-15 -2.0784805e-05 -1.6959783e-14) triclinic box = (-2.6615506 -1.5366465 -2.2855867) to (2.6615506 1.5366465 2.2855867) with tilt (-6.9984882e-15 -2.0790028e-05 -1.6959783e-14) triclinic box = (-2.6615506 -1.5366465 -2.2855867) to (2.6615506 1.5366465 2.2855867) with tilt (-6.9984882e-15 -2.0790028e-05 -1.6964044e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585453 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011724133 estimated relative force accuracy = 3.5306879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.24599438 -3.2394462 19031.021 19031.081 43502.692 9.3031531e-10 0.089722334 -3.7563729e-10 -74.703405 18782.157 18782.217 42933.819 9.1814983e-10 0.088549059 -3.7072518e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6622192 -1.5366465 -2.2855867) to (2.6622192 1.5366465 2.2855867) with tilt (-6.9984882e-15 -2.0790028e-05 -1.6964044e-14) triclinic box = (-2.6622192 -1.5370325 -2.2855867) to (2.6622192 1.5370325 2.2855867) with tilt (-6.9984882e-15 -2.0790028e-05 -1.6964044e-14) triclinic box = (-2.6622192 -1.5370325 -2.2861608) to (2.6622192 1.5370325 2.2861608) with tilt (-6.9984882e-15 -2.0790028e-05 -1.6964044e-14) triclinic box = (-2.6622192 -1.5370325 -2.2861608) to (2.6622192 1.5370325 2.2861608) with tilt (-7.0002462e-15 -2.0790028e-05 -1.6964044e-14) triclinic box = (-2.6622192 -1.5370325 -2.2861608) to (2.6622192 1.5370325 2.2861608) with tilt (-7.0002462e-15 -2.079525e-05 -1.6964044e-14) triclinic box = (-2.6622192 -1.5370325 -2.2861608) to (2.6622192 1.5370325 2.2861608) with tilt (-7.0002462e-15 -2.079525e-05 -1.6968305e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584232 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011730427 estimated relative force accuracy = 3.5325832e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.23298236 -3.239539 17983.9 17983.964 41256.643 8.0744734e-10 0.076552132 -5.5639315e-10 -74.705544 17748.73 17748.793 40717.141 7.9688856e-10 0.07555108 -5.4911735e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6628877 -1.5370325 -2.2861608) to (2.6628877 1.5370325 2.2861608) with tilt (-7.0002462e-15 -2.079525e-05 -1.6968305e-14) triclinic box = (-2.6628877 -1.5374185 -2.2861608) to (2.6628877 1.5374185 2.2861608) with tilt (-7.0002462e-15 -2.079525e-05 -1.6968305e-14) triclinic box = (-2.6628877 -1.5374185 -2.2867349) to (2.6628877 1.5374185 2.2867349) with tilt (-7.0002462e-15 -2.079525e-05 -1.6968305e-14) triclinic box = (-2.6628877 -1.5374185 -2.2867349) to (2.6628877 1.5374185 2.2867349) with tilt (-7.0020041e-15 -2.079525e-05 -1.6968305e-14) triclinic box = (-2.6628877 -1.5374185 -2.2867349) to (2.6628877 1.5374185 2.2867349) with tilt (-7.0020041e-15 -2.0800472e-05 -1.6968305e-14) triclinic box = (-2.6628877 -1.5374185 -2.2867349) to (2.6628877 1.5374185 2.2867349) with tilt (-7.0020041e-15 -2.0800472e-05 -1.6972566e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30149085 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015896628 estimated relative force accuracy = 4.7872223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 645 0.21997145 -3.2396206 16945.911 16945.928 39020.409 1.1160104e-09 0.097734751 -3.4007874e-10 -74.707427 16724.314 16724.33 38510.149 1.1014166e-09 0.0964567 -3.3563162e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 302.6% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6635563 -1.5374185 -2.2867349) to (2.6635563 1.5374185 2.2867349) with tilt (-7.0020041e-15 -2.0800472e-05 -1.6972566e-14) triclinic box = (-2.6635563 -1.5378045 -2.2867349) to (2.6635563 1.5378045 2.2867349) with tilt (-7.0020041e-15 -2.0800472e-05 -1.6972566e-14) triclinic box = (-2.6635563 -1.5378045 -2.287309) to (2.6635563 1.5378045 2.287309) with tilt (-7.0020041e-15 -2.0800472e-05 -1.6972566e-14) triclinic box = (-2.6635563 -1.5378045 -2.287309) to (2.6635563 1.5378045 2.287309) with tilt (-7.0037621e-15 -2.0800472e-05 -1.6972566e-14) triclinic box = (-2.6635563 -1.5378045 -2.287309) to (2.6635563 1.5378045 2.287309) with tilt (-7.0037621e-15 -2.0805695e-05 -1.6972566e-14) triclinic box = (-2.6635563 -1.5378045 -2.287309) to (2.6635563 1.5378045 2.287309) with tilt (-7.0037621e-15 -2.0805695e-05 -1.6976828e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058179 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011743032 estimated relative force accuracy = 3.5363793e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.20695965 -3.2397054 15907.862 15907.879 36786.301 1.0962612e-09 0.084913727 -5.6788109e-10 -74.709381 15699.839 15699.856 36305.256 1.0819257e-09 0.083803333 -5.6045506e-10 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6642249 -1.5378045 -2.287309) to (2.6642249 1.5378045 2.287309) with tilt (-7.0037621e-15 -2.0805695e-05 -1.6976828e-14) triclinic box = (-2.6642249 -1.5381905 -2.287309) to (2.6642249 1.5381905 2.287309) with tilt (-7.0037621e-15 -2.0805695e-05 -1.6976828e-14) triclinic box = (-2.6642249 -1.5381905 -2.2878832) to (2.6642249 1.5381905 2.2878832) with tilt (-7.0037621e-15 -2.0805695e-05 -1.6976828e-14) triclinic box = (-2.6642249 -1.5381905 -2.2878832) to (2.6642249 1.5381905 2.2878832) with tilt (-7.0055201e-15 -2.0805695e-05 -1.6976828e-14) triclinic box = (-2.6642249 -1.5381905 -2.2878832) to (2.6642249 1.5381905 2.2878832) with tilt (-7.0055201e-15 -2.0810917e-05 -1.6976828e-14) triclinic box = (-2.6642249 -1.5381905 -2.2878832) to (2.6642249 1.5381905 2.2878832) with tilt (-7.0055201e-15 -2.0810917e-05 -1.6981089e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058057 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011749344 estimated relative force accuracy = 3.53828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.19394836 -3.2397846 14876.722 14876.737 34559.054 1.1061519e-09 0.081711236 -5.5943437e-10 -74.711208 14682.183 14682.198 34107.134 1.091687e-09 0.08064272 -5.5211879e-10 Loop time of 6.31e-07 on 1 procs for 0 steps with 10 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6648934 -1.5381905 -2.2878832) to (2.6648934 1.5381905 2.2878832) with tilt (-7.0055201e-15 -2.0810917e-05 -1.6981089e-14) triclinic box = (-2.6648934 -1.5385764 -2.2878832) to (2.6648934 1.5385764 2.2878832) with tilt (-7.0055201e-15 -2.0810917e-05 -1.6981089e-14) triclinic box = (-2.6648934 -1.5385764 -2.2884573) to (2.6648934 1.5385764 2.2884573) with tilt (-7.0055201e-15 -2.0810917e-05 -1.6981089e-14) triclinic box = (-2.6648934 -1.5385764 -2.2884573) to (2.6648934 1.5385764 2.2884573) with tilt (-7.0072781e-15 -2.0810917e-05 -1.6981089e-14) triclinic box = (-2.6648934 -1.5385764 -2.2884573) to (2.6648934 1.5385764 2.2884573) with tilt (-7.0072781e-15 -2.0816139e-05 -1.6981089e-14) triclinic box = (-2.6648934 -1.5385764 -2.2884573) to (2.6648934 1.5385764 2.2884573) with tilt (-7.0072781e-15 -2.0816139e-05 -1.698535e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579349 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011755662 estimated relative force accuracy = 3.5401826e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.1809379 -3.2398004 13876.986 13877.007 32347.526 1.0147531e-09 0.081966847 -6.7090476e-10 -74.711574 13695.52 13695.541 31924.526 1.0014834e-09 0.080894988 -6.6213152e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.665562 -1.5385764 -2.2884573) to (2.665562 1.5385764 2.2884573) with tilt (-7.0072781e-15 -2.0816139e-05 -1.698535e-14) triclinic box = (-2.665562 -1.5389624 -2.2884573) to (2.665562 1.5389624 2.2884573) with tilt (-7.0072781e-15 -2.0816139e-05 -1.698535e-14) triclinic box = (-2.665562 -1.5389624 -2.2890314) to (2.665562 1.5389624 2.2890314) with tilt (-7.0072781e-15 -2.0816139e-05 -1.698535e-14) triclinic box = (-2.665562 -1.5389624 -2.2890314) to (2.665562 1.5389624 2.2890314) with tilt (-7.009036e-15 -2.0816139e-05 -1.698535e-14) triclinic box = (-2.665562 -1.5389624 -2.2890314) to (2.665562 1.5389624 2.2890314) with tilt (-7.009036e-15 -2.0821361e-05 -1.698535e-14) triclinic box = (-2.665562 -1.5389624 -2.2890314) to (2.665562 1.5389624 2.2890314) with tilt (-7.009036e-15 -2.0821361e-05 -1.6989611e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578129 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011761985 estimated relative force accuracy = 3.5420869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.16792786 -3.2398672 12857.009 12857.051 30132.669 8.3817203e-10 0.094703508 -7.2837979e-10 -74.713114 12688.881 12688.923 29738.633 8.2721147e-10 0.093465096 -7.1885496e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6662305 -1.5389624 -2.2890314) to (2.6662305 1.5389624 2.2890314) with tilt (-7.009036e-15 -2.0821361e-05 -1.6989611e-14) triclinic box = (-2.6662305 -1.5393484 -2.2890314) to (2.6662305 1.5393484 2.2890314) with tilt (-7.009036e-15 -2.0821361e-05 -1.6989611e-14) triclinic box = (-2.6662305 -1.5393484 -2.2896055) to (2.6662305 1.5393484 2.2896055) with tilt (-7.009036e-15 -2.0821361e-05 -1.6989611e-14) triclinic box = (-2.6662305 -1.5393484 -2.2896055) to (2.6662305 1.5393484 2.2896055) with tilt (-7.010794e-15 -2.0821361e-05 -1.6989611e-14) triclinic box = (-2.6662305 -1.5393484 -2.2896055) to (2.6662305 1.5393484 2.2896055) with tilt (-7.010794e-15 -2.0826584e-05 -1.6989611e-14) triclinic box = (-2.6662305 -1.5393484 -2.2896055) to (2.6662305 1.5393484 2.2896055) with tilt (-7.010794e-15 -2.0826584e-05 -1.6993873e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30576909 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011768315 estimated relative force accuracy = 3.5439931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.15491812 -3.2399326 11841.762 11841.797 27924.351 1.0957658e-09 0.082776602 -4.9875075e-10 -74.71462 11686.91 11686.945 27559.191 1.0814368e-09 0.081694154 -4.9222872e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6668991 -1.5393484 -2.2896055) to (2.6668991 1.5393484 2.2896055) with tilt (-7.010794e-15 -2.0826584e-05 -1.6993873e-14) triclinic box = (-2.6668991 -1.5397344 -2.2896055) to (2.6668991 1.5397344 2.2896055) with tilt (-7.010794e-15 -2.0826584e-05 -1.6993873e-14) triclinic box = (-2.6668991 -1.5397344 -2.2901796) to (2.6668991 1.5397344 2.2901796) with tilt (-7.010794e-15 -2.0826584e-05 -1.6993873e-14) triclinic box = (-2.6668991 -1.5397344 -2.2901796) to (2.6668991 1.5397344 2.2901796) with tilt (-7.012552e-15 -2.0826584e-05 -1.6993873e-14) triclinic box = (-2.6668991 -1.5397344 -2.2901796) to (2.6668991 1.5397344 2.2901796) with tilt (-7.012552e-15 -2.0831806e-05 -1.6993873e-14) triclinic box = (-2.6668991 -1.5397344 -2.2901796) to (2.6668991 1.5397344 2.2901796) with tilt (-7.012552e-15 -2.0831806e-05 -1.6998134e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575689 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011774651 estimated relative force accuracy = 3.545901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.14190798 -3.2399903 10832.034 10832.062 25722.59 1.0354476e-09 0.074128879 -5.7742003e-10 -74.715952 10690.387 10690.415 25386.223 1.0219073e-09 0.073159515 -5.6986926e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6675677 -1.5397344 -2.2901796) to (2.6675677 1.5397344 2.2901796) with tilt (-7.012552e-15 -2.0831806e-05 -1.6998134e-14) triclinic box = (-2.6675677 -1.5401204 -2.2901796) to (2.6675677 1.5401204 2.2901796) with tilt (-7.012552e-15 -2.0831806e-05 -1.6998134e-14) triclinic box = (-2.6675677 -1.5401204 -2.2907538) to (2.6675677 1.5401204 2.2907538) with tilt (-7.012552e-15 -2.0831806e-05 -1.6998134e-14) triclinic box = (-2.6675677 -1.5401204 -2.2907538) to (2.6675677 1.5401204 2.2907538) with tilt (-7.0143099e-15 -2.0831806e-05 -1.6998134e-14) triclinic box = (-2.6675677 -1.5401204 -2.2907538) to (2.6675677 1.5401204 2.2907538) with tilt (-7.0143099e-15 -2.0837028e-05 -1.6998134e-14) triclinic box = (-2.6675677 -1.5401204 -2.2907538) to (2.6675677 1.5401204 2.2907538) with tilt (-7.0143099e-15 -2.0837028e-05 -1.7002395e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574469 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011780992 estimated relative force accuracy = 3.5478108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.12889947 -3.2400408 9827.796 9827.8417 23527.071 1.1161249e-09 0.067283643 -9.8049355e-10 -74.717117 9699.2805 9699.3256 23219.413 1.1015296e-09 0.066403793 -9.676719e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6682362 -1.5401204 -2.2907538) to (2.6682362 1.5401204 2.2907538) with tilt (-7.0143099e-15 -2.0837028e-05 -1.7002395e-14) triclinic box = (-2.6682362 -1.5405064 -2.2907538) to (2.6682362 1.5405064 2.2907538) with tilt (-7.0143099e-15 -2.0837028e-05 -1.7002395e-14) triclinic box = (-2.6682362 -1.5405064 -2.2913279) to (2.6682362 1.5405064 2.2913279) with tilt (-7.0143099e-15 -2.0837028e-05 -1.7002395e-14) triclinic box = (-2.6682362 -1.5405064 -2.2913279) to (2.6682362 1.5405064 2.2913279) with tilt (-7.0160679e-15 -2.0837028e-05 -1.7002395e-14) triclinic box = (-2.6682362 -1.5405064 -2.2913279) to (2.6682362 1.5405064 2.2913279) with tilt (-7.0160679e-15 -2.0842251e-05 -1.7002395e-14) triclinic box = (-2.6682362 -1.5405064 -2.2913279) to (2.6682362 1.5405064 2.2913279) with tilt (-7.0160679e-15 -2.0842251e-05 -1.7006656e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573249 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001178734 estimated relative force accuracy = 3.5497223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.11589072 -3.2400922 8828.2279 8828.2323 21337.088 1.2725968e-09 0.084949416 -6.9167325e-10 -74.718303 8712.7835 8712.7878 21058.068 1.2559554e-09 0.083838555 -6.8262842e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6689048 -1.5405064 -2.2913279) to (2.6689048 1.5405064 2.2913279) with tilt (-7.0160679e-15 -2.0842251e-05 -1.7006656e-14) triclinic box = (-2.6689048 -1.5408924 -2.2913279) to (2.6689048 1.5408924 2.2913279) with tilt (-7.0160679e-15 -2.0842251e-05 -1.7006656e-14) triclinic box = (-2.6689048 -1.5408924 -2.291902) to (2.6689048 1.5408924 2.291902) with tilt (-7.0160679e-15 -2.0842251e-05 -1.7006656e-14) triclinic box = (-2.6689048 -1.5408924 -2.291902) to (2.6689048 1.5408924 2.291902) with tilt (-7.0178259e-15 -2.0842251e-05 -1.7006656e-14) triclinic box = (-2.6689048 -1.5408924 -2.291902) to (2.6689048 1.5408924 2.291902) with tilt (-7.0178259e-15 -2.0847473e-05 -1.7006656e-14) triclinic box = (-2.6689048 -1.5408924 -2.291902) to (2.6689048 1.5408924 2.291902) with tilt (-7.0178259e-15 -2.0847473e-05 -1.7010918e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30139118 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015979114 estimated relative force accuracy = 4.8120628e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 645 0.10288101 -3.2401364 7832.7072 7832.7553 19152.521 8.1273214e-10 0.070026117 -8.2389684e-10 -74.719322 7730.281 7730.3284 18902.069 8.0210426e-10 0.069110404 -8.1312296e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6695734 -1.5408924 -2.291902) to (2.6695734 1.5408924 2.291902) with tilt (-7.0178259e-15 -2.0847473e-05 -1.7010918e-14) triclinic box = (-2.6695734 -1.5412784 -2.291902) to (2.6695734 1.5412784 2.291902) with tilt (-7.0178259e-15 -2.0847473e-05 -1.7010918e-14) triclinic box = (-2.6695734 -1.5412784 -2.2924761) to (2.6695734 1.5412784 2.2924761) with tilt (-7.0178259e-15 -2.0847473e-05 -1.7010918e-14) triclinic box = (-2.6695734 -1.5412784 -2.2924761) to (2.6695734 1.5412784 2.2924761) with tilt (-7.0195839e-15 -2.0847473e-05 -1.7010918e-14) triclinic box = (-2.6695734 -1.5412784 -2.2924761) to (2.6695734 1.5412784 2.2924761) with tilt (-7.0195839e-15 -2.0852695e-05 -1.7010918e-14) triclinic box = (-2.6695734 -1.5412784 -2.2924761) to (2.6695734 1.5412784 2.2924761) with tilt (-7.0195839e-15 -2.0852695e-05 -1.7015179e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3057081 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011800053 estimated relative force accuracy = 3.5535508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.089873375 -3.2401743 6844.7618 6844.7894 16976.666 9.227471e-10 0.078250156 -9.7106224e-10 -74.720196 6755.2547 6755.2819 16754.666 9.1068059e-10 0.0772269 -9.5836392e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6702419 -1.5412784 -2.2924761) to (2.6702419 1.5412784 2.2924761) with tilt (-7.0195839e-15 -2.0852695e-05 -1.7015179e-14) triclinic box = (-2.6702419 -1.5416644 -2.2924761) to (2.6702419 1.5416644 2.2924761) with tilt (-7.0195839e-15 -2.0852695e-05 -1.7015179e-14) triclinic box = (-2.6702419 -1.5416644 -2.2930503) to (2.6702419 1.5416644 2.2930503) with tilt (-7.0195839e-15 -2.0852695e-05 -1.7015179e-14) triclinic box = (-2.6702419 -1.5416644 -2.2930503) to (2.6702419 1.5416644 2.2930503) with tilt (-7.0213418e-15 -2.0852695e-05 -1.7015179e-14) triclinic box = (-2.6702419 -1.5416644 -2.2930503) to (2.6702419 1.5416644 2.2930503) with tilt (-7.0213418e-15 -2.0857918e-05 -1.7015179e-14) triclinic box = (-2.6702419 -1.5416644 -2.2930503) to (2.6702419 1.5416644 2.2930503) with tilt (-7.0213418e-15 -2.0857918e-05 -1.701944e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569591 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011806418 estimated relative force accuracy = 3.5554677e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.07686601 -3.2402066 5861.2427 5861.2322 14805.139 9.0746128e-10 0.068950181 -6.7116323e-10 -74.72094 5784.5968 5784.5864 14611.536 8.9559465e-10 0.068048538 -6.6238661e-10 Loop time of 6.11e-07 on 1 procs for 0 steps with 10 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6709105 -1.5416644 -2.2930503) to (2.6709105 1.5416644 2.2930503) with tilt (-7.0213418e-15 -2.0857918e-05 -1.701944e-14) triclinic box = (-2.6709105 -1.5420504 -2.2930503) to (2.6709105 1.5420504 2.2930503) with tilt (-7.0213418e-15 -2.0857918e-05 -1.701944e-14) triclinic box = (-2.6709105 -1.5420504 -2.2936244) to (2.6709105 1.5420504 2.2936244) with tilt (-7.0213418e-15 -2.0857918e-05 -1.701944e-14) triclinic box = (-2.6709105 -1.5420504 -2.2936244) to (2.6709105 1.5420504 2.2936244) with tilt (-7.0230998e-15 -2.0857918e-05 -1.701944e-14) triclinic box = (-2.6709105 -1.5420504 -2.2936244) to (2.6709105 1.5420504 2.2936244) with tilt (-7.0230998e-15 -2.086314e-05 -1.701944e-14) triclinic box = (-2.6709105 -1.5420504 -2.2936244) to (2.6709105 1.5420504 2.2936244) with tilt (-7.0230998e-15 -2.086314e-05 -1.7023701e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568372 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011812789 estimated relative force accuracy = 3.5573865e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.063858783 -3.2402362 4882.9234 4882.9683 12641.379 1.0728359e-09 0.076425575 -5.4718682e-10 -74.721623 4819.0707 4819.115 12476.071 1.0588067e-09 0.075426178 -5.4003141e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6715791 -1.5420504 -2.2936244) to (2.6715791 1.5420504 2.2936244) with tilt (-7.0230998e-15 -2.086314e-05 -1.7023701e-14) triclinic box = (-2.6715791 -1.5424364 -2.2936244) to (2.6715791 1.5424364 2.2936244) with tilt (-7.0230998e-15 -2.086314e-05 -1.7023701e-14) triclinic box = (-2.6715791 -1.5424364 -2.2941985) to (2.6715791 1.5424364 2.2941985) with tilt (-7.0230998e-15 -2.086314e-05 -1.7023701e-14) triclinic box = (-2.6715791 -1.5424364 -2.2941985) to (2.6715791 1.5424364 2.2941985) with tilt (-7.0248578e-15 -2.086314e-05 -1.7023701e-14) triclinic box = (-2.6715791 -1.5424364 -2.2941985) to (2.6715791 1.5424364 2.2941985) with tilt (-7.0248578e-15 -2.0868362e-05 -1.7023701e-14) triclinic box = (-2.6715791 -1.5424364 -2.2941985) to (2.6715791 1.5424364 2.2941985) with tilt (-7.0248578e-15 -2.0868362e-05 -1.7027963e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567153 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011819167 estimated relative force accuracy = 3.559307e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.05085216 -3.2402622 3908.8408 3908.8486 10482.443 1.1392013e-09 0.065970453 -5.1798856e-10 -74.722223 3857.7259 3857.7336 10345.367 1.1243042e-09 0.065107775 -5.1121496e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6722476 -1.5424364 -2.2941985) to (2.6722476 1.5424364 2.2941985) with tilt (-7.0248578e-15 -2.0868362e-05 -1.7027963e-14) triclinic box = (-2.6722476 -1.5428224 -2.2941985) to (2.6722476 1.5428224 2.2941985) with tilt (-7.0248578e-15 -2.0868362e-05 -1.7027963e-14) triclinic box = (-2.6722476 -1.5428224 -2.2947726) to (2.6722476 1.5428224 2.2947726) with tilt (-7.0248578e-15 -2.0868362e-05 -1.7027963e-14) triclinic box = (-2.6722476 -1.5428224 -2.2947726) to (2.6722476 1.5428224 2.2947726) with tilt (-7.0266158e-15 -2.0868362e-05 -1.7027963e-14) triclinic box = (-2.6722476 -1.5428224 -2.2947726) to (2.6722476 1.5428224 2.2947726) with tilt (-7.0266158e-15 -2.0873585e-05 -1.7027963e-14) triclinic box = (-2.6722476 -1.5428224 -2.2947726) to (2.6722476 1.5428224 2.2947726) with tilt (-7.0266158e-15 -2.0873585e-05 -1.7032224e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30565935 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001182555 estimated relative force accuracy = 3.5612293e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.037845693 -3.240278 2940.8542 2940.8398 8329.8336 9.5509715e-10 0.058799379 -5.0088749e-10 -74.722587 2902.3974 2902.3832 8220.9066 9.426076e-10 0.058030475 -4.9433752e-10 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6729162 -1.5428224 -2.2947726) to (2.6729162 1.5428224 2.2947726) with tilt (-7.0266158e-15 -2.0873585e-05 -1.7032224e-14) triclinic box = (-2.6729162 -1.5432084 -2.2947726) to (2.6729162 1.5432084 2.2947726) with tilt (-7.0266158e-15 -2.0873585e-05 -1.7032224e-14) triclinic box = (-2.6729162 -1.5432084 -2.2953468) to (2.6729162 1.5432084 2.2953468) with tilt (-7.0266158e-15 -2.0873585e-05 -1.7032224e-14) triclinic box = (-2.6729162 -1.5432084 -2.2953468) to (2.6729162 1.5432084 2.2953468) with tilt (-7.0283737e-15 -2.0873585e-05 -1.7032224e-14) triclinic box = (-2.6729162 -1.5432084 -2.2953468) to (2.6729162 1.5432084 2.2953468) with tilt (-7.0283737e-15 -2.0878807e-05 -1.7032224e-14) triclinic box = (-2.6729162 -1.5432084 -2.2953468) to (2.6729162 1.5432084 2.2953468) with tilt (-7.0283737e-15 -2.0878807e-05 -1.7036485e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30132473 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016034443 estimated relative force accuracy = 4.8287249e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 645 0.024839904 -3.2402938 1976.5465 1976.5425 6182.4487 9.6870974e-10 0.072879791 -3.1259763e-10 -74.722951 1950.6997 1950.6958 6101.6025 9.5604218e-10 0.071926761 -3.0850988e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6735847 -1.5432084 -2.2953468) to (2.6735847 1.5432084 2.2953468) with tilt (-7.0283737e-15 -2.0878807e-05 -1.7036485e-14) triclinic box = (-2.6735847 -1.5435944 -2.2953468) to (2.6735847 1.5435944 2.2953468) with tilt (-7.0283737e-15 -2.0878807e-05 -1.7036485e-14) triclinic box = (-2.6735847 -1.5435944 -2.2959209) to (2.6735847 1.5435944 2.2959209) with tilt (-7.0283737e-15 -2.0878807e-05 -1.7036485e-14) triclinic box = (-2.6735847 -1.5435944 -2.2959209) to (2.6735847 1.5435944 2.2959209) with tilt (-7.0301317e-15 -2.0878807e-05 -1.7036485e-14) triclinic box = (-2.6735847 -1.5435944 -2.2959209) to (2.6735847 1.5435944 2.2959209) with tilt (-7.0301317e-15 -2.0884029e-05 -1.7036485e-14) triclinic box = (-2.6735847 -1.5435944 -2.2959209) to (2.6735847 1.5435944 2.2959209) with tilt (-7.0301317e-15 -2.0884029e-05 -1.7040746e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563498 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011838335 estimated relative force accuracy = 3.5650793e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.011833062 -3.2403061 1018.619 1018.6601 4042.2971 1.2703534e-09 0.070770312 -6.8164578e-10 -74.723233 1005.2987 1005.3394 3989.4371 1.2537413e-09 0.069844867 -6.7273208e-10 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6742533 -1.5435944 -2.2959209) to (2.6742533 1.5435944 2.2959209) with tilt (-7.0301317e-15 -2.0884029e-05 -1.7040746e-14) triclinic box = (-2.6742533 -1.5439804 -2.2959209) to (2.6742533 1.5439804 2.2959209) with tilt (-7.0301317e-15 -2.0884029e-05 -1.7040746e-14) triclinic box = (-2.6742533 -1.5439804 -2.296495) to (2.6742533 1.5439804 2.296495) with tilt (-7.0301317e-15 -2.0884029e-05 -1.7040746e-14) triclinic box = (-2.6742533 -1.5439804 -2.296495) to (2.6742533 1.5439804 2.296495) with tilt (-7.0318897e-15 -2.0884029e-05 -1.7040746e-14) triclinic box = (-2.6742533 -1.5439804 -2.296495) to (2.6742533 1.5439804 2.296495) with tilt (-7.0318897e-15 -2.0889252e-05 -1.7040746e-14) triclinic box = (-2.6742533 -1.5439804 -2.296495) to (2.6742533 1.5439804 2.296495) with tilt (-7.0318897e-15 -2.0889252e-05 -1.7045008e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056228 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011844736 estimated relative force accuracy = 3.567007e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.0041117769 -3.2402932 71.747269 71.784 1913.0007 1.2197638e-09 0.079545372 -1.9997806e-10 -74.722938 70.809049 70.845299 1887.9849 1.2038133e-09 0.078505179 -1.97363e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6749219 -1.5439804 -2.296495) to (2.6749219 1.5439804 2.296495) with tilt (-7.0318897e-15 -2.0889252e-05 -1.7045008e-14) triclinic box = (-2.6749219 -1.5443664 -2.296495) to (2.6749219 1.5443664 2.296495) with tilt (-7.0318897e-15 -2.0889252e-05 -1.7045008e-14) triclinic box = (-2.6749219 -1.5443664 -2.2970691) to (2.6749219 1.5443664 2.2970691) with tilt (-7.0318897e-15 -2.0889252e-05 -1.7045008e-14) triclinic box = (-2.6749219 -1.5443664 -2.2970691) to (2.6749219 1.5443664 2.2970691) with tilt (-7.0336476e-15 -2.0889252e-05 -1.7045008e-14) triclinic box = (-2.6749219 -1.5443664 -2.2970691) to (2.6749219 1.5443664 2.2970691) with tilt (-7.0336476e-15 -2.0894474e-05 -1.7045008e-14) triclinic box = (-2.6749219 -1.5443664 -2.2970691) to (2.6749219 1.5443664 2.2970691) with tilt (-7.0336476e-15 -2.0894474e-05 -1.7049269e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30561062 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011851143 estimated relative force accuracy = 3.5689365e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.014179036 -3.2402908 -876.52228 -876.49008 -215.38152 1.0481035e-09 0.071038821 -2.7495429e-10 -74.722882 -865.06023 -865.02846 -212.56503 1.0343977e-09 0.070109866 -2.7135879e-10 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6755904 -1.5443664 -2.2970691) to (2.6755904 1.5443664 2.2970691) with tilt (-7.0336476e-15 -2.0894474e-05 -1.7049269e-14) triclinic box = (-2.6755904 -1.5447524 -2.2970691) to (2.6755904 1.5447524 2.2970691) with tilt (-7.0336476e-15 -2.0894474e-05 -1.7049269e-14) triclinic box = (-2.6755904 -1.5447524 -2.2976433) to (2.6755904 1.5447524 2.2976433) with tilt (-7.0336476e-15 -2.0894474e-05 -1.7049269e-14) triclinic box = (-2.6755904 -1.5447524 -2.2976433) to (2.6755904 1.5447524 2.2976433) with tilt (-7.0354056e-15 -2.0894474e-05 -1.7049269e-14) triclinic box = (-2.6755904 -1.5447524 -2.2976433) to (2.6755904 1.5447524 2.2976433) with tilt (-7.0354056e-15 -2.0899696e-05 -1.7049269e-14) triclinic box = (-2.6755904 -1.5447524 -2.2976433) to (2.6755904 1.5447524 2.2976433) with tilt (-7.0354056e-15 -2.0899696e-05 -1.705353e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30559844 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011857556 estimated relative force accuracy = 3.5708678e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.027184495 -3.2402909 -1820.4551 -1820.4327 -2338.6624 8.639146e-10 0.075797173 -6.8174318e-10 -74.722883 -1796.6495 -1796.6274 -2308.0803 8.5261742e-10 0.074805993 -6.7282821e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.676259 -1.5447524 -2.2976433) to (2.676259 1.5447524 2.2976433) with tilt (-7.0354056e-15 -2.0899696e-05 -1.705353e-14) triclinic box = (-2.676259 -1.5451384 -2.2976433) to (2.676259 1.5451384 2.2976433) with tilt (-7.0354056e-15 -2.0899696e-05 -1.705353e-14) triclinic box = (-2.676259 -1.5451384 -2.2982174) to (2.676259 1.5451384 2.2982174) with tilt (-7.0354056e-15 -2.0899696e-05 -1.705353e-14) triclinic box = (-2.676259 -1.5451384 -2.2982174) to (2.676259 1.5451384 2.2982174) with tilt (-7.0371636e-15 -2.0899696e-05 -1.705353e-14) triclinic box = (-2.676259 -1.5451384 -2.2982174) to (2.676259 1.5451384 2.2982174) with tilt (-7.0371636e-15 -2.0904918e-05 -1.705353e-14) triclinic box = (-2.676259 -1.5451384 -2.2982174) to (2.676259 1.5451384 2.2982174) with tilt (-7.0371636e-15 -2.0904918e-05 -1.7057791e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30558627 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011863975 estimated relative force accuracy = 3.5728009e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.040188785 -3.2402801 -2758.455 -2758.4642 -4455.2135 1.0856411e-09 0.066537189 -5.2362503e-10 -74.722636 -2722.3834 -2722.3925 -4396.9538 1.0714445e-09 0.0656671 -5.1677773e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6769276 -1.5451384 -2.2982174) to (2.6769276 1.5451384 2.2982174) with tilt (-7.0371636e-15 -2.0904918e-05 -1.7057791e-14) triclinic box = (-2.6769276 -1.5455244 -2.2982174) to (2.6769276 1.5455244 2.2982174) with tilt (-7.0371636e-15 -2.0904918e-05 -1.7057791e-14) triclinic box = (-2.6769276 -1.5455244 -2.2987915) to (2.6769276 1.5455244 2.2987915) with tilt (-7.0371636e-15 -2.0904918e-05 -1.7057791e-14) triclinic box = (-2.6769276 -1.5455244 -2.2987915) to (2.6769276 1.5455244 2.2987915) with tilt (-7.0389216e-15 -2.0904918e-05 -1.7057791e-14) triclinic box = (-2.6769276 -1.5455244 -2.2987915) to (2.6769276 1.5455244 2.2987915) with tilt (-7.0389216e-15 -2.0910141e-05 -1.7057791e-14) triclinic box = (-2.6769276 -1.5455244 -2.2987915) to (2.6769276 1.5455244 2.2987915) with tilt (-7.0389216e-15 -2.0910141e-05 -1.7062053e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557409 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.000118704 estimated relative force accuracy = 3.5747358e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.053192298 -3.240264 -3691.9171 -3691.9382 -6565.9108 9.3735412e-10 0.066376023 -5.927564e-10 -74.722262 -3643.6389 -3643.6597 -6480.0502 9.2509659e-10 0.065508041 -5.8500508e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6775961 -1.5455244 -2.2987915) to (2.6775961 1.5455244 2.2987915) with tilt (-7.0389216e-15 -2.0910141e-05 -1.7062053e-14) triclinic box = (-2.6775961 -1.5459104 -2.2987915) to (2.6775961 1.5459104 2.2987915) with tilt (-7.0389216e-15 -2.0910141e-05 -1.7062053e-14) triclinic box = (-2.6775961 -1.5459104 -2.2993656) to (2.6775961 1.5459104 2.2993656) with tilt (-7.0389216e-15 -2.0910141e-05 -1.7062053e-14) triclinic box = (-2.6775961 -1.5459104 -2.2993656) to (2.6775961 1.5459104 2.2993656) with tilt (-7.0406795e-15 -2.0910141e-05 -1.7062053e-14) triclinic box = (-2.6775961 -1.5459104 -2.2993656) to (2.6775961 1.5459104 2.2993656) with tilt (-7.0406795e-15 -2.0915363e-05 -1.7062053e-14) triclinic box = (-2.6775961 -1.5459104 -2.2993656) to (2.6775961 1.5459104 2.2993656) with tilt (-7.0406795e-15 -2.0915363e-05 -1.7066314e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556192 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011876831 estimated relative force accuracy = 3.5766724e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.066196182 -3.2402454 -4620.5965 -4620.6386 -8670.8791 1.188157e-09 0.06607834 -3.8322689e-10 -74.721834 -4560.1742 -4560.2158 -8557.4923 1.1726198e-09 0.065214251 -3.7821554e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6782647 -1.5459104 -2.2993656) to (2.6782647 1.5459104 2.2993656) with tilt (-7.0406795e-15 -2.0915363e-05 -1.7066314e-14) triclinic box = (-2.6782647 -1.5462964 -2.2993656) to (2.6782647 1.5462964 2.2993656) with tilt (-7.0406795e-15 -2.0915363e-05 -1.7066314e-14) triclinic box = (-2.6782647 -1.5462964 -2.2999398) to (2.6782647 1.5462964 2.2999398) with tilt (-7.0406795e-15 -2.0915363e-05 -1.7066314e-14) triclinic box = (-2.6782647 -1.5462964 -2.2999398) to (2.6782647 1.5462964 2.2999398) with tilt (-7.0424375e-15 -2.0915363e-05 -1.7066314e-14) triclinic box = (-2.6782647 -1.5462964 -2.2999398) to (2.6782647 1.5462964 2.2999398) with tilt (-7.0424375e-15 -2.0920585e-05 -1.7066314e-14) triclinic box = (-2.6782647 -1.5462964 -2.2999398) to (2.6782647 1.5462964 2.2999398) with tilt (-7.0424375e-15 -2.0920585e-05 -1.7070575e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30554975 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011883268 estimated relative force accuracy = 3.5786109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.079199621 -3.2402246 -5544.597 -5544.6126 -10770.512 1.0480356e-09 0.05596043 -3.6479983e-10 -74.721355 -5472.0918 -5472.1072 -10629.669 1.0343307e-09 0.055228651 -3.6002944e-10 Loop time of 7.81e-07 on 1 procs for 0 steps with 10 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6789333 -1.5462964 -2.2999398) to (2.6789333 1.5462964 2.2999398) with tilt (-7.0424375e-15 -2.0920585e-05 -1.7070575e-14) triclinic box = (-2.6789333 -1.5466823 -2.2999398) to (2.6789333 1.5466823 2.2999398) with tilt (-7.0424375e-15 -2.0920585e-05 -1.7070575e-14) triclinic box = (-2.6789333 -1.5466823 -2.3005139) to (2.6789333 1.5466823 2.3005139) with tilt (-7.0424375e-15 -2.0920585e-05 -1.7070575e-14) triclinic box = (-2.6789333 -1.5466823 -2.3005139) to (2.6789333 1.5466823 2.3005139) with tilt (-7.0441955e-15 -2.0920585e-05 -1.7070575e-14) triclinic box = (-2.6789333 -1.5466823 -2.3005139) to (2.6789333 1.5466823 2.3005139) with tilt (-7.0441955e-15 -2.0925808e-05 -1.7070575e-14) triclinic box = (-2.6789333 -1.5466823 -2.3005139) to (2.6789333 1.5466823 2.3005139) with tilt (-7.0441955e-15 -2.0925808e-05 -1.7074836e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30553758 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011889711 estimated relative force accuracy = 3.5805511e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.092202557 -3.240194 -6462.9503 -6462.9506 -12863.35 9.6823755e-10 0.059195695 -5.1410898e-10 -74.720649 -6378.436 -6378.4363 -12695.139 9.5557616e-10 0.058421608 -5.0738611e-10 Loop time of 6.31e-07 on 1 procs for 0 steps with 10 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6796018 -1.5466823 -2.3005139) to (2.6796018 1.5466823 2.3005139) with tilt (-7.0441955e-15 -2.0925808e-05 -1.7074836e-14) triclinic box = (-2.6796018 -1.5470683 -2.3005139) to (2.6796018 1.5470683 2.3005139) with tilt (-7.0441955e-15 -2.0925808e-05 -1.7074836e-14) triclinic box = (-2.6796018 -1.5470683 -2.301088) to (2.6796018 1.5470683 2.301088) with tilt (-7.0441955e-15 -2.0925808e-05 -1.7074836e-14) triclinic box = (-2.6796018 -1.5470683 -2.301088) to (2.6796018 1.5470683 2.301088) with tilt (-7.0459534e-15 -2.0925808e-05 -1.7074836e-14) triclinic box = (-2.6796018 -1.5470683 -2.301088) to (2.6796018 1.5470683 2.301088) with tilt (-7.0459534e-15 -2.093103e-05 -1.7074836e-14) triclinic box = (-2.6796018 -1.5470683 -2.301088) to (2.6796018 1.5470683 2.301088) with tilt (-7.0459534e-15 -2.093103e-05 -1.7079098e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30552541 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001189616 estimated relative force accuracy = 3.5824931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.10520507 -3.2401583 -7376.8845 -7376.8918 -14950.817 9.9736517e-10 0.056428507 -5.5602115e-10 -74.719826 -7280.419 -7280.4261 -14755.309 9.8432289e-10 0.055690606 -5.4875021e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6802704 -1.5470683 -2.301088) to (2.6802704 1.5470683 2.301088) with tilt (-7.0459534e-15 -2.093103e-05 -1.7079098e-14) triclinic box = (-2.6802704 -1.5474543 -2.301088) to (2.6802704 1.5474543 2.301088) with tilt (-7.0459534e-15 -2.093103e-05 -1.7079098e-14) triclinic box = (-2.6802704 -1.5474543 -2.3016621) to (2.6802704 1.5474543 2.3016621) with tilt (-7.0459534e-15 -2.093103e-05 -1.7079098e-14) triclinic box = (-2.6802704 -1.5474543 -2.3016621) to (2.6802704 1.5474543 2.3016621) with tilt (-7.0477114e-15 -2.093103e-05 -1.7079098e-14) triclinic box = (-2.6802704 -1.5474543 -2.3016621) to (2.6802704 1.5474543 2.3016621) with tilt (-7.0477114e-15 -2.0936252e-05 -1.7079098e-14) triclinic box = (-2.6802704 -1.5474543 -2.3016621) to (2.6802704 1.5474543 2.3016621) with tilt (-7.0477114e-15 -2.0936252e-05 -1.7083359e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30551325 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011902614 estimated relative force accuracy = 3.5844369e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.11820737 -3.2401256 -8286.7927 -8286.7937 -17032.924 1.0239943e-09 0.063611599 -7.6440707e-10 -74.719072 -8178.4285 -8178.4295 -16810.189 1.0106038e-09 0.062779767 -7.5441112e-10 Loop time of 6.52e-07 on 1 procs for 0 steps with 10 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6809389 -1.5474543 -2.3016621) to (2.6809389 1.5474543 2.3016621) with tilt (-7.0477114e-15 -2.0936252e-05 -1.7083359e-14) triclinic box = (-2.6809389 -1.5478403 -2.3016621) to (2.6809389 1.5478403 2.3016621) with tilt (-7.0477114e-15 -2.0936252e-05 -1.7083359e-14) triclinic box = (-2.6809389 -1.5478403 -2.3022362) to (2.6809389 1.5478403 2.3022362) with tilt (-7.0477114e-15 -2.0936252e-05 -1.7083359e-14) triclinic box = (-2.6809389 -1.5478403 -2.3022362) to (2.6809389 1.5478403 2.3022362) with tilt (-7.0494694e-15 -2.0936252e-05 -1.7083359e-14) triclinic box = (-2.6809389 -1.5478403 -2.3022362) to (2.6809389 1.5478403 2.3022362) with tilt (-7.0494694e-15 -2.0941475e-05 -1.7083359e-14) triclinic box = (-2.6809389 -1.5478403 -2.3022362) to (2.6809389 1.5478403 2.3022362) with tilt (-7.0494694e-15 -2.0941475e-05 -1.708762e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30550108 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011909075 estimated relative force accuracy = 3.5863825e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.13120916 -3.240082 -9190.7959 -9190.8046 -19108.79 9.0726623e-10 0.04429407 -5.7043405e-10 -74.718066 -9070.6103 -9070.6189 -18858.909 8.9540215e-10 0.043714849 -5.6297464e-10 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6816075 -1.5478403 -2.3022362) to (2.6816075 1.5478403 2.3022362) with tilt (-7.0494694e-15 -2.0941475e-05 -1.708762e-14) triclinic box = (-2.6816075 -1.5482263 -2.3022362) to (2.6816075 1.5482263 2.3022362) with tilt (-7.0494694e-15 -2.0941475e-05 -1.708762e-14) triclinic box = (-2.6816075 -1.5482263 -2.3028104) to (2.6816075 1.5482263 2.3028104) with tilt (-7.0494694e-15 -2.0941475e-05 -1.708762e-14) triclinic box = (-2.6816075 -1.5482263 -2.3028104) to (2.6816075 1.5482263 2.3028104) with tilt (-7.0512274e-15 -2.0941475e-05 -1.708762e-14) triclinic box = (-2.6816075 -1.5482263 -2.3028104) to (2.6816075 1.5482263 2.3028104) with tilt (-7.0512274e-15 -2.0946697e-05 -1.708762e-14) triclinic box = (-2.6816075 -1.5482263 -2.3028104) to (2.6816075 1.5482263 2.3028104) with tilt (-7.0512274e-15 -2.0946697e-05 -1.7091881e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30118073 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016155248 estimated relative force accuracy = 4.8651051e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 645 0.14421026 -3.2400346 -10091.497 -10091.535 -21179.391 1.0935151e-09 0.055004547 2.5842118e-11 -74.716974 -9959.5336 -9959.5705 -20902.434 1.0792155e-09 0.054285267 2.5504187e-11 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6822761 -1.5482263 -2.3028104) to (2.6822761 1.5482263 2.3028104) with tilt (-7.0512274e-15 -2.0946697e-05 -1.7091881e-14) triclinic box = (-2.6822761 -1.5486123 -2.3028104) to (2.6822761 1.5486123 2.3028104) with tilt (-7.0512274e-15 -2.0946697e-05 -1.7091881e-14) triclinic box = (-2.6822761 -1.5486123 -2.3033845) to (2.6822761 1.5486123 2.3033845) with tilt (-7.0512274e-15 -2.0946697e-05 -1.7091881e-14) triclinic box = (-2.6822761 -1.5486123 -2.3033845) to (2.6822761 1.5486123 2.3033845) with tilt (-7.0529853e-15 -2.0946697e-05 -1.7091881e-14) triclinic box = (-2.6822761 -1.5486123 -2.3033845) to (2.6822761 1.5486123 2.3033845) with tilt (-7.0529853e-15 -2.0951919e-05 -1.7091881e-14) triclinic box = (-2.6822761 -1.5486123 -2.3033845) to (2.6822761 1.5486123 2.3033845) with tilt (-7.0529853e-15 -2.0951919e-05 -1.7096143e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30547676 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011922014 estimated relative force accuracy = 3.5902791e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.15721192 -3.2399837 -10985.823 -10985.792 -23243.666 1.1434004e-09 0.068144774 -8.6992136e-10 -74.7158 -10842.165 -10842.134 -22939.715 1.1284484e-09 0.067253663 -8.5854563e-10 Loop time of 7.71e-07 on 1 procs for 0 steps with 10 atoms 129.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6829446 -1.5486123 -2.3033845) to (2.6829446 1.5486123 2.3033845) with tilt (-7.0529853e-15 -2.0951919e-05 -1.7096143e-14) triclinic box = (-2.6829446 -1.5489983 -2.3033845) to (2.6829446 1.5489983 2.3033845) with tilt (-7.0529853e-15 -2.0951919e-05 -1.7096143e-14) triclinic box = (-2.6829446 -1.5489983 -2.3039586) to (2.6829446 1.5489983 2.3039586) with tilt (-7.0529853e-15 -2.0951919e-05 -1.7096143e-14) triclinic box = (-2.6829446 -1.5489983 -2.3039586) to (2.6829446 1.5489983 2.3039586) with tilt (-7.0547433e-15 -2.0951919e-05 -1.7096143e-14) triclinic box = (-2.6829446 -1.5489983 -2.3039586) to (2.6829446 1.5489983 2.3039586) with tilt (-7.0547433e-15 -2.0957142e-05 -1.7096143e-14) triclinic box = (-2.6829446 -1.5489983 -2.3039586) to (2.6829446 1.5489983 2.3039586) with tilt (-7.0547433e-15 -2.0957142e-05 -1.7100404e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3054646 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011928492 estimated relative force accuracy = 3.59223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.17021275 -3.2399274 -11875.616 -11875.604 -25302.062 1.1290049e-09 0.059155643 -1.2903772e-10 -74.7145 -11720.322 -11720.31 -24971.194 1.1142412e-09 0.058382081 -1.2735033e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6836132 -1.5489983 -2.3039586) to (2.6836132 1.5489983 2.3039586) with tilt (-7.0547433e-15 -2.0957142e-05 -1.7100404e-14) triclinic box = (-2.6836132 -1.5493843 -2.3039586) to (2.6836132 1.5493843 2.3039586) with tilt (-7.0547433e-15 -2.0957142e-05 -1.7100404e-14) triclinic box = (-2.6836132 -1.5493843 -2.3045327) to (2.6836132 1.5493843 2.3045327) with tilt (-7.0547433e-15 -2.0957142e-05 -1.7100404e-14) triclinic box = (-2.6836132 -1.5493843 -2.3045327) to (2.6836132 1.5493843 2.3045327) with tilt (-7.0565013e-15 -2.0957142e-05 -1.7100404e-14) triclinic box = (-2.6836132 -1.5493843 -2.3045327) to (2.6836132 1.5493843 2.3045327) with tilt (-7.0565013e-15 -2.0962364e-05 -1.7100404e-14) triclinic box = (-2.6836132 -1.5493843 -2.3045327) to (2.6836132 1.5493843 2.3045327) with tilt (-7.0565013e-15 -2.0962364e-05 -1.7104665e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30545244 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011934977 estimated relative force accuracy = 3.5941827e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.18321283 -3.2398667 -12761.055 -12761.088 -27355.366 8.9753603e-10 0.058603521 -4.6747271e-10 -74.713101 -12594.182 -12594.215 -26997.647 8.8579919e-10 0.057837178 -4.6135969e-10 Loop time of 6.62e-07 on 1 procs for 0 steps with 10 atoms 151.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6842818 -1.5493843 -2.3045327) to (2.6842818 1.5493843 2.3045327) with tilt (-7.0565013e-15 -2.0962364e-05 -1.7104665e-14) triclinic box = (-2.6842818 -1.5497703 -2.3045327) to (2.6842818 1.5497703 2.3045327) with tilt (-7.0565013e-15 -2.0962364e-05 -1.7104665e-14) triclinic box = (-2.6842818 -1.5497703 -2.3051069) to (2.6842818 1.5497703 2.3051069) with tilt (-7.0565013e-15 -2.0962364e-05 -1.7104665e-14) triclinic box = (-2.6842818 -1.5497703 -2.3051069) to (2.6842818 1.5497703 2.3051069) with tilt (-7.0582593e-15 -2.0962364e-05 -1.7104665e-14) triclinic box = (-2.6842818 -1.5497703 -2.3051069) to (2.6842818 1.5497703 2.3051069) with tilt (-7.0582593e-15 -2.0967586e-05 -1.7104665e-14) triclinic box = (-2.6842818 -1.5497703 -2.3051069) to (2.6842818 1.5497703 2.3051069) with tilt (-7.0582593e-15 -2.0967586e-05 -1.7108926e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30544029 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011941467 estimated relative force accuracy = 3.5961373e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.19621374 -3.2397998 -13642.1 -13642.102 -29402.251 7.9159316e-10 0.056591625 -4.7476017e-10 -74.711559 -13463.706 -13463.708 -29017.766 7.8124171e-10 0.055851591 -4.6855186e-10 Loop time of 6.62e-07 on 1 procs for 0 steps with 10 atoms 151.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6849503 -1.5497703 -2.3051069) to (2.6849503 1.5497703 2.3051069) with tilt (-7.0582593e-15 -2.0967586e-05 -1.7108926e-14) triclinic box = (-2.6849503 -1.5501563 -2.3051069) to (2.6849503 1.5501563 2.3051069) with tilt (-7.0582593e-15 -2.0967586e-05 -1.7108926e-14) triclinic box = (-2.6849503 -1.5501563 -2.305681) to (2.6849503 1.5501563 2.305681) with tilt (-7.0582593e-15 -2.0967586e-05 -1.7108926e-14) triclinic box = (-2.6849503 -1.5501563 -2.305681) to (2.6849503 1.5501563 2.305681) with tilt (-7.0600172e-15 -2.0967586e-05 -1.7108926e-14) triclinic box = (-2.6849503 -1.5501563 -2.305681) to (2.6849503 1.5501563 2.305681) with tilt (-7.0600172e-15 -2.0972809e-05 -1.7108926e-14) triclinic box = (-2.6849503 -1.5501563 -2.305681) to (2.6849503 1.5501563 2.305681) with tilt (-7.0600172e-15 -2.0972809e-05 -1.7113188e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30542813 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011947963 estimated relative force accuracy = 3.5980936e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.20921327 -3.2397317 -14518.201 -14518.233 -31444.65 7.974876e-10 0.054083458 -6.5432828e-10 -74.709987 -14328.35 -14328.382 -31033.457 7.8705907e-10 0.053376223 -6.457718e-10 Loop time of 6.62e-07 on 1 procs for 0 steps with 10 atoms 151.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6856189 -1.5501563 -2.305681) to (2.6856189 1.5501563 2.305681) with tilt (-7.0600172e-15 -2.0972809e-05 -1.7113188e-14) triclinic box = (-2.6856189 -1.5505423 -2.305681) to (2.6856189 1.5505423 2.305681) with tilt (-7.0600172e-15 -2.0972809e-05 -1.7113188e-14) triclinic box = (-2.6856189 -1.5505423 -2.3062551) to (2.6856189 1.5505423 2.3062551) with tilt (-7.0600172e-15 -2.0972809e-05 -1.7113188e-14) triclinic box = (-2.6856189 -1.5505423 -2.3062551) to (2.6856189 1.5505423 2.3062551) with tilt (-7.0617752e-15 -2.0972809e-05 -1.7113188e-14) triclinic box = (-2.6856189 -1.5505423 -2.3062551) to (2.6856189 1.5505423 2.3062551) with tilt (-7.0617752e-15 -2.0978031e-05 -1.7113188e-14) triclinic box = (-2.6856189 -1.5505423 -2.3062551) to (2.6856189 1.5505423 2.3062551) with tilt (-7.0617752e-15 -2.0978031e-05 -1.7117449e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30541598 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011954465 estimated relative force accuracy = 3.6000517e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.22221243 -3.2396574 -15389.833 -15389.873 -33480.797 1.0036116e-09 0.042134186 -5.5404729e-10 -74.708276 -15188.584 -15188.624 -33042.977 9.9048765e-10 0.041583209 -5.4680216e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6862874 -1.5505423 -2.3062551) to (2.6862874 1.5505423 2.3062551) with tilt (-7.0617752e-15 -2.0978031e-05 -1.7117449e-14) triclinic box = (-2.6862874 -1.5509283 -2.3062551) to (2.6862874 1.5509283 2.3062551) with tilt (-7.0617752e-15 -2.0978031e-05 -1.7117449e-14) triclinic box = (-2.6862874 -1.5509283 -2.3068292) to (2.6862874 1.5509283 2.3068292) with tilt (-7.0617752e-15 -2.0978031e-05 -1.7117449e-14) triclinic box = (-2.6862874 -1.5509283 -2.3068292) to (2.6862874 1.5509283 2.3068292) with tilt (-7.0635332e-15 -2.0978031e-05 -1.7117449e-14) triclinic box = (-2.6862874 -1.5509283 -2.3068292) to (2.6862874 1.5509283 2.3068292) with tilt (-7.0635332e-15 -2.0983253e-05 -1.7117449e-14) triclinic box = (-2.6862874 -1.5509283 -2.3068292) to (2.6862874 1.5509283 2.3068292) with tilt (-7.0635332e-15 -2.0983253e-05 -1.712171e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30540383 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011960973 estimated relative force accuracy = 3.6020115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.23521153 -3.2395772 -16256.452 -16256.449 -35510.956 8.6533542e-10 0.059198961 -1.0240837e-09 -74.706426 -16043.87 -16043.868 -35046.589 8.5401966e-10 0.058424832 -1.010692e-09 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.686956 -1.5509283 -2.3068292) to (2.686956 1.5509283 2.3068292) with tilt (-7.0635332e-15 -2.0983253e-05 -1.712171e-14) triclinic box = (-2.686956 -1.5513143 -2.3068292) to (2.686956 1.5513143 2.3068292) with tilt (-7.0635332e-15 -2.0983253e-05 -1.712171e-14) triclinic box = (-2.686956 -1.5513143 -2.3074034) to (2.686956 1.5513143 2.3074034) with tilt (-7.0635332e-15 -2.0983253e-05 -1.712171e-14) triclinic box = (-2.686956 -1.5513143 -2.3074034) to (2.686956 1.5513143 2.3074034) with tilt (-7.0652911e-15 -2.0983253e-05 -1.712171e-14) triclinic box = (-2.686956 -1.5513143 -2.3074034) to (2.686956 1.5513143 2.3074034) with tilt (-7.0652911e-15 -2.0988475e-05 -1.712171e-14) triclinic box = (-2.686956 -1.5513143 -2.3074034) to (2.686956 1.5513143 2.3074034) with tilt (-7.0652911e-15 -2.0988475e-05 -1.7125971e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30539168 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011967487 estimated relative force accuracy = 3.6039732e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.24821079 -3.2394799 -17111.283 -17111.282 -37535.508 8.6579398e-10 0.050836135 -1.5774284e-09 -74.704181 -16887.523 -16887.522 -37044.666 8.5447222e-10 0.050171365 -1.5568008e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6876246 -1.5513143 -2.3074034) to (2.6876246 1.5513143 2.3074034) with tilt (-7.0652911e-15 -2.0988475e-05 -1.7125971e-14) triclinic box = (-2.6876246 -1.5517003 -2.3074034) to (2.6876246 1.5517003 2.3074034) with tilt (-7.0652911e-15 -2.0988475e-05 -1.7125971e-14) triclinic box = (-2.6876246 -1.5517003 -2.3079775) to (2.6876246 1.5517003 2.3079775) with tilt (-7.0652911e-15 -2.0988475e-05 -1.7125971e-14) triclinic box = (-2.6876246 -1.5517003 -2.3079775) to (2.6876246 1.5517003 2.3079775) with tilt (-7.0670491e-15 -2.0988475e-05 -1.7125971e-14) triclinic box = (-2.6876246 -1.5517003 -2.3079775) to (2.6876246 1.5517003 2.3079775) with tilt (-7.0670491e-15 -2.0993698e-05 -1.7125971e-14) triclinic box = (-2.6876246 -1.5517003 -2.3079775) to (2.6876246 1.5517003 2.3079775) with tilt (-7.0670491e-15 -2.0993698e-05 -1.7130233e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30537954 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011974007 estimated relative force accuracy = 3.6059366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 645 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 645 0.26120898 -3.2393927 -17969.062 -17969.1 -39555.379 6.498097e-10 0.037591569 -2.0549097e-09 -74.702172 -17734.085 -17734.123 -39038.124 6.4131231e-10 0.037099994 -2.0280382e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 647.55123879118445984 found at scale 1.0002500000000000835 at step number 1 Changing box ... triclinic box = (-2.6749219 -1.5517003 -2.3079775) to (2.6749219 1.5517003 2.3079775) with tilt (-7.0670491e-15 -2.0993698e-05 -1.7130233e-14) triclinic box = (-2.6749219 -1.5443664 -2.3079775) to (2.6749219 1.5443664 2.3079775) with tilt (-7.0670491e-15 -2.0993698e-05 -1.7130233e-14) triclinic box = (-2.6749219 -1.5443664 -2.2970691) to (2.6749219 1.5443664 2.2970691) with tilt (-7.0670491e-15 -2.0993698e-05 -1.7130233e-14) triclinic box = (-2.6749219 -1.5443664 -2.2970691) to (2.6749219 1.5443664 2.2970691) with tilt (-7.0336476e-15 -2.0993698e-05 -1.7130233e-14) triclinic box = (-2.6749219 -1.5443664 -2.2970691) to (2.6749219 1.5443664 2.2970691) with tilt (-7.0336476e-15 -2.0894474e-05 -1.7130233e-14) triclinic box = (-2.6749219 -1.5443664 -2.2970691) to (2.6749219 1.5443664 2.2970691) with tilt (-7.0336476e-15 -2.0894474e-05 -1.7049269e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30561062 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011851143 estimated relative force accuracy = 3.5689365e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 645 Per MPI rank memory allocation (min/avg/max) = 8.062 | 8.062 | 8.062 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 645 0 -3.2402908 -876.52228 -876.49008 -215.38152 3.1586293e-10 0.071038815 -2.0819399e-09 -74.722882 -865.06023 -865.02846 -212.56503 3.1173248e-10 0.070109859 -2.0547149e-09 647 0 -3.2402909 -866.72113 -866.71542 -204.72919 3.3095133e-10 0.078959334 -2.0437733e-09 -74.722883 -855.38725 -855.38161 -202.052 3.2662357e-10 0.077926804 -2.0170474e-09 Loop time of 0.00915327 on 1 procs for 2 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.7228822069646 -74.7228828422506 -74.7228828422506 Force two-norm initial, final = 1.3752073 1.3583186 Force max component initial, final = 0.95774022 0.94702721 Final line search alpha, max atom move = 5.1559369e-08 4.8828125e-08 Iterations, force evaluations = 2 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0032566 | 0.0032566 | 0.0032566 | 0.0 | 35.58 Bond | 7.262e-06 | 7.262e-06 | 7.262e-06 | 0.0 | 0.08 Kspace | 0.0019847 | 0.0019847 | 0.0019847 | 0.0 | 21.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037434 | 0.00037434 | 0.00037434 | 0.0 | 4.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.537e-06 | 3.537e-06 | 3.537e-06 | 0.0 | 0.04 Other | | 0.003527 | | | 38.53 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 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) = 0.30561072 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011851096 estimated relative force accuracy = 3.5689223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 647 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) = 6.937 | 6.937 | 6.937 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 647 0.014134989 -3.2402909 -866.7211 -866.71539 -207.32997 4.2308588e-10 0.078051474 -2.075605e-09 -74.722883 -855.38722 -855.38158 -204.61877 4.175533e-10 0.077030816 -2.0484628e-09 665 0.0038351898 -3.2402929 -613.026 -613.01417 1213.8709 9.7935643e-10 0.11837897 -5.1787312e-10 -74.72293 -605.00962 -604.99795 1197.9974 9.6654964e-10 0.11683096 -5.1110103e-10 Loop time of 0.00563531 on 1 procs for 18 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7228828419228 -74.7229260789127 -74.7229301227767 Force two-norm initial, final = 0.65403807 0.20893317 Force max component initial, final = 0.32596059 0.088441578 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0030823 | 0.0030823 | 0.0030823 | 0.0 | 54.70 Bond | 7.864e-06 | 7.864e-06 | 7.864e-06 | 0.0 | 0.14 Kspace | 0.0020731 | 0.0020731 | 0.0020731 | 0.0 | 36.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039464 | 0.00039464 | 0.00039464 | 0.0 | 7.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.738e-05 | | | 1.37 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 19 =========================== Changing box ... triclinic box = (-2.6615389 -1.5443615 -2.2970673) to (2.6615389 1.5443615 2.2970673) with tilt (-7.0232133e-15 -2.0892916e-05 -1.7064742e-14) triclinic box = (-2.6615389 -1.5366397 -2.2970673) to (2.6615389 1.5366397 2.2970673) with tilt (-7.0232133e-15 -2.0892916e-05 -1.7064742e-14) triclinic box = (-2.6615389 -1.5366397 -2.285582) to (2.6615389 1.5366397 2.285582) with tilt (-7.0232133e-15 -2.0892916e-05 -1.7064742e-14) triclinic box = (-2.6615389 -1.5366397 -2.285582) to (2.6615389 1.5366397 2.285582) with tilt (-6.9880973e-15 -2.0892916e-05 -1.7064742e-14) triclinic box = (-2.6615389 -1.5366397 -2.285582) to (2.6615389 1.5366397 2.285582) with tilt (-6.9880973e-15 -2.0788452e-05 -1.7064742e-14) triclinic box = (-2.6615389 -1.5366397 -2.285582) to (2.6615389 1.5366397 2.285582) with tilt (-6.9880973e-15 -2.0788452e-05 -1.6979419e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585469 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011724056 estimated relative force accuracy = 3.5306645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.25634834 -3.2394006 19328.328 19328.458 44966.773 1.1507884e-09 0.1600326 -3.7810658e-10 -74.702352 19075.577 19075.705 44378.754 1.1357399e-09 0.1579399 -3.7316219e-10 Loop time of 7.82e-07 on 1 procs for 0 steps with 10 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6622077 -1.5366397 -2.285582) to (2.6622077 1.5366397 2.285582) with tilt (-6.9880973e-15 -2.0788452e-05 -1.6979419e-14) triclinic box = (-2.6622077 -1.5370258 -2.285582) to (2.6622077 1.5370258 2.285582) with tilt (-6.9880973e-15 -2.0788452e-05 -1.6979419e-14) triclinic box = (-2.6622077 -1.5370258 -2.2861563) to (2.6622077 1.5370258 2.2861563) with tilt (-6.9880973e-15 -2.0788452e-05 -1.6979419e-14) triclinic box = (-2.6622077 -1.5370258 -2.2861563) to (2.6622077 1.5370258 2.2861563) with tilt (-6.9898531e-15 -2.0788452e-05 -1.6979419e-14) triclinic box = (-2.6622077 -1.5370258 -2.2861563) to (2.6622077 1.5370258 2.2861563) with tilt (-6.9898531e-15 -2.0793675e-05 -1.6979419e-14) triclinic box = (-2.6622077 -1.5370258 -2.2861563) to (2.6622077 1.5370258 2.2861563) with tilt (-6.9898531e-15 -2.0793675e-05 -1.6983685e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584248 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011730351 estimated relative force accuracy = 3.5325603e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.24333573 -3.2394967 18279.226 18279.312 42718.8 1.1271099e-09 0.16084673 -3.4448077e-11 -74.704569 18040.194 18040.278 42160.177 1.112371e-09 0.15874338 -3.3997608e-11 Loop time of 8.32e-07 on 1 procs for 0 steps with 10 atoms 120.2% 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 | | 8.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6628764 -1.5370258 -2.2861563) to (2.6628764 1.5370258 2.2861563) with tilt (-6.9898531e-15 -2.0793675e-05 -1.6983685e-14) triclinic box = (-2.6628764 -1.5374119 -2.2861563) to (2.6628764 1.5374119 2.2861563) with tilt (-6.9898531e-15 -2.0793675e-05 -1.6983685e-14) triclinic box = (-2.6628764 -1.5374119 -2.2867305) to (2.6628764 1.5374119 2.2867305) with tilt (-6.9898531e-15 -2.0793675e-05 -1.6983685e-14) triclinic box = (-2.6628764 -1.5374119 -2.2867305) to (2.6628764 1.5374119 2.2867305) with tilt (-6.9916089e-15 -2.0793675e-05 -1.6983685e-14) triclinic box = (-2.6628764 -1.5374119 -2.2867305) to (2.6628764 1.5374119 2.2867305) with tilt (-6.9916089e-15 -2.0798898e-05 -1.6983685e-14) triclinic box = (-2.6628764 -1.5374119 -2.2867305) to (2.6628764 1.5374119 2.2867305) with tilt (-6.9916089e-15 -2.0798898e-05 -1.6987951e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30583027 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011736652 estimated relative force accuracy = 3.5344579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.2303234 -3.2395806 17237.751 17237.867 40480.696 1.3233403e-09 0.17341875 -5.4993435e-10 -74.706504 17012.338 17012.452 39951.34 1.3060354e-09 0.171151 -5.42743e-10 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6635451 -1.5374119 -2.2867305) to (2.6635451 1.5374119 2.2867305) with tilt (-6.9916089e-15 -2.0798898e-05 -1.6987951e-14) triclinic box = (-2.6635451 -1.537798 -2.2867305) to (2.6635451 1.537798 2.2867305) with tilt (-6.9916089e-15 -2.0798898e-05 -1.6987951e-14) triclinic box = (-2.6635451 -1.537798 -2.2873048) to (2.6635451 1.537798 2.2873048) with tilt (-6.9916089e-15 -2.0798898e-05 -1.6987951e-14) triclinic box = (-2.6635451 -1.537798 -2.2873048) to (2.6635451 1.537798 2.2873048) with tilt (-6.9933647e-15 -2.0798898e-05 -1.6987951e-14) triclinic box = (-2.6635451 -1.537798 -2.2873048) to (2.6635451 1.537798 2.2873048) with tilt (-6.9933647e-15 -2.0804121e-05 -1.6987951e-14) triclinic box = (-2.6635451 -1.537798 -2.2873048) to (2.6635451 1.537798 2.2873048) with tilt (-6.9933647e-15 -2.0804121e-05 -1.6992217e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581805 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011742959 estimated relative force accuracy = 3.5363573e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.21731205 -3.2396672 16199.77 16199.88 38244.915 1.1050301e-09 0.15522555 -1.2518939e-10 -74.708502 15987.93 15988.039 37744.796 1.0905799e-09 0.15319571 -1.2355232e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6642139 -1.537798 -2.2873048) to (2.6642139 1.537798 2.2873048) with tilt (-6.9933647e-15 -2.0804121e-05 -1.6992217e-14) triclinic box = (-2.6642139 -1.5381841 -2.2873048) to (2.6642139 1.5381841 2.2873048) with tilt (-6.9933647e-15 -2.0804121e-05 -1.6992217e-14) triclinic box = (-2.6642139 -1.5381841 -2.2878791) to (2.6642139 1.5381841 2.2878791) with tilt (-6.9933647e-15 -2.0804121e-05 -1.6992217e-14) triclinic box = (-2.6642139 -1.5381841 -2.2878791) to (2.6642139 1.5381841 2.2878791) with tilt (-6.9951205e-15 -2.0804121e-05 -1.6992217e-14) triclinic box = (-2.6642139 -1.5381841 -2.2878791) to (2.6642139 1.5381841 2.2878791) with tilt (-6.9951205e-15 -2.0809345e-05 -1.6992217e-14) triclinic box = (-2.6642139 -1.5381841 -2.2878791) to (2.6642139 1.5381841 2.2878791) with tilt (-6.9951205e-15 -2.0809345e-05 -1.6996483e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580584 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011749272 estimated relative force accuracy = 3.5382585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.20430019 -3.2397482 15167.035 15167.08 36016.051 1.2427796e-09 0.14219854 -5.7349201e-10 -74.71037 14968.7 14968.744 35545.079 1.2265281e-09 0.14033905 -5.6599261e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6648826 -1.5381841 -2.2878791) to (2.6648826 1.5381841 2.2878791) with tilt (-6.9951205e-15 -2.0809345e-05 -1.6996483e-14) triclinic box = (-2.6648826 -1.5385702 -2.2878791) to (2.6648826 1.5385702 2.2878791) with tilt (-6.9951205e-15 -2.0809345e-05 -1.6996483e-14) triclinic box = (-2.6648826 -1.5385702 -2.2884533) to (2.6648826 1.5385702 2.2884533) with tilt (-6.9951205e-15 -2.0809345e-05 -1.6996483e-14) triclinic box = (-2.6648826 -1.5385702 -2.2884533) to (2.6648826 1.5385702 2.2884533) with tilt (-6.9968763e-15 -2.0809345e-05 -1.6996483e-14) triclinic box = (-2.6648826 -1.5385702 -2.2884533) to (2.6648826 1.5385702 2.2884533) with tilt (-6.9968763e-15 -2.0814568e-05 -1.6996483e-14) triclinic box = (-2.6648826 -1.5385702 -2.2884533) to (2.6648826 1.5385702 2.2884533) with tilt (-6.9968763e-15 -2.0814568e-05 -1.700075e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579364 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011755591 estimated relative force accuracy = 3.5401615e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.19128901 -3.2397684 14165.233 14165.323 33802.557 1.1267532e-09 0.14775028 -6.9297261e-10 -74.710836 13979.998 13980.087 33360.53 1.112019e-09 0.14581819 -6.8391079e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6655513 -1.5385702 -2.2884533) to (2.6655513 1.5385702 2.2884533) with tilt (-6.9968763e-15 -2.0814568e-05 -1.700075e-14) triclinic box = (-2.6655513 -1.5389563 -2.2884533) to (2.6655513 1.5389563 2.2884533) with tilt (-6.9968763e-15 -2.0814568e-05 -1.700075e-14) triclinic box = (-2.6655513 -1.5389563 -2.2890276) to (2.6655513 1.5389563 2.2890276) with tilt (-6.9968763e-15 -2.0814568e-05 -1.700075e-14) triclinic box = (-2.6655513 -1.5389563 -2.2890276) to (2.6655513 1.5389563 2.2890276) with tilt (-6.9986321e-15 -2.0814568e-05 -1.700075e-14) triclinic box = (-2.6655513 -1.5389563 -2.2890276) to (2.6655513 1.5389563 2.2890276) with tilt (-6.9986321e-15 -2.0819791e-05 -1.700075e-14) triclinic box = (-2.6655513 -1.5389563 -2.2890276) to (2.6655513 1.5389563 2.2890276) with tilt (-6.9986321e-15 -2.0819791e-05 -1.7005016e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578143 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011761917 estimated relative force accuracy = 3.5420663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.17827886 -3.2398357 13143.772 13143.86 31586.044 7.7520895e-10 0.14986345 -4.7028765e-10 -74.712386 12971.895 12971.982 31173.002 7.6507175e-10 0.14790373 -4.6413782e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.66622 -1.5389563 -2.2890276) to (2.66622 1.5389563 2.2890276) with tilt (-6.9986321e-15 -2.0819791e-05 -1.7005016e-14) triclinic box = (-2.66622 -1.5393424 -2.2890276) to (2.66622 1.5393424 2.2890276) with tilt (-6.9986321e-15 -2.0819791e-05 -1.7005016e-14) triclinic box = (-2.66622 -1.5393424 -2.2896019) to (2.66622 1.5393424 2.2896019) with tilt (-6.9986321e-15 -2.0819791e-05 -1.7005016e-14) triclinic box = (-2.66622 -1.5393424 -2.2896019) to (2.66622 1.5393424 2.2896019) with tilt (-7.0003879e-15 -2.0819791e-05 -1.7005016e-14) triclinic box = (-2.66622 -1.5393424 -2.2896019) to (2.66622 1.5393424 2.2896019) with tilt (-7.0003879e-15 -2.0825014e-05 -1.7005016e-14) triclinic box = (-2.66622 -1.5393424 -2.2896019) to (2.66622 1.5393424 2.2896019) with tilt (-7.0003879e-15 -2.0825014e-05 -1.7009282e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30576923 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011768248 estimated relative force accuracy = 3.5439729e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.16526825 -3.2399039 12126.812 12126.861 29375.938 8.7007977e-10 0.14803693 -4.0282659e-10 -74.71396 11968.233 11968.282 28991.797 8.5870197e-10 0.14610109 -3.9755893e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6668888 -1.5393424 -2.2896019) to (2.6668888 1.5393424 2.2896019) with tilt (-7.0003879e-15 -2.0825014e-05 -1.7009282e-14) triclinic box = (-2.6668888 -1.5397285 -2.2896019) to (2.6668888 1.5397285 2.2896019) with tilt (-7.0003879e-15 -2.0825014e-05 -1.7009282e-14) triclinic box = (-2.6668888 -1.5397285 -2.2901761) to (2.6668888 1.5397285 2.2901761) with tilt (-7.0003879e-15 -2.0825014e-05 -1.7009282e-14) triclinic box = (-2.6668888 -1.5397285 -2.2901761) to (2.6668888 1.5397285 2.2901761) with tilt (-7.0021437e-15 -2.0825014e-05 -1.7009282e-14) triclinic box = (-2.6668888 -1.5397285 -2.2901761) to (2.6668888 1.5397285 2.2901761) with tilt (-7.0021437e-15 -2.0830237e-05 -1.7009282e-14) triclinic box = (-2.6668888 -1.5397285 -2.2901761) to (2.6668888 1.5397285 2.2901761) with tilt (-7.0021437e-15 -2.0830237e-05 -1.7013548e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575702 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011774585 estimated relative force accuracy = 3.5458813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.15225856 -3.2399649 11115.271 11115.312 27172.342 1.013153e-09 0.14415539 -6.1073892e-10 -74.715365 10969.919 10969.96 26817.017 9.9990425e-10 0.14227031 -6.0275245e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6675575 -1.5397285 -2.2901761) to (2.6675575 1.5397285 2.2901761) with tilt (-7.0021437e-15 -2.0830237e-05 -1.7013548e-14) triclinic box = (-2.6675575 -1.5401146 -2.2901761) to (2.6675575 1.5401146 2.2901761) with tilt (-7.0021437e-15 -2.0830237e-05 -1.7013548e-14) triclinic box = (-2.6675575 -1.5401146 -2.2907504) to (2.6675575 1.5401146 2.2907504) with tilt (-7.0021437e-15 -2.0830237e-05 -1.7013548e-14) triclinic box = (-2.6675575 -1.5401146 -2.2907504) to (2.6675575 1.5401146 2.2907504) with tilt (-7.0038995e-15 -2.0830237e-05 -1.7013548e-14) triclinic box = (-2.6675575 -1.5401146 -2.2907504) to (2.6675575 1.5401146 2.2907504) with tilt (-7.0038995e-15 -2.0835461e-05 -1.7013548e-14) triclinic box = (-2.6675575 -1.5401146 -2.2907504) to (2.6675575 1.5401146 2.2907504) with tilt (-7.0038995e-15 -2.0835461e-05 -1.7017814e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574482 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011780928 estimated relative force accuracy = 3.5477915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.13924852 -3.2400185 10109.273 10109.361 24975.021 1.1683101e-09 0.13307917 -1.0602292e-09 -74.716602 9977.0768 9977.1634 24648.429 1.1530324e-09 0.13133893 -1.0463649e-09 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6682262 -1.5401146 -2.2907504) to (2.6682262 1.5401146 2.2907504) with tilt (-7.0038995e-15 -2.0835461e-05 -1.7017814e-14) triclinic box = (-2.6682262 -1.5405006 -2.2907504) to (2.6682262 1.5405006 2.2907504) with tilt (-7.0038995e-15 -2.0835461e-05 -1.7017814e-14) triclinic box = (-2.6682262 -1.5405006 -2.2913247) to (2.6682262 1.5405006 2.2913247) with tilt (-7.0038995e-15 -2.0835461e-05 -1.7017814e-14) triclinic box = (-2.6682262 -1.5405006 -2.2913247) to (2.6682262 1.5405006 2.2913247) with tilt (-7.0056553e-15 -2.0835461e-05 -1.7017814e-14) triclinic box = (-2.6682262 -1.5405006 -2.2913247) to (2.6682262 1.5405006 2.2913247) with tilt (-7.0056553e-15 -2.0840684e-05 -1.7017814e-14) triclinic box = (-2.6682262 -1.5405006 -2.2913247) to (2.6682262 1.5405006 2.2913247) with tilt (-7.0056553e-15 -2.0840684e-05 -1.702208e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573262 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011787277 estimated relative force accuracy = 3.5497035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.12623954 -3.2400703 9108.1321 9108.2081 22783.491 9.5751967e-10 0.14772799 -7.9193372e-10 -74.717797 8989.0275 8989.1025 22485.558 9.4499844e-10 0.14579619 -7.8157782e-10 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.668895 -1.5405006 -2.2913247) to (2.668895 1.5405006 2.2913247) with tilt (-7.0056553e-15 -2.0840684e-05 -1.702208e-14) triclinic box = (-2.668895 -1.5408867 -2.2913247) to (2.668895 1.5408867 2.2913247) with tilt (-7.0056553e-15 -2.0840684e-05 -1.702208e-14) triclinic box = (-2.668895 -1.5408867 -2.2918989) to (2.668895 1.5408867 2.2918989) with tilt (-7.0056553e-15 -2.0840684e-05 -1.702208e-14) triclinic box = (-2.668895 -1.5408867 -2.2918989) to (2.668895 1.5408867 2.2918989) with tilt (-7.0074111e-15 -2.0840684e-05 -1.702208e-14) triclinic box = (-2.668895 -1.5408867 -2.2918989) to (2.668895 1.5408867 2.2918989) with tilt (-7.0074111e-15 -2.0845907e-05 -1.702208e-14) triclinic box = (-2.668895 -1.5408867 -2.2918989) to (2.668895 1.5408867 2.2918989) with tilt (-7.0074111e-15 -2.0845907e-05 -1.7026347e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572042 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011793632 estimated relative force accuracy = 3.5516173e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.11322951 -3.2401168 8112.1018 8112.1641 20597.974 8.7958418e-10 0.13947996 -7.3634443e-10 -74.718869 8006.0221 8006.0835 20328.62 8.6808209e-10 0.13765602 -7.2671545e-10 Loop time of 7.72e-07 on 1 procs for 0 steps with 10 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6695637 -1.5408867 -2.2918989) to (2.6695637 1.5408867 2.2918989) with tilt (-7.0074111e-15 -2.0845907e-05 -1.7026347e-14) triclinic box = (-2.6695637 -1.5412728 -2.2918989) to (2.6695637 1.5412728 2.2918989) with tilt (-7.0074111e-15 -2.0845907e-05 -1.7026347e-14) triclinic box = (-2.6695637 -1.5412728 -2.2924732) to (2.6695637 1.5412728 2.2924732) with tilt (-7.0074111e-15 -2.0845907e-05 -1.7026347e-14) triclinic box = (-2.6695637 -1.5412728 -2.2924732) to (2.6695637 1.5412728 2.2924732) with tilt (-7.0091669e-15 -2.0845907e-05 -1.7026347e-14) triclinic box = (-2.6695637 -1.5412728 -2.2924732) to (2.6695637 1.5412728 2.2924732) with tilt (-7.0091669e-15 -2.085113e-05 -1.7026347e-14) triclinic box = (-2.6695637 -1.5412728 -2.2924732) to (2.6695637 1.5412728 2.2924732) with tilt (-7.0091669e-15 -2.085113e-05 -1.7030613e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30570823 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011799993 estimated relative force accuracy = 3.5535329e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.10022152 -3.2401587 7121.1475 7121.2243 18419.413 9.1027416e-10 0.140023 -1.108329e-09 -74.719835 7028.0262 7028.1019 18178.547 8.9837075e-10 0.13819196 -1.0938357e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6702324 -1.5412728 -2.2924732) to (2.6702324 1.5412728 2.2924732) with tilt (-7.0091669e-15 -2.085113e-05 -1.7030613e-14) triclinic box = (-2.6702324 -1.5416589 -2.2924732) to (2.6702324 1.5416589 2.2924732) with tilt (-7.0091669e-15 -2.085113e-05 -1.7030613e-14) triclinic box = (-2.6702324 -1.5416589 -2.2930475) to (2.6702324 1.5416589 2.2930475) with tilt (-7.0091669e-15 -2.085113e-05 -1.7030613e-14) triclinic box = (-2.6702324 -1.5416589 -2.2930475) to (2.6702324 1.5416589 2.2930475) with tilt (-7.0109227e-15 -2.085113e-05 -1.7030613e-14) triclinic box = (-2.6702324 -1.5416589 -2.2930475) to (2.6702324 1.5416589 2.2930475) with tilt (-7.0109227e-15 -2.0856354e-05 -1.7030613e-14) triclinic box = (-2.6702324 -1.5416589 -2.2930475) to (2.6702324 1.5416589 2.2930475) with tilt (-7.0109227e-15 -2.0856354e-05 -1.7034879e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569603 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001180636 estimated relative force accuracy = 3.5554502e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.087212809 -3.2401917 6136.1653 6136.1777 16246.377 7.32228e-10 0.13941728 -1.0966426e-09 -74.720596 6055.9244 6055.9366 16033.927 7.2265285e-10 0.13759415 -1.0823021e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6709011 -1.5416589 -2.2930475) to (2.6709011 1.5416589 2.2930475) with tilt (-7.0109227e-15 -2.0856354e-05 -1.7034879e-14) triclinic box = (-2.6709011 -1.542045 -2.2930475) to (2.6709011 1.542045 2.2930475) with tilt (-7.0109227e-15 -2.0856354e-05 -1.7034879e-14) triclinic box = (-2.6709011 -1.542045 -2.2936217) to (2.6709011 1.542045 2.2936217) with tilt (-7.0109227e-15 -2.0856354e-05 -1.7034879e-14) triclinic box = (-2.6709011 -1.542045 -2.2936217) to (2.6709011 1.542045 2.2936217) with tilt (-7.0126785e-15 -2.0856354e-05 -1.7034879e-14) triclinic box = (-2.6709011 -1.542045 -2.2936217) to (2.6709011 1.542045 2.2936217) with tilt (-7.0126785e-15 -2.0861577e-05 -1.7034879e-14) triclinic box = (-2.6709011 -1.542045 -2.2936217) to (2.6709011 1.542045 2.2936217) with tilt (-7.0126785e-15 -2.0861577e-05 -1.7039145e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568384 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011812733 estimated relative force accuracy = 3.5573694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.074205984 -3.2402235 5156.2443 5156.3263 14080.795 9.7238358e-10 0.15051763 -1.1016142e-09 -74.721329 5088.8175 5088.8984 13896.664 9.5966798e-10 0.14854935 -1.0872087e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6715699 -1.542045 -2.2936217) to (2.6715699 1.542045 2.2936217) with tilt (-7.0126785e-15 -2.0861577e-05 -1.7039145e-14) triclinic box = (-2.6715699 -1.5424311 -2.2936217) to (2.6715699 1.5424311 2.2936217) with tilt (-7.0126785e-15 -2.0861577e-05 -1.7039145e-14) triclinic box = (-2.6715699 -1.5424311 -2.294196) to (2.6715699 1.5424311 2.294196) with tilt (-7.0126785e-15 -2.0861577e-05 -1.7039145e-14) triclinic box = (-2.6715699 -1.5424311 -2.294196) to (2.6715699 1.5424311 2.294196) with tilt (-7.0144343e-15 -2.0861577e-05 -1.7039145e-14) triclinic box = (-2.6715699 -1.5424311 -2.294196) to (2.6715699 1.5424311 2.294196) with tilt (-7.0144343e-15 -2.08668e-05 -1.7039145e-14) triclinic box = (-2.6715699 -1.5424311 -2.294196) to (2.6715699 1.5424311 2.294196) with tilt (-7.0144343e-15 -2.08668e-05 -1.7043411e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567165 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011819112 estimated relative force accuracy = 3.5592904e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.061199129 -3.2402537 4180.3262 4180.4266 11920.093 7.5766616e-10 0.15335623 -1.2253839e-09 -74.722026 4125.6612 4125.7603 11764.217 7.4775836e-10 0.15135083 -1.2093599e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6722386 -1.5424311 -2.294196) to (2.6722386 1.5424311 2.294196) with tilt (-7.0144343e-15 -2.08668e-05 -1.7043411e-14) triclinic box = (-2.6722386 -1.5428172 -2.294196) to (2.6722386 1.5428172 2.294196) with tilt (-7.0144343e-15 -2.08668e-05 -1.7043411e-14) triclinic box = (-2.6722386 -1.5428172 -2.2947703) to (2.6722386 1.5428172 2.2947703) with tilt (-7.0144343e-15 -2.08668e-05 -1.7043411e-14) triclinic box = (-2.6722386 -1.5428172 -2.2947703) to (2.6722386 1.5428172 2.2947703) with tilt (-7.0161901e-15 -2.08668e-05 -1.7043411e-14) triclinic box = (-2.6722386 -1.5428172 -2.2947703) to (2.6722386 1.5428172 2.2947703) with tilt (-7.0161901e-15 -2.0872023e-05 -1.7043411e-14) triclinic box = (-2.6722386 -1.5428172 -2.2947703) to (2.6722386 1.5428172 2.2947703) with tilt (-7.0161901e-15 -2.0872023e-05 -1.7047678e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30133593 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016025097 estimated relative force accuracy = 4.8259102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 665 0.048192171 -3.2402722 3209.6288 3209.7217 9765.2577 8.9890885e-10 0.14215837 -1.1957561e-09 -74.722453 3167.6573 3167.749 9637.5601 8.8715406e-10 0.1402994 -1.1801195e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6729073 -1.5428172 -2.2947703) to (2.6729073 1.5428172 2.2947703) with tilt (-7.0161901e-15 -2.0872023e-05 -1.7047678e-14) triclinic box = (-2.6729073 -1.5432033 -2.2947703) to (2.6729073 1.5432033 2.2947703) with tilt (-7.0161901e-15 -2.0872023e-05 -1.7047678e-14) triclinic box = (-2.6729073 -1.5432033 -2.2953445) to (2.6729073 1.5432033 2.2953445) with tilt (-7.0161901e-15 -2.0872023e-05 -1.7047678e-14) triclinic box = (-2.6729073 -1.5432033 -2.2953445) to (2.6729073 1.5432033 2.2953445) with tilt (-7.0179459e-15 -2.0872023e-05 -1.7047678e-14) triclinic box = (-2.6729073 -1.5432033 -2.2953445) to (2.6729073 1.5432033 2.2953445) with tilt (-7.0179459e-15 -2.0877246e-05 -1.7047678e-14) triclinic box = (-2.6729073 -1.5432033 -2.2953445) to (2.6729073 1.5432033 2.2953445) with tilt (-7.0179459e-15 -2.0877246e-05 -1.7051944e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30564727 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011831888 estimated relative force accuracy = 3.5631378e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.035184504 -3.2402877 2245.9197 2245.9713 7617.3263 6.7690115e-10 0.12127305 -1.19086e-09 -74.72281 2216.5504 2216.6013 7517.7165 6.6804949e-10 0.1196872 -1.1752875e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6735761 -1.5432033 -2.2953445) to (2.6735761 1.5432033 2.2953445) with tilt (-7.0179459e-15 -2.0877246e-05 -1.7051944e-14) triclinic box = (-2.6735761 -1.5435894 -2.2953445) to (2.6735761 1.5435894 2.2953445) with tilt (-7.0179459e-15 -2.0877246e-05 -1.7051944e-14) triclinic box = (-2.6735761 -1.5435894 -2.2959188) to (2.6735761 1.5435894 2.2959188) with tilt (-7.0179459e-15 -2.0877246e-05 -1.7051944e-14) triclinic box = (-2.6735761 -1.5435894 -2.2959188) to (2.6735761 1.5435894 2.2959188) with tilt (-7.0197017e-15 -2.0877246e-05 -1.7051944e-14) triclinic box = (-2.6735761 -1.5435894 -2.2959188) to (2.6735761 1.5435894 2.2959188) with tilt (-7.0197017e-15 -2.088247e-05 -1.7051944e-14) triclinic box = (-2.6735761 -1.5435894 -2.2959188) to (2.6735761 1.5435894 2.2959188) with tilt (-7.0197017e-15 -2.088247e-05 -1.705621e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563509 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011838284 estimated relative force accuracy = 3.5650642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.02217858 -3.2403036 1285.3652 1285.353 5474.9261 6.641692e-10 0.12503316 -1.238171e-09 -74.723176 1268.5568 1268.5448 5403.332 6.5548404e-10 0.12339814 -1.2219798e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6742448 -1.5435894 -2.2959188) to (2.6742448 1.5435894 2.2959188) with tilt (-7.0197017e-15 -2.088247e-05 -1.705621e-14) triclinic box = (-2.6742448 -1.5439755 -2.2959188) to (2.6742448 1.5439755 2.2959188) with tilt (-7.0197017e-15 -2.088247e-05 -1.705621e-14) triclinic box = (-2.6742448 -1.5439755 -2.2964931) to (2.6742448 1.5439755 2.2964931) with tilt (-7.0197017e-15 -2.088247e-05 -1.705621e-14) triclinic box = (-2.6742448 -1.5439755 -2.2964931) to (2.6742448 1.5439755 2.2964931) with tilt (-7.0214575e-15 -2.088247e-05 -1.705621e-14) triclinic box = (-2.6742448 -1.5439755 -2.2964931) to (2.6742448 1.5439755 2.2964931) with tilt (-7.0214575e-15 -2.0887693e-05 -1.705621e-14) triclinic box = (-2.6742448 -1.5439755 -2.2964931) to (2.6742448 1.5439755 2.2964931) with tilt (-7.0214575e-15 -2.0887693e-05 -1.7060476e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056229 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011844687 estimated relative force accuracy = 3.5669923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.0091728665 -3.2403082 331.04161 331.12292 3338.6772 9.9093996e-10 0.13806135 -6.3353531e-10 -74.723282 326.71267 326.79292 3295.0182 9.779817e-10 0.13625595 -6.2525074e-10 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6749135 -1.5439755 -2.2964931) to (2.6749135 1.5439755 2.2964931) with tilt (-7.0214575e-15 -2.0887693e-05 -1.7060476e-14) triclinic box = (-2.6749135 -1.5443615 -2.2964931) to (2.6749135 1.5443615 2.2964931) with tilt (-7.0214575e-15 -2.0887693e-05 -1.7060476e-14) triclinic box = (-2.6749135 -1.5443615 -2.2970673) to (2.6749135 1.5443615 2.2970673) with tilt (-7.0214575e-15 -2.0887693e-05 -1.7060476e-14) triclinic box = (-2.6749135 -1.5443615 -2.2970673) to (2.6749135 1.5443615 2.2970673) with tilt (-7.0232133e-15 -2.0887693e-05 -1.7060476e-14) triclinic box = (-2.6749135 -1.5443615 -2.2970673) to (2.6749135 1.5443615 2.2970673) with tilt (-7.0232133e-15 -2.0892916e-05 -1.7060476e-14) triclinic box = (-2.6749135 -1.5443615 -2.2970673) to (2.6749135 1.5443615 2.2970673) with tilt (-7.0232133e-15 -2.0892916e-05 -1.7064742e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30561072 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011851096 estimated relative force accuracy = 3.5689223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.0038351898 -3.2402929 -613.026 -613.01417 1213.8709 7.3402392e-10 0.11837897 -8.8453909e-10 -74.72293 -605.00962 -604.99795 1197.9974 7.2442529e-10 0.11683096 -8.7297221e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6755822 -1.5443615 -2.2970673) to (2.6755822 1.5443615 2.2970673) with tilt (-7.0232133e-15 -2.0892916e-05 -1.7064742e-14) triclinic box = (-2.6755822 -1.5447476 -2.2970673) to (2.6755822 1.5447476 2.2970673) with tilt (-7.0232133e-15 -2.0892916e-05 -1.7064742e-14) triclinic box = (-2.6755822 -1.5447476 -2.2976416) to (2.6755822 1.5447476 2.2976416) with tilt (-7.0232133e-15 -2.0892916e-05 -1.7064742e-14) triclinic box = (-2.6755822 -1.5447476 -2.2976416) to (2.6755822 1.5447476 2.2976416) with tilt (-7.0249691e-15 -2.0892916e-05 -1.7064742e-14) triclinic box = (-2.6755822 -1.5447476 -2.2976416) to (2.6755822 1.5447476 2.2976416) with tilt (-7.0249691e-15 -2.0898139e-05 -1.7064742e-14) triclinic box = (-2.6755822 -1.5447476 -2.2976416) to (2.6755822 1.5447476 2.2976416) with tilt (-7.0249691e-15 -2.0898139e-05 -1.7069008e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30559854 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001185751 estimated relative force accuracy = 3.570854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.016839901 -3.2402948 -1558.5742 -1558.5241 -910.96051 6.8690743e-10 0.11916842 -1.3306493e-09 -74.722975 -1538.1931 -1538.1437 -899.04813 6.7792493e-10 0.11761008 -1.3132487e-09 Loop time of 6.82e-07 on 1 procs for 0 steps with 10 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.676251 -1.5447476 -2.2976416) to (2.676251 1.5447476 2.2976416) with tilt (-7.0249691e-15 -2.0898139e-05 -1.7069008e-14) triclinic box = (-2.676251 -1.5451337 -2.2976416) to (2.676251 1.5451337 2.2976416) with tilt (-7.0249691e-15 -2.0898139e-05 -1.7069008e-14) triclinic box = (-2.676251 -1.5451337 -2.2982159) to (2.676251 1.5451337 2.2982159) with tilt (-7.0249691e-15 -2.0898139e-05 -1.7069008e-14) triclinic box = (-2.676251 -1.5451337 -2.2982159) to (2.676251 1.5451337 2.2982159) with tilt (-7.0267249e-15 -2.0898139e-05 -1.7069008e-14) triclinic box = (-2.676251 -1.5451337 -2.2982159) to (2.676251 1.5451337 2.2982159) with tilt (-7.0267249e-15 -2.0903363e-05 -1.7069008e-14) triclinic box = (-2.676251 -1.5451337 -2.2982159) to (2.676251 1.5451337 2.2982159) with tilt (-7.0267249e-15 -2.0903363e-05 -1.7073275e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30558636 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011863931 estimated relative force accuracy = 3.5727876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.02984473 -3.2402872 -2498.2489 -2498.1987 -3029.2996 8.0792448e-10 0.14717935 -8.6402492e-10 -74.722799 -2465.58 -2465.5304 -2989.6863 7.9735947e-10 0.14525472 -8.5272629e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6769197 -1.5451337 -2.2982159) to (2.6769197 1.5451337 2.2982159) with tilt (-7.0267249e-15 -2.0903363e-05 -1.7073275e-14) triclinic box = (-2.6769197 -1.5455198 -2.2982159) to (2.6769197 1.5455198 2.2982159) with tilt (-7.0267249e-15 -2.0903363e-05 -1.7073275e-14) triclinic box = (-2.6769197 -1.5455198 -2.2987901) to (2.6769197 1.5455198 2.2987901) with tilt (-7.0267249e-15 -2.0903363e-05 -1.7073275e-14) triclinic box = (-2.6769197 -1.5455198 -2.2987901) to (2.6769197 1.5455198 2.2987901) with tilt (-7.0284807e-15 -2.0903363e-05 -1.7073275e-14) triclinic box = (-2.6769197 -1.5455198 -2.2987901) to (2.6769197 1.5455198 2.2987901) with tilt (-7.0284807e-15 -2.0908586e-05 -1.7073275e-14) triclinic box = (-2.6769197 -1.5455198 -2.2987901) to (2.6769197 1.5455198 2.2987901) with tilt (-7.0284807e-15 -2.0908586e-05 -1.7077541e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557418 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011870357 estimated relative force accuracy = 3.5747229e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.042849982 -3.240274 -3433.3348 -3433.2901 -5141.6882 7.336125e-10 0.13539212 -9.7614773e-10 -74.722494 -3388.438 -3388.3939 -5074.4517 7.2401925e-10 0.13362163 -9.6338291e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6775884 -1.5455198 -2.2987901) to (2.6775884 1.5455198 2.2987901) with tilt (-7.0284807e-15 -2.0908586e-05 -1.7077541e-14) triclinic box = (-2.6775884 -1.5459059 -2.2987901) to (2.6775884 1.5459059 2.2987901) with tilt (-7.0284807e-15 -2.0908586e-05 -1.7077541e-14) triclinic box = (-2.6775884 -1.5459059 -2.2993644) to (2.6775884 1.5459059 2.2993644) with tilt (-7.0284807e-15 -2.0908586e-05 -1.7077541e-14) triclinic box = (-2.6775884 -1.5459059 -2.2993644) to (2.6775884 1.5459059 2.2993644) with tilt (-7.0302365e-15 -2.0908586e-05 -1.7077541e-14) triclinic box = (-2.6775884 -1.5459059 -2.2993644) to (2.6775884 1.5459059 2.2993644) with tilt (-7.0302365e-15 -2.0913809e-05 -1.7077541e-14) triclinic box = (-2.6775884 -1.5459059 -2.2993644) to (2.6775884 1.5459059 2.2993644) with tilt (-7.0302365e-15 -2.0913809e-05 -1.7081807e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556201 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001187679 estimated relative force accuracy = 3.57666e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.055853626 -3.240256 -4363.4148 -4363.3697 -7248.1603 1.1683912e-09 0.12713164 -7.9817368e-10 -74.72208 -4306.3556 -4306.3111 -7153.378 1.1531124e-09 0.12546918 -7.8773617e-10 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6782572 -1.5459059 -2.2993644) to (2.6782572 1.5459059 2.2993644) with tilt (-7.0302365e-15 -2.0913809e-05 -1.7081807e-14) triclinic box = (-2.6782572 -1.546292 -2.2993644) to (2.6782572 1.546292 2.2993644) with tilt (-7.0302365e-15 -2.0913809e-05 -1.7081807e-14) triclinic box = (-2.6782572 -1.546292 -2.2999387) to (2.6782572 1.546292 2.2999387) with tilt (-7.0302365e-15 -2.0913809e-05 -1.7081807e-14) triclinic box = (-2.6782572 -1.546292 -2.2999387) to (2.6782572 1.546292 2.2999387) with tilt (-7.0319923e-15 -2.0913809e-05 -1.7081807e-14) triclinic box = (-2.6782572 -1.546292 -2.2999387) to (2.6782572 1.546292 2.2999387) with tilt (-7.0319923e-15 -2.0919032e-05 -1.7081807e-14) triclinic box = (-2.6782572 -1.546292 -2.2999387) to (2.6782572 1.546292 2.2999387) with tilt (-7.0319923e-15 -2.0919032e-05 -1.7086073e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30554983 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011883228 estimated relative force accuracy = 3.5785989e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.068857246 -3.2402379 -5289.0186 -5288.9817 -9349.432 8.372179e-10 0.11157589 -6.9653215e-10 -74.721662 -5219.8556 -5219.8191 -9227.172 8.2626983e-10 0.11011684 -6.8742378e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6789259 -1.546292 -2.2999387) to (2.6789259 1.546292 2.2999387) with tilt (-7.0319923e-15 -2.0919032e-05 -1.7086073e-14) triclinic box = (-2.6789259 -1.5466781 -2.2999387) to (2.6789259 1.5466781 2.2999387) with tilt (-7.0319923e-15 -2.0919032e-05 -1.7086073e-14) triclinic box = (-2.6789259 -1.5466781 -2.3005129) to (2.6789259 1.5466781 2.3005129) with tilt (-7.0319923e-15 -2.0919032e-05 -1.7086073e-14) triclinic box = (-2.6789259 -1.5466781 -2.3005129) to (2.6789259 1.5466781 2.3005129) with tilt (-7.0337481e-15 -2.0919032e-05 -1.7086073e-14) triclinic box = (-2.6789259 -1.5466781 -2.3005129) to (2.6789259 1.5466781 2.3005129) with tilt (-7.0337481e-15 -2.0924256e-05 -1.7086073e-14) triclinic box = (-2.6789259 -1.5466781 -2.3005129) to (2.6789259 1.5466781 2.3005129) with tilt (-7.0337481e-15 -2.0924256e-05 -1.7090339e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30553766 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011889673 estimated relative force accuracy = 3.5805396e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.081861002 -3.2402095 -6208.9004 -6208.8359 -11443.839 1.3436371e-09 0.1233467 -6.6399756e-10 -74.721007 -6127.7082 -6127.6446 -11294.191 1.3260667e-09 0.12173373 -6.5531464e-10 Loop time of 7.22e-07 on 1 procs for 0 steps with 10 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6795946 -1.5466781 -2.3005129) to (2.6795946 1.5466781 2.3005129) with tilt (-7.0337481e-15 -2.0924256e-05 -1.7090339e-14) triclinic box = (-2.6795946 -1.5470642 -2.3005129) to (2.6795946 1.5470642 2.3005129) with tilt (-7.0337481e-15 -2.0924256e-05 -1.7090339e-14) triclinic box = (-2.6795946 -1.5470642 -2.3010872) to (2.6795946 1.5470642 2.3010872) with tilt (-7.0337481e-15 -2.0924256e-05 -1.7090339e-14) triclinic box = (-2.6795946 -1.5470642 -2.3010872) to (2.6795946 1.5470642 2.3010872) with tilt (-7.0355039e-15 -2.0924256e-05 -1.7090339e-14) triclinic box = (-2.6795946 -1.5470642 -2.3010872) to (2.6795946 1.5470642 2.3010872) with tilt (-7.0355039e-15 -2.0929479e-05 -1.7090339e-14) triclinic box = (-2.6795946 -1.5470642 -2.3010872) to (2.6795946 1.5470642 2.3010872) with tilt (-7.0355039e-15 -2.0929479e-05 -1.7094606e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30121406 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016127176 estimated relative force accuracy = 4.8566511e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 665 0.094863957 -3.240179 -7125.7866 -7125.7567 -13533.917 1.0458024e-09 0.12140588 -4.1929986e-10 -74.720304 -7032.6046 -7032.575 -13356.938 1.0321267e-09 0.11981828 -4.1381679e-10 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6802633 -1.5470642 -2.3010872) to (2.6802633 1.5470642 2.3010872) with tilt (-7.0355039e-15 -2.0929479e-05 -1.7094606e-14) triclinic box = (-2.6802633 -1.5474503 -2.3010872) to (2.6802633 1.5474503 2.3010872) with tilt (-7.0355039e-15 -2.0929479e-05 -1.7094606e-14) triclinic box = (-2.6802633 -1.5474503 -2.3016615) to (2.6802633 1.5474503 2.3016615) with tilt (-7.0355039e-15 -2.0929479e-05 -1.7094606e-14) triclinic box = (-2.6802633 -1.5474503 -2.3016615) to (2.6802633 1.5474503 2.3016615) with tilt (-7.0372598e-15 -2.0929479e-05 -1.7094606e-14) triclinic box = (-2.6802633 -1.5474503 -2.3016615) to (2.6802633 1.5474503 2.3016615) with tilt (-7.0372598e-15 -2.0934702e-05 -1.7094606e-14) triclinic box = (-2.6802633 -1.5474503 -2.3016615) to (2.6802633 1.5474503 2.3016615) with tilt (-7.0372598e-15 -2.0934702e-05 -1.7098872e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30120298 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016136501 estimated relative force accuracy = 4.8594593e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 665 0.10786593 -3.240146 -8037.0626 -8036.9971 -15617.381 8.6564868e-10 0.13331063 -5.0463713e-10 -74.719543 -7931.9641 -7931.8994 -15413.156 8.5432883e-10 0.13156737 -4.9803812e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6809321 -1.5474503 -2.3016615) to (2.6809321 1.5474503 2.3016615) with tilt (-7.0372598e-15 -2.0934702e-05 -1.7098872e-14) triclinic box = (-2.6809321 -1.5478364 -2.3016615) to (2.6809321 1.5478364 2.3016615) with tilt (-7.0372598e-15 -2.0934702e-05 -1.7098872e-14) triclinic box = (-2.6809321 -1.5478364 -2.3022357) to (2.6809321 1.5478364 2.3022357) with tilt (-7.0372598e-15 -2.0934702e-05 -1.7098872e-14) triclinic box = (-2.6809321 -1.5478364 -2.3022357) to (2.6809321 1.5478364 2.3022357) with tilt (-7.0390156e-15 -2.0934702e-05 -1.7098872e-14) triclinic box = (-2.6809321 -1.5478364 -2.3022357) to (2.6809321 1.5478364 2.3022357) with tilt (-7.0390156e-15 -2.0939925e-05 -1.7098872e-14) triclinic box = (-2.6809321 -1.5478364 -2.3022357) to (2.6809321 1.5478364 2.3022357) with tilt (-7.0390156e-15 -2.0939925e-05 -1.7103138e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30550115 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011909042 estimated relative force accuracy = 3.5863725e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.12086876 -3.2401048 -8941.387 -8941.3837 -17694.265 8.4400519e-10 0.12341376 -1.1580464e-09 -74.718591 -8824.4628 -8824.4596 -17462.882 8.3296836e-10 0.12179991 -1.1429029e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6816008 -1.5478364 -2.3022357) to (2.6816008 1.5478364 2.3022357) with tilt (-7.0390156e-15 -2.0939925e-05 -1.7103138e-14) triclinic box = (-2.6816008 -1.5482225 -2.3022357) to (2.6816008 1.5482225 2.3022357) with tilt (-7.0390156e-15 -2.0939925e-05 -1.7103138e-14) triclinic box = (-2.6816008 -1.5482225 -2.30281) to (2.6816008 1.5482225 2.30281) with tilt (-7.0390156e-15 -2.0939925e-05 -1.7103138e-14) triclinic box = (-2.6816008 -1.5482225 -2.30281) to (2.6816008 1.5482225 2.30281) with tilt (-7.0407714e-15 -2.0939925e-05 -1.7103138e-14) triclinic box = (-2.6816008 -1.5482225 -2.30281) to (2.6816008 1.5482225 2.30281) with tilt (-7.0407714e-15 -2.0945148e-05 -1.7103138e-14) triclinic box = (-2.6816008 -1.5482225 -2.30281) to (2.6816008 1.5482225 2.30281) with tilt (-7.0407714e-15 -2.0945148e-05 -1.7107404e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30548899 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001191551 estimated relative force accuracy = 3.5883203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.13387128 -3.2400592 -9842.4563 -9842.4337 -19765.776 5.8377689e-10 0.13125077 -1.0286179e-09 -74.717542 -9713.7492 -9713.7268 -19507.304 5.7614299e-10 0.12953443 -1.0151669e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6822695 -1.5482225 -2.30281) to (2.6822695 1.5482225 2.30281) with tilt (-7.0407714e-15 -2.0945148e-05 -1.7107404e-14) triclinic box = (-2.6822695 -1.5486085 -2.30281) to (2.6822695 1.5486085 2.30281) with tilt (-7.0407714e-15 -2.0945148e-05 -1.7107404e-14) triclinic box = (-2.6822695 -1.5486085 -2.3033843) to (2.6822695 1.5486085 2.3033843) with tilt (-7.0407714e-15 -2.0945148e-05 -1.7107404e-14) triclinic box = (-2.6822695 -1.5486085 -2.3033843) to (2.6822695 1.5486085 2.3033843) with tilt (-7.0425272e-15 -2.0945148e-05 -1.7107404e-14) triclinic box = (-2.6822695 -1.5486085 -2.3033843) to (2.6822695 1.5486085 2.3033843) with tilt (-7.0425272e-15 -2.0950372e-05 -1.7107404e-14) triclinic box = (-2.6822695 -1.5486085 -2.3033843) to (2.6822695 1.5486085 2.3033843) with tilt (-7.0425272e-15 -2.0950372e-05 -1.711167e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30547683 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011921984 estimated relative force accuracy = 3.59027e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.14687315 -3.2400107 -10739.443 -10739.392 -21832.26 9.6296923e-10 0.1232596 -1.0264251e-09 -74.716423 -10599.006 -10598.956 -21546.766 9.5037674e-10 0.12164777 -1.0130028e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6829383 -1.5486085 -2.3033843) to (2.6829383 1.5486085 2.3033843) with tilt (-7.0425272e-15 -2.0950372e-05 -1.711167e-14) triclinic box = (-2.6829383 -1.5489946 -2.3033843) to (2.6829383 1.5489946 2.3033843) with tilt (-7.0425272e-15 -2.0950372e-05 -1.711167e-14) triclinic box = (-2.6829383 -1.5489946 -2.3039585) to (2.6829383 1.5489946 2.3039585) with tilt (-7.0425272e-15 -2.0950372e-05 -1.711167e-14) triclinic box = (-2.6829383 -1.5489946 -2.3039585) to (2.6829383 1.5489946 2.3039585) with tilt (-7.044283e-15 -2.0950372e-05 -1.711167e-14) triclinic box = (-2.6829383 -1.5489946 -2.3039585) to (2.6829383 1.5489946 2.3039585) with tilt (-7.044283e-15 -2.0955595e-05 -1.711167e-14) triclinic box = (-2.6829383 -1.5489946 -2.3039585) to (2.6829383 1.5489946 2.3039585) with tilt (-7.044283e-15 -2.0955595e-05 -1.7115937e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30546466 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011928464 estimated relative force accuracy = 3.5922214e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.15987405 -3.2399564 -11630.734 -11630.663 -23892.296 7.0603653e-10 0.12726307 -1.5118143e-09 -74.715171 -11478.642 -11478.572 -23579.863 6.9680388e-10 0.12559888 -1.4920447e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.683607 -1.5489946 -2.3039585) to (2.683607 1.5489946 2.3039585) with tilt (-7.044283e-15 -2.0955595e-05 -1.7115937e-14) triclinic box = (-2.683607 -1.5493807 -2.3039585) to (2.683607 1.5493807 2.3039585) with tilt (-7.044283e-15 -2.0955595e-05 -1.7115937e-14) triclinic box = (-2.683607 -1.5493807 -2.3045328) to (2.683607 1.5493807 2.3045328) with tilt (-7.044283e-15 -2.0955595e-05 -1.7115937e-14) triclinic box = (-2.683607 -1.5493807 -2.3045328) to (2.683607 1.5493807 2.3045328) with tilt (-7.0460388e-15 -2.0955595e-05 -1.7115937e-14) triclinic box = (-2.683607 -1.5493807 -2.3045328) to (2.683607 1.5493807 2.3045328) with tilt (-7.0460388e-15 -2.0960818e-05 -1.7115937e-14) triclinic box = (-2.683607 -1.5493807 -2.3045328) to (2.683607 1.5493807 2.3045328) with tilt (-7.0460388e-15 -2.0960818e-05 -1.7120203e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3054525 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001193495 estimated relative force accuracy = 3.5941746e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.17287513 -3.2398982 -12517.66 -12517.665 -25947.062 5.1420477e-10 0.10001164 -1.3109908e-09 -74.713827 -12353.969 -12353.975 -25607.759 5.0748066e-10 0.098703817 -1.2938473e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6842757 -1.5493807 -2.3045328) to (2.6842757 1.5493807 2.3045328) with tilt (-7.0460388e-15 -2.0960818e-05 -1.7120203e-14) triclinic box = (-2.6842757 -1.5497668 -2.3045328) to (2.6842757 1.5497668 2.3045328) with tilt (-7.0460388e-15 -2.0960818e-05 -1.7120203e-14) triclinic box = (-2.6842757 -1.5497668 -2.3051071) to (2.6842757 1.5497668 2.3051071) with tilt (-7.0460388e-15 -2.0960818e-05 -1.7120203e-14) triclinic box = (-2.6842757 -1.5497668 -2.3051071) to (2.6842757 1.5497668 2.3051071) with tilt (-7.0477946e-15 -2.0960818e-05 -1.7120203e-14) triclinic box = (-2.6842757 -1.5497668 -2.3051071) to (2.6842757 1.5497668 2.3051071) with tilt (-7.0477946e-15 -2.0966041e-05 -1.7120203e-14) triclinic box = (-2.6842757 -1.5497668 -2.3051071) to (2.6842757 1.5497668 2.3051071) with tilt (-7.0477946e-15 -2.0966041e-05 -1.7124469e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30544034 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011941441 estimated relative force accuracy = 3.5961296e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.18587606 -3.2398351 -13400.3 -13400.302 -27995.693 2.0737836e-10 0.11046546 -1.6701192e-09 -74.712373 -13225.068 -13225.07 -27629.601 2.0466653e-10 0.10902094 -1.6482795e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6849444 -1.5497668 -2.3051071) to (2.6849444 1.5497668 2.3051071) with tilt (-7.0477946e-15 -2.0966041e-05 -1.7124469e-14) triclinic box = (-2.6849444 -1.5501529 -2.3051071) to (2.6849444 1.5501529 2.3051071) with tilt (-7.0477946e-15 -2.0966041e-05 -1.7124469e-14) triclinic box = (-2.6849444 -1.5501529 -2.3056813) to (2.6849444 1.5501529 2.3056813) with tilt (-7.0477946e-15 -2.0966041e-05 -1.7124469e-14) triclinic box = (-2.6849444 -1.5501529 -2.3056813) to (2.6849444 1.5501529 2.3056813) with tilt (-7.0495504e-15 -2.0966041e-05 -1.7124469e-14) triclinic box = (-2.6849444 -1.5501529 -2.3056813) to (2.6849444 1.5501529 2.3056813) with tilt (-7.0495504e-15 -2.0971265e-05 -1.7124469e-14) triclinic box = (-2.6849444 -1.5501529 -2.3056813) to (2.6849444 1.5501529 2.3056813) with tilt (-7.0495504e-15 -2.0971265e-05 -1.7128735e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30542819 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011947939 estimated relative force accuracy = 3.5980864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.19887619 -3.2397672 -14277.775 -14277.811 -30039.534 4.0990988e-10 0.10363174 -1.6929693e-09 -74.710807 -14091.068 -14091.104 -29646.715 4.045496e-10 0.10227658 -1.6708308e-09 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6856132 -1.5501529 -2.3056813) to (2.6856132 1.5501529 2.3056813) with tilt (-7.0495504e-15 -2.0971265e-05 -1.7128735e-14) triclinic box = (-2.6856132 -1.550539 -2.3056813) to (2.6856132 1.550539 2.3056813) with tilt (-7.0495504e-15 -2.0971265e-05 -1.7128735e-14) triclinic box = (-2.6856132 -1.550539 -2.3062556) to (2.6856132 1.550539 2.3062556) with tilt (-7.0495504e-15 -2.0971265e-05 -1.7128735e-14) triclinic box = (-2.6856132 -1.550539 -2.3062556) to (2.6856132 1.550539 2.3062556) with tilt (-7.0513062e-15 -2.0971265e-05 -1.7128735e-14) triclinic box = (-2.6856132 -1.550539 -2.3062556) to (2.6856132 1.550539 2.3062556) with tilt (-7.0513062e-15 -2.0976488e-05 -1.7128735e-14) triclinic box = (-2.6856132 -1.550539 -2.3062556) to (2.6856132 1.550539 2.3062556) with tilt (-7.0513062e-15 -2.0976488e-05 -1.7133001e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30541603 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011954443 estimated relative force accuracy = 3.6000449e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.21187598 -3.2396958 -15150.92 -15150.912 -32077.359 1.5122001e-10 0.10678442 -1.5323333e-09 -74.70916 -14952.795 -14952.787 -31657.892 1.4924255e-10 0.10538803 -1.5122954e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6862819 -1.550539 -2.3062556) to (2.6862819 1.550539 2.3062556) with tilt (-7.0513062e-15 -2.0976488e-05 -1.7133001e-14) triclinic box = (-2.6862819 -1.5509251 -2.3062556) to (2.6862819 1.5509251 2.3062556) with tilt (-7.0513062e-15 -2.0976488e-05 -1.7133001e-14) triclinic box = (-2.6862819 -1.5509251 -2.3068299) to (2.6862819 1.5509251 2.3068299) with tilt (-7.0513062e-15 -2.0976488e-05 -1.7133001e-14) triclinic box = (-2.6862819 -1.5509251 -2.3068299) to (2.6862819 1.5509251 2.3068299) with tilt (-7.053062e-15 -2.0976488e-05 -1.7133001e-14) triclinic box = (-2.6862819 -1.5509251 -2.3068299) to (2.6862819 1.5509251 2.3068299) with tilt (-7.053062e-15 -2.0981711e-05 -1.7133001e-14) triclinic box = (-2.6862819 -1.5509251 -2.3068299) to (2.6862819 1.5509251 2.3068299) with tilt (-7.053062e-15 -2.0981711e-05 -1.7137267e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30540388 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011960952 estimated relative force accuracy = 3.6020053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.22487512 -3.2396188 -16019.134 -16019.099 -34109.202 1.5790997e-10 0.11369891 -2.0078822e-09 -74.707385 -15809.656 -15809.622 -33663.165 1.5584503e-10 0.1122121 -1.9816256e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6869506 -1.5509251 -2.3068299) to (2.6869506 1.5509251 2.3068299) with tilt (-7.053062e-15 -2.0981711e-05 -1.7137267e-14) triclinic box = (-2.6869506 -1.5513112 -2.3068299) to (2.6869506 1.5513112 2.3068299) with tilt (-7.053062e-15 -2.0981711e-05 -1.7137267e-14) triclinic box = (-2.6869506 -1.5513112 -2.3074042) to (2.6869506 1.5513112 2.3074042) with tilt (-7.053062e-15 -2.0981711e-05 -1.7137267e-14) triclinic box = (-2.6869506 -1.5513112 -2.3074042) to (2.6869506 1.5513112 2.3074042) with tilt (-7.0548178e-15 -2.0981711e-05 -1.7137267e-14) triclinic box = (-2.6869506 -1.5513112 -2.3074042) to (2.6869506 1.5513112 2.3074042) with tilt (-7.0548178e-15 -2.0986934e-05 -1.7137267e-14) triclinic box = (-2.6869506 -1.5513112 -2.3074042) to (2.6869506 1.5513112 2.3074042) with tilt (-7.0548178e-15 -2.0986934e-05 -1.7141534e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30539173 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011967468 estimated relative force accuracy = 3.6039674e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.23787514 -3.2395225 -16875.281 -16875.268 -36135.043 1.9401999e-10 0.11464153 -2.2256401e-09 -74.705165 -16654.607 -16654.595 -35662.515 1.9148284e-10 0.11314239 -2.196536e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6876194 -1.5513112 -2.3074042) to (2.6876194 1.5513112 2.3074042) with tilt (-7.0548178e-15 -2.0986934e-05 -1.7141534e-14) triclinic box = (-2.6876194 -1.5516973 -2.3074042) to (2.6876194 1.5516973 2.3074042) with tilt (-7.0548178e-15 -2.0986934e-05 -1.7141534e-14) triclinic box = (-2.6876194 -1.5516973 -2.3079784) to (2.6876194 1.5516973 2.3079784) with tilt (-7.0548178e-15 -2.0986934e-05 -1.7141534e-14) triclinic box = (-2.6876194 -1.5516973 -2.3079784) to (2.6876194 1.5516973 2.3079784) with tilt (-7.0565736e-15 -2.0986934e-05 -1.7141534e-14) triclinic box = (-2.6876194 -1.5516973 -2.3079784) to (2.6876194 1.5516973 2.3079784) with tilt (-7.0565736e-15 -2.0992158e-05 -1.7141534e-14) triclinic box = (-2.6876194 -1.5516973 -2.3079784) to (2.6876194 1.5516973 2.3079784) with tilt (-7.0565736e-15 -2.0992158e-05 -1.71458e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30537958 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011973989 estimated relative force accuracy = 3.6059313e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 665 0.25087407 -3.2394374 -17734.489 -17734.516 -38156.553 1.9524852e-10 0.094145762 -2.3507444e-09 -74.703203 -17502.58 -17502.606 -37657.59 1.9269531e-10 0.092914643 -2.3200044e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 10 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6882881 -1.5516973 -2.3079784) to (2.6882881 1.5516973 2.3079784) with tilt (-7.0565736e-15 -2.0992158e-05 -1.71458e-14) triclinic box = (-2.6882881 -1.5520834 -2.3079784) to (2.6882881 1.5520834 2.3079784) with tilt (-7.0565736e-15 -2.0992158e-05 -1.71458e-14) triclinic box = (-2.6882881 -1.5520834 -2.3085527) to (2.6882881 1.5520834 2.3085527) with tilt (-7.0565736e-15 -2.0992158e-05 -1.71458e-14) triclinic box = (-2.6882881 -1.5520834 -2.3085527) to (2.6882881 1.5520834 2.3085527) with tilt (-7.0583294e-15 -2.0992158e-05 -1.71458e-14) triclinic box = (-2.6882881 -1.5520834 -2.3085527) to (2.6882881 1.5520834 2.3085527) with tilt (-7.0583294e-15 -2.0997381e-05 -1.71458e-14) triclinic box = (-2.6882881 -1.5520834 -2.3085527) to (2.6882881 1.5520834 2.3085527) with tilt (-7.0583294e-15 -2.0997381e-05 -1.7150066e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30107 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016248985 estimated relative force accuracy = 4.8933335e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 665 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 665 0.26387108 -3.2393473 -18590.426 -18590.417 -40172.046 7.4643728e-11 0.10085454 -2.4769198e-09 -74.701123 -18347.324 -18347.315 -39646.727 7.3667632e-11 0.099535693 -2.4445298e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 4.0033934801571167128 found at scale 1 at step number 0 Changing box ... triclinic box = (-2.6749135 -1.5520834 -2.3085527) to (2.6749135 1.5520834 2.3085527) with tilt (-7.0583294e-15 -2.0997381e-05 -1.7150066e-14) triclinic box = (-2.6749135 -1.5443615 -2.3085527) to (2.6749135 1.5443615 2.3085527) with tilt (-7.0583294e-15 -2.0997381e-05 -1.7150066e-14) triclinic box = (-2.6749135 -1.5443615 -2.2970673) to (2.6749135 1.5443615 2.2970673) with tilt (-7.0583294e-15 -2.0997381e-05 -1.7150066e-14) triclinic box = (-2.6749135 -1.5443615 -2.2970673) to (2.6749135 1.5443615 2.2970673) with tilt (-7.0232133e-15 -2.0997381e-05 -1.7150066e-14) triclinic box = (-2.6749135 -1.5443615 -2.2970673) to (2.6749135 1.5443615 2.2970673) with tilt (-7.0232133e-15 -2.0892916e-05 -1.7150066e-14) triclinic box = (-2.6749135 -1.5443615 -2.2970673) to (2.6749135 1.5443615 2.2970673) with tilt (-7.0232133e-15 -2.0892916e-05 -1.7064742e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30561072 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011851096 estimated relative force accuracy = 3.5689223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 665 Per MPI rank memory allocation (min/avg/max) = 8.062 | 8.062 | 8.062 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 665 0 -3.2402929 -613.026 -613.01417 1213.8709 -3.9950671e-11 0.11837897 -2.7121381e-09 -74.72293 -605.00962 -604.99795 1197.9974 -3.9428246e-11 0.11683096 -2.6766722e-09 671 0 -3.2402978 -0.04447084 -0.062518201 3.0284616 4.1539382e-10 0.046571831 -1.495635e-09 -74.723042 -0.043889307 -0.061700667 2.9888592 4.0996182e-10 0.045962823 -1.4760769e-09 Loop time of 0.00518566 on 1 procs for 6 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.7229301227767 -74.7230423699489 -74.7230423699489 Force two-norm initial, final = 1.6271415 0.00011318354 Force max component initial, final = 1.3229809 6.8308385e-05 Final line search alpha, max atom move = 0.5 3.4154193e-05 Iterations, force evaluations = 6 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018714 | 0.0018714 | 0.0018714 | 0.0 | 36.09 Bond | 5.129e-06 | 5.129e-06 | 5.129e-06 | 0.0 | 0.10 Kspace | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 22.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021572 | 0.00021572 | 0.00021572 | 0.0 | 4.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.173e-06 | 2.173e-06 | 2.173e-06 | 0.0 | 0.04 Other | | 0.001929 | | | 37.21 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 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) = 0.30561262 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.000118513 estimated relative force accuracy = 3.5689837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 671 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) = 6.937 | 6.937 | 6.937 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 671 0.016070722 -3.2402978 -0.043989069 -0.062035234 -0.044591113 2.6471556e-10 0.045735069 -1.6252323e-09 -74.723042 -0.043413835 -0.061224016 -0.044008007 2.6125394e-10 0.045137004 -1.6039796e-09 679 0.0038978291 -3.2402986 -19.069371 -19.076763 1101.7798 3.4206539e-10 0.053798358 -1.4384782e-09 -74.723061 -18.820006 -18.827302 1087.3722 3.3759229e-10 0.053094852 -1.4196676e-09 Loop time of 0.00287591 on 1 procs for 8 steps with 10 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7230423633237 -74.7230596468837 -74.7230605274651 Force two-norm initial, final = 0.8964039 0.21236754 Force max component initial, final = 0.37059966 0.089886074 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0015549 | 0.0015549 | 0.0015549 | 0.0 | 54.07 Bond | 3.949e-06 | 3.949e-06 | 3.949e-06 | 0.0 | 0.14 Kspace | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 36.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 6.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.707e-05 | | | 1.98 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 20 =========================== Changing box ... triclinic box = (-2.6607838 -1.5439234 -2.2976443) to (2.6607838 1.5439234 2.2976443) with tilt (-6.0628843e-15 -2.0381695e-05 -2.2734018e-14) triclinic box = (-2.6607838 -1.5362037 -2.2976443) to (2.6607838 1.5362037 2.2976443) with tilt (-6.0628843e-15 -2.0381695e-05 -2.2734018e-14) triclinic box = (-2.6607838 -1.5362037 -2.2861561) to (2.6607838 1.5362037 2.2861561) with tilt (-6.0628843e-15 -2.0381695e-05 -2.2734018e-14) triclinic box = (-2.6607838 -1.5362037 -2.2861561) to (2.6607838 1.5362037 2.2861561) with tilt (-6.0325699e-15 -2.0381695e-05 -2.2734018e-14) triclinic box = (-2.6607838 -1.5362037 -2.2861561) to (2.6607838 1.5362037 2.2861561) with tilt (-6.0325699e-15 -2.0279787e-05 -2.2734018e-14) triclinic box = (-2.6607838 -1.5362037 -2.2861561) to (2.6607838 1.5362037 2.2861561) with tilt (-6.0325699e-15 -2.0279787e-05 -2.2620348e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585659 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011724269 estimated relative force accuracy = 3.5307288e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.25629109 -3.2393787 19966.695 19966.761 44891.83 2.5380299e-10 0.062251862 -1.7900041e-09 -74.701848 19705.596 19705.661 44304.791 2.5048408e-10 0.061437811 -1.7665967e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6614523 -1.5362037 -2.2861561) to (2.6614523 1.5362037 2.2861561) with tilt (-6.0325699e-15 -2.0279787e-05 -2.2620348e-14) triclinic box = (-2.6614523 -1.5365897 -2.2861561) to (2.6614523 1.5365897 2.2861561) with tilt (-6.0325699e-15 -2.0279787e-05 -2.2620348e-14) triclinic box = (-2.6614523 -1.5365897 -2.2867305) to (2.6614523 1.5365897 2.2867305) with tilt (-6.0325699e-15 -2.0279787e-05 -2.2620348e-14) triclinic box = (-2.6614523 -1.5365897 -2.2867305) to (2.6614523 1.5365897 2.2867305) with tilt (-6.0340856e-15 -2.0279787e-05 -2.2620348e-14) triclinic box = (-2.6614523 -1.5365897 -2.2867305) to (2.6614523 1.5365897 2.2867305) with tilt (-6.0340856e-15 -2.0284882e-05 -2.2620348e-14) triclinic box = (-2.6614523 -1.5365897 -2.2867305) to (2.6614523 1.5365897 2.2867305) with tilt (-6.0340856e-15 -2.0284882e-05 -2.2626031e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584438 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011730564 estimated relative force accuracy = 3.5326245e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.24327727 -3.2394721 18915.968 18915.986 42642.71 6.1487075e-10 0.053120645 -1.6120433e-09 -74.704002 18668.609 18668.627 42085.082 6.0683025e-10 0.052426 -1.590963e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6621208 -1.5365897 -2.2867305) to (2.6621208 1.5365897 2.2867305) with tilt (-6.0340856e-15 -2.0284882e-05 -2.2626031e-14) triclinic box = (-2.6621208 -1.5369757 -2.2867305) to (2.6621208 1.5369757 2.2867305) with tilt (-6.0340856e-15 -2.0284882e-05 -2.2626031e-14) triclinic box = (-2.6621208 -1.5369757 -2.2873049) to (2.6621208 1.5369757 2.2873049) with tilt (-6.0340856e-15 -2.0284882e-05 -2.2626031e-14) triclinic box = (-2.6621208 -1.5369757 -2.2873049) to (2.6621208 1.5369757 2.2873049) with tilt (-6.0356013e-15 -2.0284882e-05 -2.2626031e-14) triclinic box = (-2.6621208 -1.5369757 -2.2873049) to (2.6621208 1.5369757 2.2873049) with tilt (-6.0356013e-15 -2.0289977e-05 -2.2626031e-14) triclinic box = (-2.6621208 -1.5369757 -2.2873049) to (2.6621208 1.5369757 2.2873049) with tilt (-6.0356013e-15 -2.0289977e-05 -2.2631715e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30583216 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011736865 estimated relative force accuracy = 3.5345219e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.23026447 -3.2395606 17871.858 17871.847 40401.758 2.6398462e-10 0.059886114 -2.0221593e-09 -74.706044 17638.152 17638.142 39873.435 2.6053256e-10 0.059102999 -1.9957161e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 10 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6627894 -1.5369757 -2.2873049) to (2.6627894 1.5369757 2.2873049) with tilt (-6.0356013e-15 -2.0289977e-05 -2.2631715e-14) triclinic box = (-2.6627894 -1.5373617 -2.2873049) to (2.6627894 1.5373617 2.2873049) with tilt (-6.0356013e-15 -2.0289977e-05 -2.2631715e-14) triclinic box = (-2.6627894 -1.5373617 -2.2878793) to (2.6627894 1.5373617 2.2878793) with tilt (-6.0356013e-15 -2.0289977e-05 -2.2631715e-14) triclinic box = (-2.6627894 -1.5373617 -2.2878793) to (2.6627894 1.5373617 2.2878793) with tilt (-6.0371171e-15 -2.0289977e-05 -2.2631715e-14) triclinic box = (-2.6627894 -1.5373617 -2.2878793) to (2.6627894 1.5373617 2.2878793) with tilt (-6.0371171e-15 -2.0295073e-05 -2.2631715e-14) triclinic box = (-2.6627894 -1.5373617 -2.2878793) to (2.6627894 1.5373617 2.2878793) with tilt (-6.0371171e-15 -2.0295073e-05 -2.2637398e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581995 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011743171 estimated relative force accuracy = 3.5364212e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.21725328 -3.2396487 16831.214 16831.213 38164.473 1.2055187e-10 0.056225176 -1.6388091e-09 -74.708075 16611.117 16611.116 37665.407 1.1897545e-10 0.055489934 -1.6173788e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6634579 -1.5373617 -2.2878793) to (2.6634579 1.5373617 2.2878793) with tilt (-6.0371171e-15 -2.0295073e-05 -2.2637398e-14) triclinic box = (-2.6634579 -1.5377477 -2.2878793) to (2.6634579 1.5377477 2.2878793) with tilt (-6.0371171e-15 -2.0295073e-05 -2.2637398e-14) triclinic box = (-2.6634579 -1.5377477 -2.2884537) to (2.6634579 1.5377477 2.2884537) with tilt (-6.0371171e-15 -2.0295073e-05 -2.2637398e-14) triclinic box = (-2.6634579 -1.5377477 -2.2884537) to (2.6634579 1.5377477 2.2884537) with tilt (-6.0386328e-15 -2.0295073e-05 -2.2637398e-14) triclinic box = (-2.6634579 -1.5377477 -2.2884537) to (2.6634579 1.5377477 2.2884537) with tilt (-6.0386328e-15 -2.0300168e-05 -2.2637398e-14) triclinic box = (-2.6634579 -1.5377477 -2.2884537) to (2.6634579 1.5377477 2.2884537) with tilt (-6.0386328e-15 -2.0300168e-05 -2.2643082e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580774 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011749484 estimated relative force accuracy = 3.5383222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.20424191 -3.2397298 15796.566 15796.617 35933.604 1.1698813e-10 0.055607731 -2.3937931e-09 -74.709945 15589.999 15590.049 35463.71 1.1545831e-10 0.054880563 -2.3624901e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6641265 -1.5377477 -2.2884537) to (2.6641265 1.5377477 2.2884537) with tilt (-6.0386328e-15 -2.0300168e-05 -2.2643082e-14) triclinic box = (-2.6641265 -1.5381337 -2.2884537) to (2.6641265 1.5381337 2.2884537) with tilt (-6.0386328e-15 -2.0300168e-05 -2.2643082e-14) triclinic box = (-2.6641265 -1.5381337 -2.2890282) to (2.6641265 1.5381337 2.2890282) with tilt (-6.0386328e-15 -2.0300168e-05 -2.2643082e-14) triclinic box = (-2.6641265 -1.5381337 -2.2890282) to (2.6641265 1.5381337 2.2890282) with tilt (-6.0401485e-15 -2.0300168e-05 -2.2643082e-14) triclinic box = (-2.6641265 -1.5381337 -2.2890282) to (2.6641265 1.5381337 2.2890282) with tilt (-6.0401485e-15 -2.0305264e-05 -2.2643082e-14) triclinic box = (-2.6641265 -1.5381337 -2.2890282) to (2.6641265 1.5381337 2.2890282) with tilt (-6.0401485e-15 -2.0305264e-05 -2.2648765e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579553 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011755803 estimated relative force accuracy = 3.5402251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.19122936 -3.239805 14767.092 14767.076 33709.735 1.6818278e-10 0.050292283 -1.9941729e-09 -74.711679 14573.987 14573.971 33268.922 1.659835e-10 0.049634624 -1.9680957e-09 Loop time of 8.92e-07 on 1 procs for 0 steps with 10 atoms 224.2% 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 | | 8.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.664795 -1.5381337 -2.2890282) to (2.664795 1.5381337 2.2890282) with tilt (-6.0401485e-15 -2.0305264e-05 -2.2648765e-14) triclinic box = (-2.664795 -1.5385196 -2.2890282) to (2.664795 1.5385196 2.2890282) with tilt (-6.0401485e-15 -2.0305264e-05 -2.2648765e-14) triclinic box = (-2.664795 -1.5385196 -2.2896026) to (2.664795 1.5385196 2.2896026) with tilt (-6.0401485e-15 -2.0305264e-05 -2.2648765e-14) triclinic box = (-2.664795 -1.5385196 -2.2896026) to (2.664795 1.5385196 2.2896026) with tilt (-6.0416642e-15 -2.0305264e-05 -2.2648765e-14) triclinic box = (-2.664795 -1.5385196 -2.2896026) to (2.664795 1.5385196 2.2896026) with tilt (-6.0416642e-15 -2.0310359e-05 -2.2648765e-14) triclinic box = (-2.664795 -1.5385196 -2.2896026) to (2.664795 1.5385196 2.2896026) with tilt (-6.0416642e-15 -2.0310359e-05 -2.2654449e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30145302 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015926845 estimated relative force accuracy = 4.796322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 679 0.17821968 -3.2398241 13767.098 13767.079 31498.71 2.2276024e-11 0.066628469 -1.923608e-09 -74.712119 13587.069 13587.051 31086.81 2.1984726e-11 0.065757187 -1.8984535e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 10 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6654635 -1.5385196 -2.2896026) to (2.6654635 1.5385196 2.2896026) with tilt (-6.0416642e-15 -2.0310359e-05 -2.2654449e-14) triclinic box = (-2.6654635 -1.5389056 -2.2896026) to (2.6654635 1.5389056 2.2896026) with tilt (-6.0416642e-15 -2.0310359e-05 -2.2654449e-14) triclinic box = (-2.6654635 -1.5389056 -2.290177) to (2.6654635 1.5389056 2.290177) with tilt (-6.0416642e-15 -2.0310359e-05 -2.2654449e-14) triclinic box = (-2.6654635 -1.5389056 -2.290177) to (2.6654635 1.5389056 2.290177) with tilt (-6.0431799e-15 -2.0310359e-05 -2.2654449e-14) triclinic box = (-2.6654635 -1.5389056 -2.290177) to (2.6654635 1.5389056 2.290177) with tilt (-6.0431799e-15 -2.0315455e-05 -2.2654449e-14) triclinic box = (-2.6654635 -1.5389056 -2.290177) to (2.6654635 1.5389056 2.290177) with tilt (-6.0431799e-15 -2.0315455e-05 -2.2660132e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30577112 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011768458 estimated relative force accuracy = 3.5440362e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.16520882 -3.2398877 12749.907 12749.873 29288.208 4.1219856e-10 0.043930825 -1.8085768e-09 -74.713585 12583.18 12583.147 28905.214 4.0680835e-10 0.043356353 -1.7849265e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6661321 -1.5389056 -2.290177) to (2.6661321 1.5389056 2.290177) with tilt (-6.0431799e-15 -2.0315455e-05 -2.2660132e-14) triclinic box = (-2.6661321 -1.5392916 -2.290177) to (2.6661321 1.5392916 2.290177) with tilt (-6.0431799e-15 -2.0315455e-05 -2.2660132e-14) triclinic box = (-2.6661321 -1.5392916 -2.2907514) to (2.6661321 1.5392916 2.2907514) with tilt (-6.0431799e-15 -2.0315455e-05 -2.2660132e-14) triclinic box = (-2.6661321 -1.5392916 -2.2907514) to (2.6661321 1.5392916 2.2907514) with tilt (-6.0446957e-15 -2.0315455e-05 -2.2660132e-14) triclinic box = (-2.6661321 -1.5392916 -2.2907514) to (2.6661321 1.5392916 2.2907514) with tilt (-6.0446957e-15 -2.032055e-05 -2.2660132e-14) triclinic box = (-2.6661321 -1.5392916 -2.2907514) to (2.6661321 1.5392916 2.2907514) with tilt (-6.0446957e-15 -2.032055e-05 -2.2665816e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575892 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011774795 estimated relative force accuracy = 3.5459444e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.15219814 -3.2399509 11735.9 11735.926 27082.531 1.5046795e-10 0.054061214 -1.870244e-09 -74.715044 11582.432 11582.459 26728.38 1.4850032e-10 0.05335427 -1.8457873e-09 Loop time of 6.92e-07 on 1 procs for 0 steps with 10 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6668006 -1.5392916 -2.2907514) to (2.6668006 1.5392916 2.2907514) with tilt (-6.0446957e-15 -2.032055e-05 -2.2665816e-14) triclinic box = (-2.6668006 -1.5396776 -2.2907514) to (2.6668006 1.5396776 2.2907514) with tilt (-6.0446957e-15 -2.032055e-05 -2.2665816e-14) triclinic box = (-2.6668006 -1.5396776 -2.2913258) to (2.6668006 1.5396776 2.2913258) with tilt (-6.0446957e-15 -2.032055e-05 -2.2665816e-14) triclinic box = (-2.6668006 -1.5396776 -2.2913258) to (2.6668006 1.5396776 2.2913258) with tilt (-6.0462114e-15 -2.032055e-05 -2.2665816e-14) triclinic box = (-2.6668006 -1.5396776 -2.2913258) to (2.6668006 1.5396776 2.2913258) with tilt (-6.0462114e-15 -2.0325645e-05 -2.2665816e-14) triclinic box = (-2.6668006 -1.5396776 -2.2913258) to (2.6668006 1.5396776 2.2913258) with tilt (-6.0462114e-15 -2.0325645e-05 -2.2671499e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574672 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011781137 estimated relative force accuracy = 3.5478545e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.13918828 -3.240008 10727.357 10727.351 24883.245 -1.5120161e-10 0.063167252 -2.1847528e-09 -74.71636 10587.078 10587.072 24557.854 -1.4922438e-10 0.06234123 -2.1561833e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6674692 -1.5396776 -2.2913258) to (2.6674692 1.5396776 2.2913258) with tilt (-6.0462114e-15 -2.0325645e-05 -2.2671499e-14) triclinic box = (-2.6674692 -1.5400636 -2.2913258) to (2.6674692 1.5400636 2.2913258) with tilt (-6.0462114e-15 -2.0325645e-05 -2.2671499e-14) triclinic box = (-2.6674692 -1.5400636 -2.2919002) to (2.6674692 1.5400636 2.2919002) with tilt (-6.0462114e-15 -2.0325645e-05 -2.2671499e-14) triclinic box = (-2.6674692 -1.5400636 -2.2919002) to (2.6674692 1.5400636 2.2919002) with tilt (-6.0477271e-15 -2.0325645e-05 -2.2671499e-14) triclinic box = (-2.6674692 -1.5400636 -2.2919002) to (2.6674692 1.5400636 2.2919002) with tilt (-6.0477271e-15 -2.0330741e-05 -2.2671499e-14) triclinic box = (-2.6674692 -1.5400636 -2.2919002) to (2.6674692 1.5400636 2.2919002) with tilt (-6.0477271e-15 -2.0330741e-05 -2.2677183e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573452 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011787486 estimated relative force accuracy = 3.5497663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.12617889 -3.2400592 9724.3436 9724.3724 22689.795 1.2694303e-10 0.053951325 -1.7647254e-09 -74.717541 9597.1809 9597.2094 22393.087 1.2528303e-10 0.053245818 -1.7416485e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6681377 -1.5400636 -2.2919002) to (2.6681377 1.5400636 2.2919002) with tilt (-6.0477271e-15 -2.0330741e-05 -2.2677183e-14) triclinic box = (-2.6681377 -1.5404495 -2.2919002) to (2.6681377 1.5404495 2.2919002) with tilt (-6.0477271e-15 -2.0330741e-05 -2.2677183e-14) triclinic box = (-2.6681377 -1.5404495 -2.2924746) to (2.6681377 1.5404495 2.2924746) with tilt (-6.0477271e-15 -2.0330741e-05 -2.2677183e-14) triclinic box = (-2.6681377 -1.5404495 -2.2924746) to (2.6681377 1.5404495 2.2924746) with tilt (-6.0492428e-15 -2.0330741e-05 -2.2677183e-14) triclinic box = (-2.6681377 -1.5404495 -2.2924746) to (2.6681377 1.5404495 2.2924746) with tilt (-6.0492428e-15 -2.0335836e-05 -2.2677183e-14) triclinic box = (-2.6681377 -1.5404495 -2.2924746) to (2.6681377 1.5404495 2.2924746) with tilt (-6.0492428e-15 -2.0335836e-05 -2.2682866e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572232 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001179384 estimated relative force accuracy = 3.55168e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.11316914 -3.2401076 8725.755 8725.7174 20502.696 2.4380707e-10 0.041295416 -1.5506991e-09 -74.718658 8611.6506 8611.6135 20234.587 2.4061887e-10 0.040755407 -1.530421e-09 Loop time of 7.51e-07 on 1 procs for 0 steps with 10 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6688062 -1.5404495 -2.2924746) to (2.6688062 1.5404495 2.2924746) with tilt (-6.0492428e-15 -2.0335836e-05 -2.2682866e-14) triclinic box = (-2.6688062 -1.5408355 -2.2924746) to (2.6688062 1.5408355 2.2924746) with tilt (-6.0492428e-15 -2.0335836e-05 -2.2682866e-14) triclinic box = (-2.6688062 -1.5408355 -2.293049) to (2.6688062 1.5408355 2.293049) with tilt (-6.0492428e-15 -2.0335836e-05 -2.2682866e-14) triclinic box = (-2.6688062 -1.5408355 -2.293049) to (2.6688062 1.5408355 2.293049) with tilt (-6.0507585e-15 -2.0335836e-05 -2.2682866e-14) triclinic box = (-2.6688062 -1.5408355 -2.293049) to (2.6688062 1.5408355 2.293049) with tilt (-6.0507585e-15 -2.0340932e-05 -2.2682866e-14) triclinic box = (-2.6688062 -1.5408355 -2.293049) to (2.6688062 1.5408355 2.293049) with tilt (-6.0507585e-15 -2.0340932e-05 -2.268855e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571013 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011800201 estimated relative force accuracy = 3.5535954e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.10016008 -3.2401492 7733.4102 7733.4296 18322.245 3.9301287e-10 0.05261494 -1.5401899e-09 -74.719616 7632.2825 7632.3016 18082.65 3.8787355e-10 0.051926909 -1.5200492e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6694748 -1.5408355 -2.293049) to (2.6694748 1.5408355 2.293049) with tilt (-6.0507585e-15 -2.0340932e-05 -2.268855e-14) triclinic box = (-2.6694748 -1.5412215 -2.293049) to (2.6694748 1.5412215 2.293049) with tilt (-6.0507585e-15 -2.0340932e-05 -2.268855e-14) triclinic box = (-2.6694748 -1.5412215 -2.2936234) to (2.6694748 1.5412215 2.2936234) with tilt (-6.0507585e-15 -2.0340932e-05 -2.268855e-14) triclinic box = (-2.6694748 -1.5412215 -2.2936234) to (2.6694748 1.5412215 2.2936234) with tilt (-6.0522743e-15 -2.0340932e-05 -2.268855e-14) triclinic box = (-2.6694748 -1.5412215 -2.2936234) to (2.6694748 1.5412215 2.2936234) with tilt (-6.0522743e-15 -2.0346027e-05 -2.268855e-14) triclinic box = (-2.6694748 -1.5412215 -2.2936234) to (2.6694748 1.5412215 2.2936234) with tilt (-6.0522743e-15 -2.0346027e-05 -2.2694233e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569793 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011806567 estimated relative force accuracy = 3.5555127e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.087151473 -3.2401884 6744.9734 6744.9665 16147.426 4.9268256e-10 0.058169094 -1.5695515e-09 -74.720521 6656.7711 6656.7643 15936.271 4.8623989e-10 0.057408432 -1.5490269e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6701433 -1.5412215 -2.2936234) to (2.6701433 1.5412215 2.2936234) with tilt (-6.0522743e-15 -2.0346027e-05 -2.2694233e-14) triclinic box = (-2.6701433 -1.5416075 -2.2936234) to (2.6701433 1.5416075 2.2936234) with tilt (-6.0522743e-15 -2.0346027e-05 -2.2694233e-14) triclinic box = (-2.6701433 -1.5416075 -2.2941979) to (2.6701433 1.5416075 2.2941979) with tilt (-6.0522743e-15 -2.0346027e-05 -2.2694233e-14) triclinic box = (-2.6701433 -1.5416075 -2.2941979) to (2.6701433 1.5416075 2.2941979) with tilt (-6.05379e-15 -2.0346027e-05 -2.2694233e-14) triclinic box = (-2.6701433 -1.5416075 -2.2941979) to (2.6701433 1.5416075 2.2941979) with tilt (-6.05379e-15 -2.0351122e-05 -2.2694233e-14) triclinic box = (-2.6701433 -1.5416075 -2.2941979) to (2.6701433 1.5416075 2.2941979) with tilt (-6.05379e-15 -2.0351122e-05 -2.2699917e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568574 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001181294 estimated relative force accuracy = 3.5574317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.074144512 -3.240218 5763.3172 5763.3453 13979.707 5.7091215e-10 0.051765018 -1.2886515e-09 -74.721202 5687.9518 5687.9795 13796.898 5.6344648e-10 0.051088101 -1.2718001e-09 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6708118 -1.5416075 -2.2941979) to (2.6708118 1.5416075 2.2941979) with tilt (-6.05379e-15 -2.0351122e-05 -2.2699917e-14) triclinic box = (-2.6708118 -1.5419935 -2.2941979) to (2.6708118 1.5419935 2.2941979) with tilt (-6.05379e-15 -2.0351122e-05 -2.2699917e-14) triclinic box = (-2.6708118 -1.5419935 -2.2947723) to (2.6708118 1.5419935 2.2947723) with tilt (-6.05379e-15 -2.0351122e-05 -2.2699917e-14) triclinic box = (-2.6708118 -1.5419935 -2.2947723) to (2.6708118 1.5419935 2.2947723) with tilt (-6.0553057e-15 -2.0351122e-05 -2.2699917e-14) triclinic box = (-2.6708118 -1.5419935 -2.2947723) to (2.6708118 1.5419935 2.2947723) with tilt (-6.0553057e-15 -2.0356218e-05 -2.2699917e-14) triclinic box = (-2.6708118 -1.5419935 -2.2947723) to (2.6708118 1.5419935 2.2947723) with tilt (-6.0553057e-15 -2.0356218e-05 -2.27056e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567355 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011819318 estimated relative force accuracy = 3.5593526e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.061137035 -3.2402466 4786.1596 4786.183 11817.71 4.9860176e-10 0.045315457 -1.2696114e-09 -74.721862 4723.5723 4723.5953 11663.173 4.9208168e-10 0.044722879 -1.253009e-09 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6714804 -1.5419935 -2.2947723) to (2.6714804 1.5419935 2.2947723) with tilt (-6.0553057e-15 -2.0356218e-05 -2.27056e-14) triclinic box = (-2.6714804 -1.5423794 -2.2947723) to (2.6714804 1.5423794 2.2947723) with tilt (-6.0553057e-15 -2.0356218e-05 -2.27056e-14) triclinic box = (-2.6714804 -1.5423794 -2.2953467) to (2.6714804 1.5423794 2.2953467) with tilt (-6.0553057e-15 -2.0356218e-05 -2.27056e-14) triclinic box = (-2.6714804 -1.5423794 -2.2953467) to (2.6714804 1.5423794 2.2953467) with tilt (-6.0568214e-15 -2.0356218e-05 -2.27056e-14) triclinic box = (-2.6714804 -1.5423794 -2.2953467) to (2.6714804 1.5423794 2.2953467) with tilt (-6.0568214e-15 -2.0361313e-05 -2.27056e-14) triclinic box = (-2.6714804 -1.5423794 -2.2953467) to (2.6714804 1.5423794 2.2953467) with tilt (-6.0568214e-15 -2.0361313e-05 -2.2711284e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30566136 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011825703 estimated relative force accuracy = 3.5612752e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.048129469 -3.2402722 3813.1439 3813.1145 9661.2286 5.1272366e-10 0.048613973 -7.5550164e-10 -74.722452 3763.2805 3763.2514 9534.8913 5.0601891e-10 0.047978261 -7.4562215e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6721489 -1.5423794 -2.2953467) to (2.6721489 1.5423794 2.2953467) with tilt (-6.0568214e-15 -2.0361313e-05 -2.2711284e-14) triclinic box = (-2.6721489 -1.5427654 -2.2953467) to (2.6721489 1.5427654 2.2953467) with tilt (-6.0568214e-15 -2.0361313e-05 -2.2711284e-14) triclinic box = (-2.6721489 -1.5427654 -2.2959211) to (2.6721489 1.5427654 2.2959211) with tilt (-6.0568214e-15 -2.0361313e-05 -2.2711284e-14) triclinic box = (-2.6721489 -1.5427654 -2.2959211) to (2.6721489 1.5427654 2.2959211) with tilt (-6.0583371e-15 -2.0361313e-05 -2.2711284e-14) triclinic box = (-2.6721489 -1.5427654 -2.2959211) to (2.6721489 1.5427654 2.2959211) with tilt (-6.0583371e-15 -2.0366409e-05 -2.2711284e-14) triclinic box = (-2.6721489 -1.5427654 -2.2959211) to (2.6721489 1.5427654 2.2959211) with tilt (-6.0583371e-15 -2.0366409e-05 -2.2716967e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30564917 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011832093 estimated relative force accuracy = 3.5631996e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.035122187 -3.2402861 2846.4829 2846.5008 7511.1295 8.475547e-10 0.042471201 -6.8921228e-10 -74.722774 2809.2602 2809.2779 7412.9084 8.3647145e-10 0.041915816 -6.8019963e-10 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6728175 -1.5427654 -2.2959211) to (2.6728175 1.5427654 2.2959211) with tilt (-6.0583371e-15 -2.0366409e-05 -2.2716967e-14) triclinic box = (-2.6728175 -1.5431514 -2.2959211) to (2.6728175 1.5431514 2.2959211) with tilt (-6.0583371e-15 -2.0366409e-05 -2.2716967e-14) triclinic box = (-2.6728175 -1.5431514 -2.2964955) to (2.6728175 1.5431514 2.2964955) with tilt (-6.0583371e-15 -2.0366409e-05 -2.2716967e-14) triclinic box = (-2.6728175 -1.5431514 -2.2964955) to (2.6728175 1.5431514 2.2964955) with tilt (-6.0598529e-15 -2.0366409e-05 -2.2716967e-14) triclinic box = (-2.6728175 -1.5431514 -2.2964955) to (2.6728175 1.5431514 2.2964955) with tilt (-6.0598529e-15 -2.0371504e-05 -2.2716967e-14) triclinic box = (-2.6728175 -1.5431514 -2.2964955) to (2.6728175 1.5431514 2.2964955) with tilt (-6.0598529e-15 -2.0371504e-05 -2.2722651e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30132012 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016037269 estimated relative force accuracy = 4.8295759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 679 0.022117228 -3.2403017 1883.4493 1883.471 5366.0054 1.0030705e-09 0.042945779 -7.5536878e-10 -74.723134 1858.8199 1858.8414 5295.8356 9.8995358e-10 0.042384188 -7.4549102e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.673486 -1.5431514 -2.2964955) to (2.673486 1.5431514 2.2964955) with tilt (-6.0598529e-15 -2.0371504e-05 -2.2722651e-14) triclinic box = (-2.673486 -1.5435374 -2.2964955) to (2.673486 1.5435374 2.2964955) with tilt (-6.0598529e-15 -2.0371504e-05 -2.2722651e-14) triclinic box = (-2.673486 -1.5435374 -2.2970699) to (2.673486 1.5435374 2.2970699) with tilt (-6.0598529e-15 -2.0371504e-05 -2.2722651e-14) triclinic box = (-2.673486 -1.5435374 -2.2970699) to (2.673486 1.5435374 2.2970699) with tilt (-6.0613686e-15 -2.0371504e-05 -2.2722651e-14) triclinic box = (-2.673486 -1.5435374 -2.2970699) to (2.673486 1.5435374 2.2970699) with tilt (-6.0613686e-15 -2.03766e-05 -2.2722651e-14) triclinic box = (-2.673486 -1.5435374 -2.2970699) to (2.673486 1.5435374 2.2970699) with tilt (-6.0613686e-15 -2.03766e-05 -2.2728334e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056248 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011844891 estimated relative force accuracy = 3.5670539e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.00910944 -3.2403108 927.14592 927.15147 3229.346 8.0288419e-10 0.047106589 -4.4453064e-10 -74.723342 915.02188 915.02736 3187.1167 7.9238509e-10 0.046490588 -4.3871763e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6741545 -1.5435374 -2.2970699) to (2.6741545 1.5435374 2.2970699) with tilt (-6.0613686e-15 -2.03766e-05 -2.2728334e-14) triclinic box = (-2.6741545 -1.5439234 -2.2970699) to (2.6741545 1.5439234 2.2970699) with tilt (-6.0613686e-15 -2.03766e-05 -2.2728334e-14) triclinic box = (-2.6741545 -1.5439234 -2.2976443) to (2.6741545 1.5439234 2.2976443) with tilt (-6.0613686e-15 -2.03766e-05 -2.2728334e-14) triclinic box = (-2.6741545 -1.5439234 -2.2976443) to (2.6741545 1.5439234 2.2976443) with tilt (-6.0628843e-15 -2.03766e-05 -2.2728334e-14) triclinic box = (-2.6741545 -1.5439234 -2.2976443) to (2.6741545 1.5439234 2.2976443) with tilt (-6.0628843e-15 -2.0381695e-05 -2.2728334e-14) triclinic box = (-2.6741545 -1.5439234 -2.2976443) to (2.6741545 1.5439234 2.2976443) with tilt (-6.0628843e-15 -2.0381695e-05 -2.2734018e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30561262 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.000118513 estimated relative force accuracy = 3.5689837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.0038978291 -3.2402986 -19.069371 -19.076763 1101.7798 9.9730248e-10 0.053798364 -6.9642494e-11 -74.723061 -18.820006 -18.827302 1087.3722 9.8426102e-10 0.053094857 -6.8731798e-11 Loop time of 7.12e-07 on 1 procs for 0 steps with 10 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6748231 -1.5439234 -2.2976443) to (2.6748231 1.5439234 2.2976443) with tilt (-6.0628843e-15 -2.0381695e-05 -2.2734018e-14) triclinic box = (-2.6748231 -1.5443093 -2.2976443) to (2.6748231 1.5443093 2.2976443) with tilt (-6.0628843e-15 -2.0381695e-05 -2.2734018e-14) triclinic box = (-2.6748231 -1.5443093 -2.2982187) to (2.6748231 1.5443093 2.2982187) with tilt (-6.0628843e-15 -2.0381695e-05 -2.2734018e-14) triclinic box = (-2.6748231 -1.5443093 -2.2982187) to (2.6748231 1.5443093 2.2982187) with tilt (-6.0644e-15 -2.0381695e-05 -2.2734018e-14) triclinic box = (-2.6748231 -1.5443093 -2.2982187) to (2.6748231 1.5443093 2.2982187) with tilt (-6.0644e-15 -2.038679e-05 -2.2734018e-14) triclinic box = (-2.6748231 -1.5443093 -2.2982187) to (2.6748231 1.5443093 2.2982187) with tilt (-6.0644e-15 -2.038679e-05 -2.2739702e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30560044 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011857714 estimated relative force accuracy = 3.5709153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.016902641 -3.240295 -965.79808 -965.77702 -1024.1566 1.1039441e-09 0.045414307 -1.183982e-10 -74.722977 -953.1686 -953.14781 -1010.7639 1.0895081e-09 0.044820436 -1.1684993e-10 Loop time of 7.22e-07 on 1 procs for 0 steps with 10 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6754916 -1.5443093 -2.2982187) to (2.6754916 1.5443093 2.2982187) with tilt (-6.0644e-15 -2.038679e-05 -2.2739702e-14) triclinic box = (-2.6754916 -1.5446953 -2.2982187) to (2.6754916 1.5446953 2.2982187) with tilt (-6.0644e-15 -2.038679e-05 -2.2739702e-14) triclinic box = (-2.6754916 -1.5446953 -2.2987931) to (2.6754916 1.5446953 2.2987931) with tilt (-6.0644e-15 -2.038679e-05 -2.2739702e-14) triclinic box = (-2.6754916 -1.5446953 -2.2987931) to (2.6754916 1.5446953 2.2987931) with tilt (-6.0659158e-15 -2.038679e-05 -2.2739702e-14) triclinic box = (-2.6754916 -1.5446953 -2.2987931) to (2.6754916 1.5446953 2.2987931) with tilt (-6.0659158e-15 -2.0391886e-05 -2.2739702e-14) triclinic box = (-2.6754916 -1.5446953 -2.2987931) to (2.6754916 1.5446953 2.2987931) with tilt (-6.0659158e-15 -2.0391886e-05 -2.2745385e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30558826 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011864134 estimated relative force accuracy = 3.5728487e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.029908345 -3.2402929 -1908.4628 -1908.4701 -3144.2275 1.0375027e-09 0.031163287 -2.845289e-10 -74.722931 -1883.5063 -1883.5135 -3103.1113 1.0239356e-09 0.030755773 -2.8080819e-10 Loop time of 7.61e-07 on 1 procs for 0 steps with 10 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6761602 -1.5446953 -2.2987931) to (2.6761602 1.5446953 2.2987931) with tilt (-6.0659158e-15 -2.0391886e-05 -2.2745385e-14) triclinic box = (-2.6761602 -1.5450813 -2.2987931) to (2.6761602 1.5450813 2.2987931) with tilt (-6.0659158e-15 -2.0391886e-05 -2.2745385e-14) triclinic box = (-2.6761602 -1.5450813 -2.2993676) to (2.6761602 1.5450813 2.2993676) with tilt (-6.0659158e-15 -2.0391886e-05 -2.2745385e-14) triclinic box = (-2.6761602 -1.5450813 -2.2993676) to (2.6761602 1.5450813 2.2993676) with tilt (-6.0674315e-15 -2.0391886e-05 -2.2745385e-14) triclinic box = (-2.6761602 -1.5450813 -2.2993676) to (2.6761602 1.5450813 2.2993676) with tilt (-6.0674315e-15 -2.0396981e-05 -2.2745385e-14) triclinic box = (-2.6761602 -1.5450813 -2.2993676) to (2.6761602 1.5450813 2.2993676) with tilt (-6.0674315e-15 -2.0396981e-05 -2.2751069e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557608 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001187056 estimated relative force accuracy = 3.5747839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.042913686 -3.2402809 -2845.3258 -2845.3232 -5258.3569 1.0092773e-09 0.044113046 2.7513933e-10 -74.722654 -2808.1182 -2808.1157 -5189.5948 9.9607922e-10 0.043536191 2.7154141e-10 Loop time of 8.42e-07 on 1 procs for 0 steps with 10 atoms 118.8% 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 | | 8.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7386 Ave neighs/atom = 738.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6768287 -1.5450813 -2.2993676) to (2.6768287 1.5450813 2.2993676) with tilt (-6.0674315e-15 -2.0396981e-05 -2.2751069e-14) triclinic box = (-2.6768287 -1.5454673 -2.2993676) to (2.6768287 1.5454673 2.2993676) with tilt (-6.0674315e-15 -2.0396981e-05 -2.2751069e-14) triclinic box = (-2.6768287 -1.5454673 -2.299942) to (2.6768287 1.5454673 2.299942) with tilt (-6.0674315e-15 -2.0396981e-05 -2.2751069e-14) triclinic box = (-2.6768287 -1.5454673 -2.299942) to (2.6768287 1.5454673 2.299942) with tilt (-6.0689472e-15 -2.0396981e-05 -2.2751069e-14) triclinic box = (-2.6768287 -1.5454673 -2.299942) to (2.6768287 1.5454673 2.299942) with tilt (-6.0689472e-15 -2.0402077e-05 -2.2751069e-14) triclinic box = (-2.6768287 -1.5454673 -2.299942) to (2.6768287 1.5454673 2.299942) with tilt (-6.0689472e-15 -2.0402077e-05 -2.2756752e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556391 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011876992 estimated relative force accuracy = 3.5767209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.055917171 -3.2402641 -3777.6259 -3777.6526 -7367.1193 1.3004036e-09 0.050938423 7.9445688e-11 -74.722266 -3728.2269 -3728.2532 -7270.7814 1.2833986e-09 0.050272315 7.8406798e-11 Loop time of 7.71e-07 on 1 procs for 0 steps with 10 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6774972 -1.5454673 -2.299942) to (2.6774972 1.5454673 2.299942) with tilt (-6.0689472e-15 -2.0402077e-05 -2.2756752e-14) triclinic box = (-2.6774972 -1.5458533 -2.299942) to (2.6774972 1.5458533 2.299942) with tilt (-6.0689472e-15 -2.0402077e-05 -2.2756752e-14) triclinic box = (-2.6774972 -1.5458533 -2.3005164) to (2.6774972 1.5458533 2.3005164) with tilt (-6.0689472e-15 -2.0402077e-05 -2.2756752e-14) triclinic box = (-2.6774972 -1.5458533 -2.3005164) to (2.6774972 1.5458533 2.3005164) with tilt (-6.0704629e-15 -2.0402077e-05 -2.2756752e-14) triclinic box = (-2.6774972 -1.5458533 -2.3005164) to (2.6774972 1.5458533 2.3005164) with tilt (-6.0704629e-15 -2.0407172e-05 -2.2756752e-14) triclinic box = (-2.6774972 -1.5458533 -2.3005164) to (2.6774972 1.5458533 2.3005164) with tilt (-6.0704629e-15 -2.0407172e-05 -2.2762436e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30124258 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016102182 estimated relative force accuracy = 4.8491244e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 679 0.068920484 -3.240245 -4706.1979 -4706.1815 -9470.1013 9.2025913e-10 0.027505341 -1.260382e-10 -74.721825 -4644.6562 -4644.64 -9346.2633 9.0822515e-10 0.027145661 -1.2439003e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6781658 -1.5458533 -2.3005164) to (2.6781658 1.5458533 2.3005164) with tilt (-6.0704629e-15 -2.0407172e-05 -2.2762436e-14) triclinic box = (-2.6781658 -1.5462393 -2.3005164) to (2.6781658 1.5462393 2.3005164) with tilt (-6.0704629e-15 -2.0407172e-05 -2.2762436e-14) triclinic box = (-2.6781658 -1.5462393 -2.3010908) to (2.6781658 1.5462393 2.3010908) with tilt (-6.0704629e-15 -2.0407172e-05 -2.2762436e-14) triclinic box = (-2.6781658 -1.5462393 -2.3010908) to (2.6781658 1.5462393 2.3010908) with tilt (-6.0719786e-15 -2.0407172e-05 -2.2762436e-14) triclinic box = (-2.6781658 -1.5462393 -2.3010908) to (2.6781658 1.5462393 2.3010908) with tilt (-6.0719786e-15 -2.0412268e-05 -2.2762436e-14) triclinic box = (-2.6781658 -1.5462393 -2.3010908) to (2.6781658 1.5462393 2.3010908) with tilt (-6.0719786e-15 -2.0412268e-05 -2.2768119e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30553956 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011889874 estimated relative force accuracy = 3.5806002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.081925613 -3.2402225 -5627.886 -5627.8837 -11565.96 9.1437737e-10 0.03518252 -1.5489124e-10 -74.721307 -5554.2917 -5554.2893 -11414.715 9.024203e-10 0.034722448 -1.5286577e-10 Loop time of 7.91e-07 on 1 procs for 0 steps with 10 atoms 126.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6788343 -1.5462393 -2.3010908) to (2.6788343 1.5462393 2.3010908) with tilt (-6.0719786e-15 -2.0412268e-05 -2.2768119e-14) triclinic box = (-2.6788343 -1.5466252 -2.3010908) to (2.6788343 1.5466252 2.3010908) with tilt (-6.0719786e-15 -2.0412268e-05 -2.2768119e-14) triclinic box = (-2.6788343 -1.5466252 -2.3016652) to (2.6788343 1.5466252 2.3016652) with tilt (-6.0719786e-15 -2.0412268e-05 -2.2768119e-14) triclinic box = (-2.6788343 -1.5466252 -2.3016652) to (2.6788343 1.5466252 2.3016652) with tilt (-6.0734944e-15 -2.0412268e-05 -2.2768119e-14) triclinic box = (-2.6788343 -1.5466252 -2.3016652) to (2.6788343 1.5466252 2.3016652) with tilt (-6.0734944e-15 -2.0417363e-05 -2.2768119e-14) triclinic box = (-2.6788343 -1.5466252 -2.3016652) to (2.6788343 1.5466252 2.3016652) with tilt (-6.0734944e-15 -2.0417363e-05 -2.2773803e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30552739 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011896324 estimated relative force accuracy = 3.5825426e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.094928848 -3.2401906 -6544.9419 -6544.9372 -13657.078 1.0722015e-09 0.03880978 8.4872765e-11 -74.72057 -6459.3555 -6459.3508 -13478.488 1.0581806e-09 0.038302275 8.3762907e-11 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6795028 -1.5466252 -2.3016652) to (2.6795028 1.5466252 2.3016652) with tilt (-6.0734944e-15 -2.0417363e-05 -2.2773803e-14) triclinic box = (-2.6795028 -1.5470112 -2.3016652) to (2.6795028 1.5470112 2.3016652) with tilt (-6.0734944e-15 -2.0417363e-05 -2.2773803e-14) triclinic box = (-2.6795028 -1.5470112 -2.3022396) to (2.6795028 1.5470112 2.3022396) with tilt (-6.0734944e-15 -2.0417363e-05 -2.2773803e-14) triclinic box = (-2.6795028 -1.5470112 -2.3022396) to (2.6795028 1.5470112 2.3022396) with tilt (-6.0750101e-15 -2.0417363e-05 -2.2773803e-14) triclinic box = (-2.6795028 -1.5470112 -2.3022396) to (2.6795028 1.5470112 2.3022396) with tilt (-6.0750101e-15 -2.0422458e-05 -2.2773803e-14) triclinic box = (-2.6795028 -1.5470112 -2.3022396) to (2.6795028 1.5470112 2.3022396) with tilt (-6.0750101e-15 -2.0422458e-05 -2.2779486e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30551522 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001190278 estimated relative force accuracy = 3.5844867e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.10793142 -3.2401544 -7457.7741 -7457.831 -15742.002 1.30655e-09 0.044544443 5.4980734e-10 -74.719736 -7360.2508 -7360.3069 -15536.148 1.2894646e-09 0.043961947 5.4261765e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6801714 -1.5470112 -2.3022396) to (2.6801714 1.5470112 2.3022396) with tilt (-6.0750101e-15 -2.0422458e-05 -2.2779486e-14) triclinic box = (-2.6801714 -1.5473972 -2.3022396) to (2.6801714 1.5473972 2.3022396) with tilt (-6.0750101e-15 -2.0422458e-05 -2.2779486e-14) triclinic box = (-2.6801714 -1.5473972 -2.302814) to (2.6801714 1.5473972 2.302814) with tilt (-6.0750101e-15 -2.0422458e-05 -2.2779486e-14) triclinic box = (-2.6801714 -1.5473972 -2.302814) to (2.6801714 1.5473972 2.302814) with tilt (-6.0765258e-15 -2.0422458e-05 -2.2779486e-14) triclinic box = (-2.6801714 -1.5473972 -2.302814) to (2.6801714 1.5473972 2.302814) with tilt (-6.0765258e-15 -2.0427554e-05 -2.2779486e-14) triclinic box = (-2.6801714 -1.5473972 -2.302814) to (2.6801714 1.5473972 2.302814) with tilt (-6.0765258e-15 -2.0427554e-05 -2.278517e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30550306 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011909241 estimated relative force accuracy = 3.5864326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.12093375 -3.2401195 -8366.3455 -8366.3307 -17821.099 1.2428922e-09 0.029368061 3.437701e-10 -74.71893 -8256.941 -8256.9265 -17588.057 1.2266392e-09 0.028984022 3.3927471e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6808399 -1.5473972 -2.302814) to (2.6808399 1.5473972 2.302814) with tilt (-6.0765258e-15 -2.0427554e-05 -2.278517e-14) triclinic box = (-2.6808399 -1.5477832 -2.302814) to (2.6808399 1.5477832 2.302814) with tilt (-6.0765258e-15 -2.0427554e-05 -2.278517e-14) triclinic box = (-2.6808399 -1.5477832 -2.3033884) to (2.6808399 1.5477832 2.3033884) with tilt (-6.0765258e-15 -2.0427554e-05 -2.278517e-14) triclinic box = (-2.6808399 -1.5477832 -2.3033884) to (2.6808399 1.5477832 2.3033884) with tilt (-6.0780415e-15 -2.0427554e-05 -2.278517e-14) triclinic box = (-2.6808399 -1.5477832 -2.3033884) to (2.6808399 1.5477832 2.3033884) with tilt (-6.0780415e-15 -2.0432649e-05 -2.278517e-14) triclinic box = (-2.6808399 -1.5477832 -2.3033884) to (2.6808399 1.5477832 2.3033884) with tilt (-6.0780415e-15 -2.0432649e-05 -2.2790853e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30118718 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016148774 estimated relative force accuracy = 4.8631553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 679 0.13393627 -3.2400759 -9270.3273 -9270.3387 -19895.485 9.6602535e-10 0.033803093 2.3607591e-10 -74.717925 -9149.1017 -9149.1129 -19635.317 9.5339289e-10 0.033361059 2.3298881e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6815085 -1.5477832 -2.3033884) to (2.6815085 1.5477832 2.3033884) with tilt (-6.0780415e-15 -2.0432649e-05 -2.2790853e-14) triclinic box = (-2.6815085 -1.5481692 -2.3033884) to (2.6815085 1.5481692 2.3033884) with tilt (-6.0780415e-15 -2.0432649e-05 -2.2790853e-14) triclinic box = (-2.6815085 -1.5481692 -2.3039628) to (2.6815085 1.5481692 2.3039628) with tilt (-6.0780415e-15 -2.0432649e-05 -2.2790853e-14) triclinic box = (-2.6815085 -1.5481692 -2.3039628) to (2.6815085 1.5481692 2.3039628) with tilt (-6.0795572e-15 -2.0432649e-05 -2.2790853e-14) triclinic box = (-2.6815085 -1.5481692 -2.3039628) to (2.6815085 1.5481692 2.3039628) with tilt (-6.0795572e-15 -2.0437745e-05 -2.2790853e-14) triclinic box = (-2.6815085 -1.5481692 -2.3039628) to (2.6815085 1.5481692 2.3039628) with tilt (-6.0795572e-15 -2.0437745e-05 -2.2796537e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30547873 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011922182 estimated relative force accuracy = 3.5903298e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.14693854 -3.2400259 -10167.575 -10167.569 -21962.583 1.1014717e-09 0.030087698 5.1734605e-10 -74.716772 -10034.616 -10034.611 -21675.384 1.087068e-09 0.029694249 5.1058086e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.682177 -1.5481692 -2.3039628) to (2.682177 1.5481692 2.3039628) with tilt (-6.0795572e-15 -2.0437745e-05 -2.2796537e-14) triclinic box = (-2.682177 -1.5485551 -2.3039628) to (2.682177 1.5485551 2.3039628) with tilt (-6.0795572e-15 -2.0437745e-05 -2.2796537e-14) triclinic box = (-2.682177 -1.5485551 -2.3045373) to (2.682177 1.5485551 2.3045373) with tilt (-6.0795572e-15 -2.0437745e-05 -2.2796537e-14) triclinic box = (-2.682177 -1.5485551 -2.3045373) to (2.682177 1.5485551 2.3045373) with tilt (-6.081073e-15 -2.0437745e-05 -2.2796537e-14) triclinic box = (-2.682177 -1.5485551 -2.3045373) to (2.682177 1.5485551 2.3045373) with tilt (-6.081073e-15 -2.044284e-05 -2.2796537e-14) triclinic box = (-2.682177 -1.5485551 -2.3045373) to (2.682177 1.5485551 2.3045373) with tilt (-6.081073e-15 -2.044284e-05 -2.280222e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30546656 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011928662 estimated relative force accuracy = 3.5922811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.15993915 -3.2399745 -11061.727 -11061.73 -24024.553 1.4477236e-09 0.028899993 2.3780002e-10 -74.715587 -10917.076 -10917.079 -23710.391 1.4287921e-09 0.028522076 2.3469037e-10 Loop time of 8.01e-07 on 1 procs for 0 steps with 10 atoms 249.7% 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 | | 8.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6828455 -1.5485551 -2.3045373) to (2.6828455 1.5485551 2.3045373) with tilt (-6.081073e-15 -2.044284e-05 -2.280222e-14) triclinic box = (-2.6828455 -1.5489411 -2.3045373) to (2.6828455 1.5489411 2.3045373) with tilt (-6.081073e-15 -2.044284e-05 -2.280222e-14) triclinic box = (-2.6828455 -1.5489411 -2.3051117) to (2.6828455 1.5489411 2.3051117) with tilt (-6.081073e-15 -2.044284e-05 -2.280222e-14) triclinic box = (-2.6828455 -1.5489411 -2.3051117) to (2.6828455 1.5489411 2.3051117) with tilt (-6.0825887e-15 -2.044284e-05 -2.280222e-14) triclinic box = (-2.6828455 -1.5489411 -2.3051117) to (2.6828455 1.5489411 2.3051117) with tilt (-6.0825887e-15 -2.0447936e-05 -2.280222e-14) triclinic box = (-2.6828455 -1.5489411 -2.3051117) to (2.6828455 1.5489411 2.3051117) with tilt (-6.0825887e-15 -2.0447936e-05 -2.2807904e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3054544 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011935147 estimated relative force accuracy = 3.5942342e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.17294156 -3.2399173 -11950.509 -11950.519 -26080.666 1.2189675e-09 0.039925353 4.2806349e-10 -74.714267 -11794.235 -11794.246 -25739.616 1.2030274e-09 0.039403259 4.2246582e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6835141 -1.5489411 -2.3051117) to (2.6835141 1.5489411 2.3051117) with tilt (-6.0825887e-15 -2.0447936e-05 -2.2807904e-14) triclinic box = (-2.6835141 -1.5493271 -2.3051117) to (2.6835141 1.5493271 2.3051117) with tilt (-6.0825887e-15 -2.0447936e-05 -2.2807904e-14) triclinic box = (-2.6835141 -1.5493271 -2.3056861) to (2.6835141 1.5493271 2.3056861) with tilt (-6.0825887e-15 -2.0447936e-05 -2.2807904e-14) triclinic box = (-2.6835141 -1.5493271 -2.3056861) to (2.6835141 1.5493271 2.3056861) with tilt (-6.0841044e-15 -2.0447936e-05 -2.2807904e-14) triclinic box = (-2.6835141 -1.5493271 -2.3056861) to (2.6835141 1.5493271 2.3056861) with tilt (-6.0841044e-15 -2.0453031e-05 -2.2807904e-14) triclinic box = (-2.6835141 -1.5493271 -2.3056861) to (2.6835141 1.5493271 2.3056861) with tilt (-6.0841044e-15 -2.0453031e-05 -2.2813587e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30114287 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016186182 estimated relative force accuracy = 4.8744206e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 679 0.18594172 -3.2398554 -12835.842 -12835.865 -28132.132 1.4422353e-09 0.04660233 6.7816061e-10 -74.712841 -12667.991 -12668.014 -27764.255 1.4233756e-09 0.045992924 6.6929249e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6841826 -1.5493271 -2.3056861) to (2.6841826 1.5493271 2.3056861) with tilt (-6.0841044e-15 -2.0453031e-05 -2.2813587e-14) triclinic box = (-2.6841826 -1.5497131 -2.3056861) to (2.6841826 1.5497131 2.3056861) with tilt (-6.0841044e-15 -2.0453031e-05 -2.2813587e-14) triclinic box = (-2.6841826 -1.5497131 -2.3062605) to (2.6841826 1.5497131 2.3062605) with tilt (-6.0841044e-15 -2.0453031e-05 -2.2813587e-14) triclinic box = (-2.6841826 -1.5497131 -2.3062605) to (2.6841826 1.5497131 2.3062605) with tilt (-6.0856201e-15 -2.0453031e-05 -2.2813587e-14) triclinic box = (-2.6841826 -1.5497131 -2.3062605) to (2.6841826 1.5497131 2.3062605) with tilt (-6.0856201e-15 -2.0458126e-05 -2.2813587e-14) triclinic box = (-2.6841826 -1.5497131 -2.3062605) to (2.6841826 1.5497131 2.3062605) with tilt (-6.0856201e-15 -2.0458126e-05 -2.2819271e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30113179 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016195553 estimated relative force accuracy = 4.8772426e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 679 0.19894182 -3.2397884 -13715.908 -13715.918 -30177.342 1.22437e-09 0.0343747 1.0296977e-09 -74.711296 -13536.549 -13536.558 -29782.721 1.2083592e-09 0.033925192 1.0162326e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 10 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6848512 -1.5497131 -2.3062605) to (2.6848512 1.5497131 2.3062605) with tilt (-6.0856201e-15 -2.0458126e-05 -2.2819271e-14) triclinic box = (-2.6848512 -1.5500991 -2.3062605) to (2.6848512 1.5500991 2.3062605) with tilt (-6.0856201e-15 -2.0458126e-05 -2.2819271e-14) triclinic box = (-2.6848512 -1.5500991 -2.3068349) to (2.6848512 1.5500991 2.3068349) with tilt (-6.0856201e-15 -2.0458126e-05 -2.2819271e-14) triclinic box = (-2.6848512 -1.5500991 -2.3068349) to (2.6848512 1.5500991 2.3068349) with tilt (-6.0871358e-15 -2.0458126e-05 -2.2819271e-14) triclinic box = (-2.6848512 -1.5500991 -2.3068349) to (2.6848512 1.5500991 2.3068349) with tilt (-6.0871358e-15 -2.0463222e-05 -2.2819271e-14) triclinic box = (-2.6848512 -1.5500991 -2.3068349) to (2.6848512 1.5500991 2.3068349) with tilt (-6.0871358e-15 -2.0463222e-05 -2.2824954e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30541793 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011954639 estimated relative force accuracy = 3.6001041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.21194268 -3.239718 -14589.66 -14589.679 -32216.028 1.2429634e-09 0.031920545 9.269845e-10 -74.709672 -14398.875 -14398.894 -31794.748 1.2267095e-09 0.031503128 9.1486257e-10 Loop time of 6.81e-07 on 1 procs for 0 steps with 10 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6855197 -1.5500991 -2.3068349) to (2.6855197 1.5500991 2.3068349) with tilt (-6.0871358e-15 -2.0463222e-05 -2.2824954e-14) triclinic box = (-2.6855197 -1.550485 -2.3068349) to (2.6855197 1.550485 2.3068349) with tilt (-6.0871358e-15 -2.0463222e-05 -2.2824954e-14) triclinic box = (-2.6855197 -1.550485 -2.3074093) to (2.6855197 1.550485 2.3074093) with tilt (-6.0871358e-15 -2.0463222e-05 -2.2824954e-14) triclinic box = (-2.6855197 -1.550485 -2.3074093) to (2.6855197 1.550485 2.3074093) with tilt (-6.0886516e-15 -2.0463222e-05 -2.2824954e-14) triclinic box = (-2.6855197 -1.550485 -2.3074093) to (2.6855197 1.550485 2.3074093) with tilt (-6.0886516e-15 -2.0468317e-05 -2.2824954e-14) triclinic box = (-2.6855197 -1.550485 -2.3074093) to (2.6855197 1.550485 2.3074093) with tilt (-6.0886516e-15 -2.0468317e-05 -2.2830638e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30540578 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011961148 estimated relative force accuracy = 3.6020643e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.22494258 -3.2396423 -15459.957 -15459.978 -34249.461 1.2109311e-09 0.039221494 8.2017429e-10 -74.707926 -15257.792 -15257.812 -33801.59 1.1950961e-09 0.038708605 8.0944909e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6861882 -1.550485 -2.3074093) to (2.6861882 1.550485 2.3074093) with tilt (-6.0886516e-15 -2.0468317e-05 -2.2830638e-14) triclinic box = (-2.6861882 -1.550871 -2.3074093) to (2.6861882 1.550871 2.3074093) with tilt (-6.0886516e-15 -2.0468317e-05 -2.2830638e-14) triclinic box = (-2.6861882 -1.550871 -2.3079837) to (2.6861882 1.550871 2.3079837) with tilt (-6.0886516e-15 -2.0468317e-05 -2.2830638e-14) triclinic box = (-2.6861882 -1.550871 -2.3079837) to (2.6861882 1.550871 2.3079837) with tilt (-6.0901673e-15 -2.0468317e-05 -2.2830638e-14) triclinic box = (-2.6861882 -1.550871 -2.3079837) to (2.6861882 1.550871 2.3079837) with tilt (-6.0901673e-15 -2.0473413e-05 -2.2830638e-14) triclinic box = (-2.6861882 -1.550871 -2.3079837) to (2.6861882 1.550871 2.3079837) with tilt (-6.0901673e-15 -2.0473413e-05 -2.2836321e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30539363 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011967663 estimated relative force accuracy = 3.6040263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.23794211 -3.2395618 -16325.659 -16325.7 -36278.175 1.2661444e-09 0.029575616 8.2132232e-10 -74.706072 -16112.173 -16112.213 -35803.775 1.2495873e-09 0.029188863 8.1058211e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6868568 -1.550871 -2.3079837) to (2.6868568 1.550871 2.3079837) with tilt (-6.0901673e-15 -2.0473413e-05 -2.2836321e-14) triclinic box = (-2.6868568 -1.551257 -2.3079837) to (2.6868568 1.551257 2.3079837) with tilt (-6.0901673e-15 -2.0473413e-05 -2.2836321e-14) triclinic box = (-2.6868568 -1.551257 -2.3085581) to (2.6868568 1.551257 2.3085581) with tilt (-6.0901673e-15 -2.0473413e-05 -2.2836321e-14) triclinic box = (-2.6868568 -1.551257 -2.3085581) to (2.6868568 1.551257 2.3085581) with tilt (-6.091683e-15 -2.0473413e-05 -2.2836321e-14) triclinic box = (-2.6868568 -1.551257 -2.3085581) to (2.6868568 1.551257 2.3085581) with tilt (-6.091683e-15 -2.0478508e-05 -2.2836321e-14) triclinic box = (-2.6868568 -1.551257 -2.3085581) to (2.6868568 1.551257 2.3085581) with tilt (-6.091683e-15 -2.0478508e-05 -2.2842005e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30538148 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011974184 estimated relative force accuracy = 3.6059901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.25094108 -3.2394632 -17179.344 -17179.37 -38299.894 1.2347707e-09 0.016271058 9.421389e-10 -74.703797 -16954.694 -16954.72 -37799.056 1.2186239e-09 0.016058286 9.298188e-10 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6875253 -1.551257 -2.3085581) to (2.6875253 1.551257 2.3085581) with tilt (-6.091683e-15 -2.0478508e-05 -2.2842005e-14) triclinic box = (-2.6875253 -1.551643 -2.3085581) to (2.6875253 1.551643 2.3085581) with tilt (-6.091683e-15 -2.0478508e-05 -2.2842005e-14) triclinic box = (-2.6875253 -1.551643 -2.3091325) to (2.6875253 1.551643 2.3091325) with tilt (-6.091683e-15 -2.0478508e-05 -2.2842005e-14) triclinic box = (-2.6875253 -1.551643 -2.3091325) to (2.6875253 1.551643 2.3091325) with tilt (-6.0931987e-15 -2.0478508e-05 -2.2842005e-14) triclinic box = (-2.6875253 -1.551643 -2.3091325) to (2.6875253 1.551643 2.3091325) with tilt (-6.0931987e-15 -2.0483603e-05 -2.2842005e-14) triclinic box = (-2.6875253 -1.551643 -2.3091325) to (2.6875253 1.551643 2.3091325) with tilt (-6.0931987e-15 -2.0483603e-05 -2.2847688e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30536933 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011980711 estimated relative force accuracy = 3.6079556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 679 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 679 0.26393993 -3.2393741 -18035.8 -18035.799 -40316.653 8.5576251e-10 0.032865254 5.6956486e-10 -74.701742 -17799.951 -17799.949 -39789.443 8.4457193e-10 0.032435483 5.6211681e-10 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 349.90828291072102729 found at scale 1 at step number 0 Changing box ... triclinic box = (-2.6741545 -1.551643 -2.3091325) to (2.6741545 1.551643 2.3091325) with tilt (-6.0931987e-15 -2.0483603e-05 -2.2847688e-14) triclinic box = (-2.6741545 -1.5439234 -2.3091325) to (2.6741545 1.5439234 2.3091325) with tilt (-6.0931987e-15 -2.0483603e-05 -2.2847688e-14) triclinic box = (-2.6741545 -1.5439234 -2.2976443) to (2.6741545 1.5439234 2.2976443) with tilt (-6.0931987e-15 -2.0483603e-05 -2.2847688e-14) triclinic box = (-2.6741545 -1.5439234 -2.2976443) to (2.6741545 1.5439234 2.2976443) with tilt (-6.0628843e-15 -2.0483603e-05 -2.2847688e-14) triclinic box = (-2.6741545 -1.5439234 -2.2976443) to (2.6741545 1.5439234 2.2976443) with tilt (-6.0628843e-15 -2.0381695e-05 -2.2847688e-14) triclinic box = (-2.6741545 -1.5439234 -2.2976443) to (2.6741545 1.5439234 2.2976443) with tilt (-6.0628843e-15 -2.0381695e-05 -2.2734018e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30561262 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.000118513 estimated relative force accuracy = 3.5689837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 679 Per MPI rank memory allocation (min/avg/max) = 8.062 | 8.062 | 8.062 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 679 0 -3.2402986 -19.069371 -19.076763 1101.7798 1.6518017e-09 0.053798382 9.9236874e-10 -74.723061 -18.820006 -18.827302 1087.3722 1.6302015e-09 0.053094875 9.793918e-10 685 0 -3.2403001 0.0086919225 0.038651384 0.50226971 9.471164e-11 0.001931796 1.7423695e-10 -74.723096 0.0085782606 0.03814595 0.49570166 9.3473121e-11 0.0019065345 1.719585e-10 Loop time of 0.00616758 on 1 procs for 6 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.723060527465 -74.7230961185911 -74.7230961185911 Force two-norm initial, final = 1.2033177 4.9976196e-05 Force max component initial, final = 1.2029569 4.2224138e-05 Final line search alpha, max atom move = 0.5 2.1112069e-05 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021822 | 0.0021822 | 0.0021822 | 0.0 | 35.38 Bond | 4.859e-06 | 4.859e-06 | 4.859e-06 | 0.0 | 0.08 Kspace | 0.0013851 | 0.0013851 | 0.0013851 | 0.0 | 22.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025307 | 0.00025307 | 0.00025307 | 0.0 | 4.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.325e-06 | 2.325e-06 | 2.325e-06 | 0.0 | 0.04 Other | | 0.00234 | | | 37.94 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 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) = 0.30129782 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016055445 estimated relative force accuracy = 4.8350497e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 685 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) = 6.887 | 6.887 | 6.887 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 685 0.012764398 -3.2403009 -1.2827565 -1.253545 -0.75812543 6.9405364e-11 0.0019119533 1.1288419e-10 -74.723114 -1.2659822 -1.2371527 -0.74821162 6.8497768e-11 0.0018869512 1.1140803e-10 698 0.0043810236 -3.2403021 76.759144 76.833986 1155.4353 2.8465839e-10 0.058270446 3.2642721e-10 -74.723141 75.755385 75.829249 1140.326 2.8093599e-10 0.057508459 3.2215861e-10 Loop time of 0.00409919 on 1 procs for 13 steps with 10 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7231141663295 -74.7231414465862 -74.7231411029341 Force two-norm initial, final = 0.62957323 0.22016291 Force max component initial, final = 0.29435402 0.10102881 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0023992 | 0.0023992 | 0.0023992 | 0.0 | 58.53 Bond | 6.203e-06 | 6.203e-06 | 6.203e-06 | 0.0 | 0.15 Kspace | 0.0013224 | 0.0013224 | 0.0013224 | 0.0 | 32.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030634 | 0.00030634 | 0.00030634 | 0.0 | 7.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.505e-05 | | | 1.59 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 21 =========================== Changing box ... triclinic box = (-2.6606266 -1.5438321 -2.2980522) to (2.6606266 1.5438321 2.2980522) with tilt (-9.7467236e-16 -2.0156092e-05 -2.1968401e-14) triclinic box = (-2.6606266 -1.536113 -2.2980522) to (2.6606266 1.536113 2.2980522) with tilt (-9.7467236e-16 -2.0156092e-05 -2.1968401e-14) triclinic box = (-2.6606266 -1.536113 -2.2865619) to (2.6606266 1.536113 2.2865619) with tilt (-9.7467236e-16 -2.0156092e-05 -2.1968401e-14) triclinic box = (-2.6606266 -1.536113 -2.2865619) to (2.6606266 1.536113 2.2865619) with tilt (-9.69799e-16 -2.0156092e-05 -2.1968401e-14) triclinic box = (-2.6606266 -1.536113 -2.2865619) to (2.6606266 1.536113 2.2865619) with tilt (-9.69799e-16 -2.0055311e-05 -2.1968401e-14) triclinic box = (-2.6606266 -1.536113 -2.2865619) to (2.6606266 1.536113 2.2865619) with tilt (-9.69799e-16 -2.0055311e-05 -2.1858559e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585419 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011726033 estimated relative force accuracy = 3.53126e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.25827836 -3.2393738 20066.433 20066.576 44940.816 3.1547327e-10 0.083499839 3.7978207e-10 -74.701736 19804.03 19804.171 44353.137 3.1134791e-10 0.082407934 3.7481576e-10 Loop time of 8.01e-07 on 1 procs for 0 steps with 10 atoms 124.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6612951 -1.536113 -2.2865619) to (2.6612951 1.536113 2.2865619) with tilt (-9.69799e-16 -2.0055311e-05 -2.1858559e-14) triclinic box = (-2.6612951 -1.5364989 -2.2865619) to (2.6612951 1.5364989 2.2865619) with tilt (-9.69799e-16 -2.0055311e-05 -2.1858559e-14) triclinic box = (-2.6612951 -1.5364989 -2.2871364) to (2.6612951 1.5364989 2.2871364) with tilt (-9.69799e-16 -2.0055311e-05 -2.1858559e-14) triclinic box = (-2.6612951 -1.5364989 -2.2871364) to (2.6612951 1.5364989 2.2871364) with tilt (-9.7004267e-16 -2.0055311e-05 -2.1858559e-14) triclinic box = (-2.6612951 -1.5364989 -2.2871364) to (2.6612951 1.5364989 2.2871364) with tilt (-9.7004267e-16 -2.006035e-05 -2.1858559e-14) triclinic box = (-2.6612951 -1.5364989 -2.2871364) to (2.6612951 1.5364989 2.2871364) with tilt (-9.7004267e-16 -2.006035e-05 -2.1864051e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584198 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011732329 estimated relative force accuracy = 3.5331562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.24526467 -3.2394679 19015.694 19015.808 42691.216 2.5628835e-10 0.062007618 1.6899152e-10 -74.703905 18767.031 18767.143 42132.954 2.5293694e-10 0.061196761 1.6678166e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 10 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6619636 -1.5364989 -2.2871364) to (2.6619636 1.5364989 2.2871364) with tilt (-9.7004267e-16 -2.006035e-05 -2.1864051e-14) triclinic box = (-2.6619636 -1.5368849 -2.2871364) to (2.6619636 1.5368849 2.2871364) with tilt (-9.7004267e-16 -2.006035e-05 -2.1864051e-14) triclinic box = (-2.6619636 -1.5368849 -2.287711) to (2.6619636 1.5368849 2.287711) with tilt (-9.7004267e-16 -2.006035e-05 -2.1864051e-14) triclinic box = (-2.6619636 -1.5368849 -2.287711) to (2.6619636 1.5368849 2.287711) with tilt (-9.7028633e-16 -2.006035e-05 -2.1864051e-14) triclinic box = (-2.6619636 -1.5368849 -2.287711) to (2.6619636 1.5368849 2.287711) with tilt (-9.7028633e-16 -2.0065389e-05 -2.1864051e-14) triclinic box = (-2.6619636 -1.5368849 -2.287711) to (2.6619636 1.5368849 2.287711) with tilt (-9.7028633e-16 -2.0065389e-05 -2.1869543e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30149718 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001588995 estimated relative force accuracy = 4.7852111e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 698 0.23225355 -3.2395568 17973.122 17973.198 40450.879 3.0686653e-10 0.077250306 3.8587756e-10 -74.705956 17738.092 17738.168 39921.913 3.0285372e-10 0.076240124 3.8083154e-10 Loop time of 7.42e-07 on 1 procs for 0 steps with 10 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6626321 -1.5368849 -2.287711) to (2.6626321 1.5368849 2.287711) with tilt (-9.7028633e-16 -2.0065389e-05 -2.1869543e-14) triclinic box = (-2.6626321 -1.5372708 -2.287711) to (2.6626321 1.5372708 2.287711) with tilt (-9.7028633e-16 -2.0065389e-05 -2.1869543e-14) triclinic box = (-2.6626321 -1.5372708 -2.2882855) to (2.6626321 1.5372708 2.2882855) with tilt (-9.7028633e-16 -2.0065389e-05 -2.1869543e-14) triclinic box = (-2.6626321 -1.5372708 -2.2882855) to (2.6626321 1.5372708 2.2882855) with tilt (-9.7053e-16 -2.0065389e-05 -2.1869543e-14) triclinic box = (-2.6626321 -1.5372708 -2.2882855) to (2.6626321 1.5372708 2.2882855) with tilt (-9.7053e-16 -2.0070428e-05 -2.1869543e-14) triclinic box = (-2.6626321 -1.5372708 -2.2882855) to (2.6626321 1.5372708 2.2882855) with tilt (-9.7053e-16 -2.0070428e-05 -2.1875035e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581755 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001174494 estimated relative force accuracy = 3.5369539e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.21924239 -3.2396452 16930.56 16930.629 38213.857 -5.5109619e-11 0.079156532 8.9589802e-10 -74.707993 16709.164 16709.232 37714.144 -5.4388966e-11 0.078121423 8.841826e-10 Loop time of 8.62e-07 on 1 procs for 0 steps with 10 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 | | 8.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6633006 -1.5372708 -2.2882855) to (2.6633006 1.5372708 2.2882855) with tilt (-9.7053e-16 -2.0070428e-05 -2.1875035e-14) triclinic box = (-2.6633006 -1.5376568 -2.2882855) to (2.6633006 1.5376568 2.2882855) with tilt (-9.7053e-16 -2.0070428e-05 -2.1875035e-14) triclinic box = (-2.6633006 -1.5376568 -2.28886) to (2.6633006 1.5376568 2.28886) with tilt (-9.7053e-16 -2.0070428e-05 -2.1875035e-14) triclinic box = (-2.6633006 -1.5376568 -2.28886) to (2.6633006 1.5376568 2.28886) with tilt (-9.7077367e-16 -2.0070428e-05 -2.1875035e-14) triclinic box = (-2.6633006 -1.5376568 -2.28886) to (2.6633006 1.5376568 2.28886) with tilt (-9.7077367e-16 -2.0075467e-05 -2.1875035e-14) triclinic box = (-2.6633006 -1.5376568 -2.28886) to (2.6633006 1.5376568 2.28886) with tilt (-9.7077367e-16 -2.0075467e-05 -2.1880527e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30147503 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015908218 estimated relative force accuracy = 4.7907125e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5491 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.916 | 6.916 | 6.916 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 698 0.20623142 -3.239725 15897.718 15897.79 35983.982 2.8595471e-10 0.066843813 3.9931462e-10 -74.709834 15689.828 15689.898 35513.429 2.8221536e-10 0.065969715 3.9409289e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 10 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6639691 -1.5376568 -2.28886) to (2.6639691 1.5376568 2.28886) with tilt (-9.7077367e-16 -2.0075467e-05 -2.1880527e-14) triclinic box = (-2.6639691 -1.5380428 -2.28886) to (2.6639691 1.5380428 2.28886) with tilt (-9.7077367e-16 -2.0075467e-05 -2.1880527e-14) triclinic box = (-2.6639691 -1.5380428 -2.2894345) to (2.6639691 1.5380428 2.2894345) with tilt (-9.7077367e-16 -2.0075467e-05 -2.1880527e-14) triclinic box = (-2.6639691 -1.5380428 -2.2894345) to (2.6639691 1.5380428 2.2894345) with tilt (-9.7101734e-16 -2.0075467e-05 -2.1880527e-14) triclinic box = (-2.6639691 -1.5380428 -2.2894345) to (2.6639691 1.5380428 2.2894345) with tilt (-9.7101734e-16 -2.0080506e-05 -2.1880527e-14) triclinic box = (-2.6639691 -1.5380428 -2.2894345) to (2.6639691 1.5380428 2.2894345) with tilt (-9.7101734e-16 -2.0080506e-05 -2.1886019e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579314 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011757575 estimated relative force accuracy = 3.5407589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.19321935 -3.239803 14866.195 14866.265 33759.295 4.945489e-10 0.06566324 2.0109606e-10 -74.711632 14671.793 14671.863 33317.834 4.8808182e-10 0.06480458 1.9846638e-10 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7452 Ave neighs/atom = 745.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6646376 -1.5380428 -2.2894345) to (2.6646376 1.5380428 2.2894345) with tilt (-9.7101734e-16 -2.0080506e-05 -2.1886019e-14) triclinic box = (-2.6646376 -1.5384287 -2.2894345) to (2.6646376 1.5384287 2.2894345) with tilt (-9.7101734e-16 -2.0080506e-05 -2.1886019e-14) triclinic box = (-2.6646376 -1.5384287 -2.290009) to (2.6646376 1.5384287 2.290009) with tilt (-9.7101734e-16 -2.0080506e-05 -2.1886019e-14) triclinic box = (-2.6646376 -1.5384287 -2.290009) to (2.6646376 1.5384287 2.290009) with tilt (-9.7126101e-16 -2.0080506e-05 -2.1886019e-14) triclinic box = (-2.6646376 -1.5384287 -2.290009) to (2.6646376 1.5384287 2.290009) with tilt (-9.7126101e-16 -2.0085545e-05 -2.1886019e-14) triclinic box = (-2.6646376 -1.5384287 -2.290009) to (2.6646376 1.5384287 2.290009) with tilt (-9.7126101e-16 -2.0085545e-05 -2.1891511e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578093 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011763902 estimated relative force accuracy = 3.5426641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.1802099 -3.2398202 13867.201 13867.283 31549.985 -5.6440574e-11 0.075356945 1.8010615e-10 -74.712029 13685.863 13685.944 31137.414 -5.5702516e-11 0.074371523 1.7775095e-10 Loop time of 7.81e-07 on 1 procs for 0 steps with 10 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7428 ave 7428 max 7428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7428 Ave neighs/atom = 742.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6653061 -1.5384287 -2.290009) to (2.6653061 1.5384287 2.290009) with tilt (-9.7126101e-16 -2.0085545e-05 -2.1891511e-14) triclinic box = (-2.6653061 -1.5388147 -2.290009) to (2.6653061 1.5388147 2.290009) with tilt (-9.7126101e-16 -2.0085545e-05 -2.1891511e-14) triclinic box = (-2.6653061 -1.5388147 -2.2905835) to (2.6653061 1.5388147 2.2905835) with tilt (-9.7126101e-16 -2.0085545e-05 -2.1891511e-14) triclinic box = (-2.6653061 -1.5388147 -2.2905835) to (2.6653061 1.5388147 2.2905835) with tilt (-9.7150467e-16 -2.0085545e-05 -2.1891511e-14) triclinic box = (-2.6653061 -1.5388147 -2.2905835) to (2.6653061 1.5388147 2.2905835) with tilt (-9.7150467e-16 -2.0090584e-05 -2.1891511e-14) triclinic box = (-2.6653061 -1.5388147 -2.2905835) to (2.6653061 1.5388147 2.2905835) with tilt (-9.7150467e-16 -2.0090584e-05 -2.1897003e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30576873 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011770234 estimated relative force accuracy = 3.5445711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.16719982 -3.2398852 12848.814 12848.871 29338.882 1.8456299e-10 0.067295902 2.7153724e-10 -74.713528 12680.794 12680.85 28955.225 1.8214951e-10 0.066415892 2.6798642e-10 Loop time of 7.22e-07 on 1 procs for 0 steps with 10 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6659746 -1.5388147 -2.2905835) to (2.6659746 1.5388147 2.2905835) with tilt (-9.7150467e-16 -2.0090584e-05 -2.1897003e-14) triclinic box = (-2.6659746 -1.5392006 -2.2905835) to (2.6659746 1.5392006 2.2905835) with tilt (-9.7150467e-16 -2.0090584e-05 -2.1897003e-14) triclinic box = (-2.6659746 -1.5392006 -2.291158) to (2.6659746 1.5392006 2.291158) with tilt (-9.7150467e-16 -2.0090584e-05 -2.1897003e-14) triclinic box = (-2.6659746 -1.5392006 -2.291158) to (2.6659746 1.5392006 2.291158) with tilt (-9.7174834e-16 -2.0090584e-05 -2.1897003e-14) triclinic box = (-2.6659746 -1.5392006 -2.291158) to (2.6659746 1.5392006 2.291158) with tilt (-9.7174834e-16 -2.0095623e-05 -2.1897003e-14) triclinic box = (-2.6659746 -1.5392006 -2.291158) to (2.6659746 1.5392006 2.291158) with tilt (-9.7174834e-16 -2.0095623e-05 -2.1902495e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575652 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011776573 estimated relative force accuracy = 3.5464799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.1541897 -3.2399486 11834.802 11834.861 27133.512 1.4803511e-10 0.076551934 3.616245e-10 -74.71499 11680.041 11680.099 26778.694 1.4609929e-10 0.075550885 3.5689563e-10 Loop time of 6.72e-07 on 1 procs for 0 steps with 10 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6666431 -1.5392006 -2.291158) to (2.6666431 1.5392006 2.291158) with tilt (-9.7174834e-16 -2.0095623e-05 -2.1902495e-14) triclinic box = (-2.6666431 -1.5395866 -2.291158) to (2.6666431 1.5395866 2.291158) with tilt (-9.7174834e-16 -2.0095623e-05 -2.1902495e-14) triclinic box = (-2.6666431 -1.5395866 -2.2917325) to (2.6666431 1.5395866 2.2917325) with tilt (-9.7174834e-16 -2.0095623e-05 -2.1902495e-14) triclinic box = (-2.6666431 -1.5395866 -2.2917325) to (2.6666431 1.5395866 2.2917325) with tilt (-9.7199201e-16 -2.0095623e-05 -2.1902495e-14) triclinic box = (-2.6666431 -1.5395866 -2.2917325) to (2.6666431 1.5395866 2.2917325) with tilt (-9.7199201e-16 -2.0100662e-05 -2.1902495e-14) triclinic box = (-2.6666431 -1.5395866 -2.2917325) to (2.6666431 1.5395866 2.2917325) with tilt (-9.7199201e-16 -2.0100662e-05 -2.1907987e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574432 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011782917 estimated relative force accuracy = 3.5483905e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.14118058 -3.2400068 10825.933 10825.986 24934.353 5.628352e-10 0.074728504 6.8115863e-10 -74.716333 10684.365 10684.418 24608.293 5.5547516e-10 0.073751299 6.722513e-10 Loop time of 6.62e-07 on 1 procs for 0 steps with 10 atoms 302.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6673116 -1.5395866 -2.2917325) to (2.6673116 1.5395866 2.2917325) with tilt (-9.7199201e-16 -2.0100662e-05 -2.1907987e-14) triclinic box = (-2.6673116 -1.5399726 -2.2917325) to (2.6673116 1.5399726 2.2917325) with tilt (-9.7199201e-16 -2.0100662e-05 -2.1907987e-14) triclinic box = (-2.6673116 -1.5399726 -2.2923071) to (2.6673116 1.5399726 2.2923071) with tilt (-9.7199201e-16 -2.0100662e-05 -2.1907987e-14) triclinic box = (-2.6673116 -1.5399726 -2.2923071) to (2.6673116 1.5399726 2.2923071) with tilt (-9.7223568e-16 -2.0100662e-05 -2.1907987e-14) triclinic box = (-2.6673116 -1.5399726 -2.2923071) to (2.6673116 1.5399726 2.2923071) with tilt (-9.7223568e-16 -2.0105701e-05 -2.1907987e-14) triclinic box = (-2.6673116 -1.5399726 -2.2923071) to (2.6673116 1.5399726 2.2923071) with tilt (-9.7223568e-16 -2.0105701e-05 -2.191348e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573212 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011789268 estimated relative force accuracy = 3.5503029e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.12817162 -3.2400572 9822.9451 9823.0033 22741.557 2.4123153e-10 0.066383031 5.4491089e-10 -74.717494 9694.493 9694.5505 22444.172 2.3807701e-10 0.065514957 5.3778524e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6679801 -1.5399726 -2.2923071) to (2.6679801 1.5399726 2.2923071) with tilt (-9.7223568e-16 -2.0105701e-05 -2.191348e-14) triclinic box = (-2.6679801 -1.5403585 -2.2923071) to (2.6679801 1.5403585 2.2923071) with tilt (-9.7223568e-16 -2.0105701e-05 -2.191348e-14) triclinic box = (-2.6679801 -1.5403585 -2.2928816) to (2.6679801 1.5403585 2.2928816) with tilt (-9.7223568e-16 -2.0105701e-05 -2.191348e-14) triclinic box = (-2.6679801 -1.5403585 -2.2928816) to (2.6679801 1.5403585 2.2928816) with tilt (-9.7247935e-16 -2.0105701e-05 -2.191348e-14) triclinic box = (-2.6679801 -1.5403585 -2.2928816) to (2.6679801 1.5403585 2.2928816) with tilt (-9.7247935e-16 -2.011074e-05 -2.191348e-14) triclinic box = (-2.6679801 -1.5403585 -2.2928816) to (2.6679801 1.5403585 2.2928816) with tilt (-9.7247935e-16 -2.011074e-05 -2.1918972e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571992 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011795624 estimated relative force accuracy = 3.5522171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.11516232 -3.2401062 8824.1839 8824.2536 20554.683 3.0900474e-10 0.063698204 7.2419723e-10 -74.718625 8708.7924 8708.8612 20285.895 3.0496396e-10 0.062865239 7.147271e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6686486 -1.5403585 -2.2928816) to (2.6686486 1.5403585 2.2928816) with tilt (-9.7247935e-16 -2.011074e-05 -2.1918972e-14) triclinic box = (-2.6686486 -1.5407445 -2.2928816) to (2.6686486 1.5407445 2.2928816) with tilt (-9.7247935e-16 -2.011074e-05 -2.1918972e-14) triclinic box = (-2.6686486 -1.5407445 -2.2934561) to (2.6686486 1.5407445 2.2934561) with tilt (-9.7247935e-16 -2.011074e-05 -2.1918972e-14) triclinic box = (-2.6686486 -1.5407445 -2.2934561) to (2.6686486 1.5407445 2.2934561) with tilt (-9.7272301e-16 -2.011074e-05 -2.1918972e-14) triclinic box = (-2.6686486 -1.5407445 -2.2934561) to (2.6686486 1.5407445 2.2934561) with tilt (-9.7272301e-16 -2.0115779e-05 -2.1918972e-14) triclinic box = (-2.6686486 -1.5407445 -2.2934561) to (2.6686486 1.5407445 2.2934561) with tilt (-9.7272301e-16 -2.0115779e-05 -2.1924464e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30570773 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011801986 estimated relative force accuracy = 3.5541331e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.10215378 -3.240148 7831.7008 7831.7793 18374.375 4.1570912e-10 0.072246218 9.6783511e-10 -74.719589 7729.2878 7729.3652 18134.099 4.10273e-10 0.071301474 9.5517899e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6693171 -1.5407445 -2.2934561) to (2.6693171 1.5407445 2.2934561) with tilt (-9.7272301e-16 -2.0115779e-05 -2.1924464e-14) triclinic box = (-2.6693171 -1.5411304 -2.2934561) to (2.6693171 1.5411304 2.2934561) with tilt (-9.7272301e-16 -2.0115779e-05 -2.1924464e-14) triclinic box = (-2.6693171 -1.5411304 -2.2940306) to (2.6693171 1.5411304 2.2940306) with tilt (-9.7272301e-16 -2.0115779e-05 -2.1924464e-14) triclinic box = (-2.6693171 -1.5411304 -2.2940306) to (2.6693171 1.5411304 2.2940306) with tilt (-9.7296668e-16 -2.0115779e-05 -2.1924464e-14) triclinic box = (-2.6693171 -1.5411304 -2.2940306) to (2.6693171 1.5411304 2.2940306) with tilt (-9.7296668e-16 -2.0120818e-05 -2.1924464e-14) triclinic box = (-2.6693171 -1.5411304 -2.2940306) to (2.6693171 1.5411304 2.2940306) with tilt (-9.7296668e-16 -2.0120818e-05 -2.1929956e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569553 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011808354 estimated relative force accuracy = 3.5560509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.089146629 -3.2401885 6843.1554 6843.2337 16200.507 3.5680804e-10 0.071967016 6.3454075e-10 -74.720523 6753.6692 6753.7465 15988.657 3.5214216e-10 0.071025923 6.2624303e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7422 Ave neighs/atom = 742.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6699856 -1.5411304 -2.2940306) to (2.6699856 1.5411304 2.2940306) with tilt (-9.7296668e-16 -2.0120818e-05 -2.1929956e-14) triclinic box = (-2.6699856 -1.5415164 -2.2940306) to (2.6699856 1.5415164 2.2940306) with tilt (-9.7296668e-16 -2.0120818e-05 -2.1929956e-14) triclinic box = (-2.6699856 -1.5415164 -2.2946051) to (2.6699856 1.5415164 2.2946051) with tilt (-9.7296668e-16 -2.0120818e-05 -2.1929956e-14) triclinic box = (-2.6699856 -1.5415164 -2.2946051) to (2.6699856 1.5415164 2.2946051) with tilt (-9.7321035e-16 -2.0120818e-05 -2.1929956e-14) triclinic box = (-2.6699856 -1.5415164 -2.2946051) to (2.6699856 1.5415164 2.2946051) with tilt (-9.7321035e-16 -2.0125857e-05 -2.1929956e-14) triclinic box = (-2.6699856 -1.5415164 -2.2946051) to (2.6699856 1.5415164 2.2946051) with tilt (-9.7321035e-16 -2.0125857e-05 -2.1935448e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568334 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011814729 estimated relative force accuracy = 3.5579705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.076139787 -3.240218 5861.326 5861.4199 14032.607 1.922043e-10 0.054377006 3.2536719e-10 -74.721203 5784.679 5784.7717 13849.106 1.896909e-10 0.053665932 3.2111245e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6706541 -1.5415164 -2.2946051) to (2.6706541 1.5415164 2.2946051) with tilt (-9.7321035e-16 -2.0125857e-05 -2.1935448e-14) triclinic box = (-2.6706541 -1.5419023 -2.2946051) to (2.6706541 1.5419023 2.2946051) with tilt (-9.7321035e-16 -2.0125857e-05 -2.1935448e-14) triclinic box = (-2.6706541 -1.5419023 -2.2951796) to (2.6706541 1.5419023 2.2951796) with tilt (-9.7321035e-16 -2.0125857e-05 -2.1935448e-14) triclinic box = (-2.6706541 -1.5419023 -2.2951796) to (2.6706541 1.5419023 2.2951796) with tilt (-9.7345402e-16 -2.0125857e-05 -2.1935448e-14) triclinic box = (-2.6706541 -1.5419023 -2.2951796) to (2.6706541 1.5419023 2.2951796) with tilt (-9.7345402e-16 -2.0130896e-05 -2.1935448e-14) triclinic box = (-2.6706541 -1.5419023 -2.2951796) to (2.6706541 1.5419023 2.2951796) with tilt (-9.7345402e-16 -2.0130896e-05 -2.194094e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3013532 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001600923 estimated relative force accuracy = 4.8211321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 698 0.063132975 -3.2402466 4883.1166 4883.1884 11870.372 3.6599178e-11 0.064927577 3.2745403e-10 -74.721862 4819.2614 4819.3322 11715.146 3.6120581e-11 0.064078536 3.23172e-10 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6713226 -1.5419023 -2.2951796) to (2.6713226 1.5419023 2.2951796) with tilt (-9.7345402e-16 -2.0130896e-05 -2.194094e-14) triclinic box = (-2.6713226 -1.5422883 -2.2951796) to (2.6713226 1.5422883 2.2951796) with tilt (-9.7345402e-16 -2.0130896e-05 -2.194094e-14) triclinic box = (-2.6713226 -1.5422883 -2.2957541) to (2.6713226 1.5422883 2.2957541) with tilt (-9.7345402e-16 -2.0130896e-05 -2.194094e-14) triclinic box = (-2.6713226 -1.5422883 -2.2957541) to (2.6713226 1.5422883 2.2957541) with tilt (-9.7369769e-16 -2.0130896e-05 -2.194094e-14) triclinic box = (-2.6713226 -1.5422883 -2.2957541) to (2.6713226 1.5422883 2.2957541) with tilt (-9.7369769e-16 -2.0135936e-05 -2.194094e-14) triclinic box = (-2.6713226 -1.5422883 -2.2957541) to (2.6713226 1.5422883 2.2957541) with tilt (-9.7369769e-16 -2.0135936e-05 -2.1946432e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30565896 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011827495 estimated relative force accuracy = 3.561815e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.050125557 -3.2402724 3911.0496 3911.0925 9714.4649 1.2007171e-10 0.067626464 -4.1727561e-13 -74.722456 3859.9058 3859.9482 9587.4314 1.1850157e-10 0.066742131 -4.1181901e-13 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6719911 -1.5422883 -2.2957541) to (2.6719911 1.5422883 2.2957541) with tilt (-9.7369769e-16 -2.0135936e-05 -2.1946432e-14) triclinic box = (-2.6719911 -1.5426743 -2.2957541) to (2.6719911 1.5426743 2.2957541) with tilt (-9.7369769e-16 -2.0135936e-05 -2.1946432e-14) triclinic box = (-2.6719911 -1.5426743 -2.2963287) to (2.6719911 1.5426743 2.2963287) with tilt (-9.7369769e-16 -2.0135936e-05 -2.1946432e-14) triclinic box = (-2.6719911 -1.5426743 -2.2963287) to (2.6719911 1.5426743 2.2963287) with tilt (-9.7394135e-16 -2.0135936e-05 -2.1946432e-14) triclinic box = (-2.6719911 -1.5426743 -2.2963287) to (2.6719911 1.5426743 2.2963287) with tilt (-9.7394135e-16 -2.0140975e-05 -2.1946432e-14) triclinic box = (-2.6719911 -1.5426743 -2.2963287) to (2.6719911 1.5426743 2.2963287) with tilt (-9.7394135e-16 -2.0140975e-05 -2.1951924e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30564677 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011833887 estimated relative force accuracy = 3.56374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.037119213 -3.2402879 2944.0612 2944.1096 7564.6151 5.1976574e-11 0.054980178 1.7382561e-10 -74.722816 2905.5625 2905.6103 7465.6947 5.1296891e-11 0.054261217 1.7155254e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6726596 -1.5426743 -2.2963287) to (2.6726596 1.5426743 2.2963287) with tilt (-9.7394135e-16 -2.0140975e-05 -2.1951924e-14) triclinic box = (-2.6726596 -1.5430602 -2.2963287) to (2.6726596 1.5430602 2.2963287) with tilt (-9.7394135e-16 -2.0140975e-05 -2.1951924e-14) triclinic box = (-2.6726596 -1.5430602 -2.2969032) to (2.6726596 1.5430602 2.2969032) with tilt (-9.7394135e-16 -2.0140975e-05 -2.1951924e-14) triclinic box = (-2.6726596 -1.5430602 -2.2969032) to (2.6726596 1.5430602 2.2969032) with tilt (-9.7418502e-16 -2.0140975e-05 -2.1951924e-14) triclinic box = (-2.6726596 -1.5430602 -2.2969032) to (2.6726596 1.5430602 2.2969032) with tilt (-9.7418502e-16 -2.0146014e-05 -2.1951924e-14) triclinic box = (-2.6726596 -1.5430602 -2.2969032) to (2.6726596 1.5430602 2.2969032) with tilt (-9.7418502e-16 -2.0146014e-05 -2.1957416e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563458 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011840285 estimated relative force accuracy = 3.5656668e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.024113526 -3.2403009 1982.157 1982.2061 5420.9744 1.6004947e-10 0.065117383 5.2964185e-10 -74.723113 1956.2369 1956.2854 5350.0858 1.5795654e-10 0.06426586 5.2271587e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6733281 -1.5430602 -2.2969032) to (2.6733281 1.5430602 2.2969032) with tilt (-9.7418502e-16 -2.0146014e-05 -2.1957416e-14) triclinic box = (-2.6733281 -1.5434462 -2.2969032) to (2.6733281 1.5434462 2.2969032) with tilt (-9.7418502e-16 -2.0146014e-05 -2.1957416e-14) triclinic box = (-2.6733281 -1.5434462 -2.2974777) to (2.6733281 1.5434462 2.2974777) with tilt (-9.7418502e-16 -2.0146014e-05 -2.1957416e-14) triclinic box = (-2.6733281 -1.5434462 -2.2974777) to (2.6733281 1.5434462 2.2974777) with tilt (-9.7442869e-16 -2.0146014e-05 -2.1957416e-14) triclinic box = (-2.6733281 -1.5434462 -2.2974777) to (2.6733281 1.5434462 2.2974777) with tilt (-9.7442869e-16 -2.0151053e-05 -2.1957416e-14) triclinic box = (-2.6733281 -1.5434462 -2.2974777) to (2.6733281 1.5434462 2.2974777) with tilt (-9.7442869e-16 -2.0151053e-05 -2.1962908e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056224 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011846689 estimated relative force accuracy = 3.5675953e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.011107129 -3.240311 1024.8864 1024.9859 3283.5346 2.2767795e-10 0.059123735 4.1569568e-10 -74.723347 1011.4842 1011.5824 3240.5967 2.2470067e-10 0.05835059 4.1025974e-10 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6739966 -1.5434462 -2.2974777) to (2.6739966 1.5434462 2.2974777) with tilt (-9.7442869e-16 -2.0151053e-05 -2.1962908e-14) triclinic box = (-2.6739966 -1.5438321 -2.2974777) to (2.6739966 1.5438321 2.2974777) with tilt (-9.7442869e-16 -2.0151053e-05 -2.1962908e-14) triclinic box = (-2.6739966 -1.5438321 -2.2980522) to (2.6739966 1.5438321 2.2980522) with tilt (-9.7442869e-16 -2.0151053e-05 -2.1962908e-14) triclinic box = (-2.6739966 -1.5438321 -2.2980522) to (2.6739966 1.5438321 2.2980522) with tilt (-9.7467236e-16 -2.0151053e-05 -2.1962908e-14) triclinic box = (-2.6739966 -1.5438321 -2.2980522) to (2.6739966 1.5438321 2.2980522) with tilt (-9.7467236e-16 -2.0156092e-05 -2.1962908e-14) triclinic box = (-2.6739966 -1.5438321 -2.2980522) to (2.6739966 1.5438321 2.2980522) with tilt (-9.7467236e-16 -2.0156092e-05 -2.1968401e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30129782 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016055445 estimated relative force accuracy = 4.8350497e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.887 | 6.887 | 6.887 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 698 0.0043810236 -3.2403021 76.759144 76.833986 1155.4353 2.3569805e-10 0.058270435 5.1931255e-10 -74.723141 75.755385 75.829249 1140.326 2.3261589e-10 0.057508448 5.1252164e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 10 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6746651 -1.5438321 -2.2980522) to (2.6746651 1.5438321 2.2980522) with tilt (-9.7467236e-16 -2.0156092e-05 -2.1968401e-14) triclinic box = (-2.6746651 -1.5442181 -2.2980522) to (2.6746651 1.5442181 2.2980522) with tilt (-9.7467236e-16 -2.0156092e-05 -2.1968401e-14) triclinic box = (-2.6746651 -1.5442181 -2.2986267) to (2.6746651 1.5442181 2.2986267) with tilt (-9.7467236e-16 -2.0156092e-05 -2.1968401e-14) triclinic box = (-2.6746651 -1.5442181 -2.2986267) to (2.6746651 1.5442181 2.2986267) with tilt (-9.7491603e-16 -2.0156092e-05 -2.1968401e-14) triclinic box = (-2.6746651 -1.5442181 -2.2986267) to (2.6746651 1.5442181 2.2986267) with tilt (-9.7491603e-16 -2.0161131e-05 -2.1968401e-14) triclinic box = (-2.6746651 -1.5442181 -2.2986267) to (2.6746651 1.5442181 2.2986267) with tilt (-9.7491603e-16 -2.0161131e-05 -2.1973893e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30559804 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011859515 estimated relative force accuracy = 3.5714578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.014903442 -3.2402958 -868.47408 -868.40584 -968.92068 3.6075591e-10 0.056543012 6.3339708e-10 -74.722997 -857.11728 -857.04993 -956.25037 3.560384e-10 0.055803614 6.2511432e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 10 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6753336 -1.5442181 -2.2986267) to (2.6753336 1.5442181 2.2986267) with tilt (-9.7491603e-16 -2.0161131e-05 -2.1973893e-14) triclinic box = (-2.6753336 -1.5446041 -2.2986267) to (2.6753336 1.5446041 2.2986267) with tilt (-9.7491603e-16 -2.0161131e-05 -2.1973893e-14) triclinic box = (-2.6753336 -1.5446041 -2.2992012) to (2.6753336 1.5446041 2.2992012) with tilt (-9.7491603e-16 -2.0161131e-05 -2.1973893e-14) triclinic box = (-2.6753336 -1.5446041 -2.2992012) to (2.6753336 1.5446041 2.2992012) with tilt (-9.751597e-16 -2.0161131e-05 -2.1973893e-14) triclinic box = (-2.6753336 -1.5446041 -2.2992012) to (2.6753336 1.5446041 2.2992012) with tilt (-9.751597e-16 -2.016617e-05 -2.1973893e-14) triclinic box = (-2.6753336 -1.5446041 -2.2992012) to (2.6753336 1.5446041 2.2992012) with tilt (-9.751597e-16 -2.016617e-05 -2.1979385e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30558586 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011865937 estimated relative force accuracy = 3.5733918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.027909134 -3.2402944 -1811.3032 -1811.2595 -3089.0167 3.7089375e-10 0.049504263 4.7594435e-10 -74.722964 -1787.6173 -1787.5741 -3048.6225 3.6604367e-10 0.048856909 4.6972056e-10 Loop time of 6.31e-07 on 1 procs for 0 steps with 10 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7386 Ave neighs/atom = 738.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6760021 -1.5446041 -2.2992012) to (2.6760021 1.5446041 2.2992012) with tilt (-9.751597e-16 -2.016617e-05 -2.1979385e-14) triclinic box = (-2.6760021 -1.54499 -2.2992012) to (2.6760021 1.54499 2.2992012) with tilt (-9.751597e-16 -2.016617e-05 -2.1979385e-14) triclinic box = (-2.6760021 -1.54499 -2.2997757) to (2.6760021 1.54499 2.2997757) with tilt (-9.751597e-16 -2.016617e-05 -2.1979385e-14) triclinic box = (-2.6760021 -1.54499 -2.2997757) to (2.6760021 1.54499 2.2997757) with tilt (-9.7540336e-16 -2.016617e-05 -2.1979385e-14) triclinic box = (-2.6760021 -1.54499 -2.2997757) to (2.6760021 1.54499 2.2997757) with tilt (-9.7540336e-16 -2.0171209e-05 -2.1979385e-14) triclinic box = (-2.6760021 -1.54499 -2.2997757) to (2.6760021 1.54499 2.2997757) with tilt (-9.7540336e-16 -2.0171209e-05 -2.1984877e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557368 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011872365 estimated relative force accuracy = 3.5753275e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.040913533 -3.2402847 -2748.4872 -2748.455 -5203.1289 3.8794464e-10 0.056581185 9.5590413e-10 -74.72274 -2712.5459 -2712.5141 -5135.089 3.8287159e-10 0.055841288 9.4340403e-10 Loop time of 6.91e-07 on 1 procs for 0 steps with 10 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7386 Ave neighs/atom = 738.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6766706 -1.54499 -2.2997757) to (2.6766706 1.54499 2.2997757) with tilt (-9.7540336e-16 -2.0171209e-05 -2.1984877e-14) triclinic box = (-2.6766706 -1.545376 -2.2997757) to (2.6766706 1.545376 2.2997757) with tilt (-9.7540336e-16 -2.0171209e-05 -2.1984877e-14) triclinic box = (-2.6766706 -1.545376 -2.3003502) to (2.6766706 1.545376 2.3003502) with tilt (-9.7540336e-16 -2.0171209e-05 -2.1984877e-14) triclinic box = (-2.6766706 -1.545376 -2.3003502) to (2.6766706 1.545376 2.3003502) with tilt (-9.7564703e-16 -2.0171209e-05 -2.1984877e-14) triclinic box = (-2.6766706 -1.545376 -2.3003502) to (2.6766706 1.545376 2.3003502) with tilt (-9.7564703e-16 -2.0176248e-05 -2.1984877e-14) triclinic box = (-2.6766706 -1.545376 -2.3003502) to (2.6766706 1.545376 2.3003502) with tilt (-9.7564703e-16 -2.0176248e-05 -2.1990369e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3055615 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011878799 estimated relative force accuracy = 3.577265e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.053916239 -3.2402672 -3680.8844 -3680.8506 -7311.2736 4.9235896e-10 0.04912852 9.3131313e-10 -74.722338 -3632.7504 -3632.7171 -7215.666 4.8592051e-10 0.048486079 9.191346e-10 Loop time of 7.61e-07 on 1 procs for 0 steps with 10 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7386 Ave neighs/atom = 738.6 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6773391 -1.545376 -2.3003502) to (2.6773391 1.545376 2.3003502) with tilt (-9.7564703e-16 -2.0176248e-05 -2.1990369e-14) triclinic box = (-2.6773391 -1.5457619 -2.3003502) to (2.6773391 1.5457619 2.3003502) with tilt (-9.7564703e-16 -2.0176248e-05 -2.1990369e-14) triclinic box = (-2.6773391 -1.5457619 -2.3009248) to (2.6773391 1.5457619 2.3009248) with tilt (-9.7564703e-16 -2.0176248e-05 -2.1990369e-14) triclinic box = (-2.6773391 -1.5457619 -2.3009248) to (2.6773391 1.5457619 2.3009248) with tilt (-9.758907e-16 -2.0176248e-05 -2.1990369e-14) triclinic box = (-2.6773391 -1.5457619 -2.3009248) to (2.6773391 1.5457619 2.3009248) with tilt (-9.758907e-16 -2.0181287e-05 -2.1990369e-14) triclinic box = (-2.6773391 -1.5457619 -2.3009248) to (2.6773391 1.5457619 2.3009248) with tilt (-9.758907e-16 -2.0181287e-05 -2.1995861e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30554933 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011885239 estimated relative force accuracy = 3.5792044e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.066920078 -3.2402467 -4608.1451 -4608.1017 -9412.9956 4.9036854e-10 0.051711506 8.7208136e-10 -74.721864 -4547.8856 -4547.8427 -9289.9043 4.8395612e-10 0.051035288 8.6067738e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6780076 -1.5457619 -2.3009248) to (2.6780076 1.5457619 2.3009248) with tilt (-9.758907e-16 -2.0181287e-05 -2.1995861e-14) triclinic box = (-2.6780076 -1.5461479 -2.3009248) to (2.6780076 1.5461479 2.3009248) with tilt (-9.758907e-16 -2.0181287e-05 -2.1995861e-14) triclinic box = (-2.6780076 -1.5461479 -2.3014993) to (2.6780076 1.5461479 2.3014993) with tilt (-9.758907e-16 -2.0181287e-05 -2.1995861e-14) triclinic box = (-2.6780076 -1.5461479 -2.3014993) to (2.6780076 1.5461479 2.3014993) with tilt (-9.7613437e-16 -2.0181287e-05 -2.1995861e-14) triclinic box = (-2.6780076 -1.5461479 -2.3014993) to (2.6780076 1.5461479 2.3014993) with tilt (-9.7613437e-16 -2.0186326e-05 -2.1995861e-14) triclinic box = (-2.6780076 -1.5461479 -2.3014993) to (2.6780076 1.5461479 2.3014993) with tilt (-9.7613437e-16 -2.0186326e-05 -2.2001353e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30553716 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011891685 estimated relative force accuracy = 3.5811455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.079924064 -3.2402264 -5531.3179 -5531.2813 -11510.005 4.675704e-10 0.054009545 1.1698035e-09 -74.721396 -5458.9863 -5458.9503 -11359.492 4.614561e-10 0.053303277 1.1545063e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6786761 -1.5461479 -2.3014993) to (2.6786761 1.5461479 2.3014993) with tilt (-9.7613437e-16 -2.0186326e-05 -2.2001353e-14) triclinic box = (-2.6786761 -1.5465338 -2.3014993) to (2.6786761 1.5465338 2.3014993) with tilt (-9.7613437e-16 -2.0186326e-05 -2.2001353e-14) triclinic box = (-2.6786761 -1.5465338 -2.3020738) to (2.6786761 1.5465338 2.3020738) with tilt (-9.7613437e-16 -2.0186326e-05 -2.2001353e-14) triclinic box = (-2.6786761 -1.5465338 -2.3020738) to (2.6786761 1.5465338 2.3020738) with tilt (-9.7637804e-16 -2.0186326e-05 -2.2001353e-14) triclinic box = (-2.6786761 -1.5465338 -2.3020738) to (2.6786761 1.5465338 2.3020738) with tilt (-9.7637804e-16 -2.0191365e-05 -2.2001353e-14) triclinic box = (-2.6786761 -1.5465338 -2.3020738) to (2.6786761 1.5465338 2.3020738) with tilt (-9.7637804e-16 -2.0191365e-05 -2.2006845e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30552499 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011898136 estimated relative force accuracy = 3.5830884e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.092926248 -3.2401946 -6448.5475 -6448.5256 -13600.258 4.0299798e-10 0.060321002 1.1789282e-09 -74.720663 -6364.2216 -6364.2 -13422.411 3.9772808e-10 0.0595322 1.1635117e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 10 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6793446 -1.5465338 -2.3020738) to (2.6793446 1.5465338 2.3020738) with tilt (-9.7637804e-16 -2.0191365e-05 -2.2006845e-14) triclinic box = (-2.6793446 -1.5469198 -2.3020738) to (2.6793446 1.5469198 2.3020738) with tilt (-9.7637804e-16 -2.0191365e-05 -2.2006845e-14) triclinic box = (-2.6793446 -1.5469198 -2.3026483) to (2.6793446 1.5469198 2.3026483) with tilt (-9.7637804e-16 -2.0191365e-05 -2.2006845e-14) triclinic box = (-2.6793446 -1.5469198 -2.3026483) to (2.6793446 1.5469198 2.3026483) with tilt (-9.766217e-16 -2.0191365e-05 -2.2006845e-14) triclinic box = (-2.6793446 -1.5469198 -2.3026483) to (2.6793446 1.5469198 2.3026483) with tilt (-9.766217e-16 -2.0196404e-05 -2.2006845e-14) triclinic box = (-2.6793446 -1.5469198 -2.3026483) to (2.6793446 1.5469198 2.3026483) with tilt (-9.766217e-16 -2.0196404e-05 -2.2012337e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30551282 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011904594 estimated relative force accuracy = 3.585033e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.10592817 -3.2401579 -7361.39 -7361.3342 -15685.007 6.4569439e-10 0.057848131 1.6852887e-09 -74.719818 -7265.1271 -7265.072 -15479.899 6.3725082e-10 0.057091666 1.6632506e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 10 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6800131 -1.5469198 -2.3026483) to (2.6800131 1.5469198 2.3026483) with tilt (-9.766217e-16 -2.0196404e-05 -2.2012337e-14) triclinic box = (-2.6800131 -1.5473058 -2.3026483) to (2.6800131 1.5473058 2.3026483) with tilt (-9.766217e-16 -2.0196404e-05 -2.2012337e-14) triclinic box = (-2.6800131 -1.5473058 -2.3032228) to (2.6800131 1.5473058 2.3032228) with tilt (-9.766217e-16 -2.0196404e-05 -2.2012337e-14) triclinic box = (-2.6800131 -1.5473058 -2.3032228) to (2.6800131 1.5473058 2.3032228) with tilt (-9.7686537e-16 -2.0196404e-05 -2.2012337e-14) triclinic box = (-2.6800131 -1.5473058 -2.3032228) to (2.6800131 1.5473058 2.3032228) with tilt (-9.7686537e-16 -2.0201443e-05 -2.2012337e-14) triclinic box = (-2.6800131 -1.5473058 -2.3032228) to (2.6800131 1.5473058 2.3032228) with tilt (-9.7686537e-16 -2.0201443e-05 -2.2017829e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30550065 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011911057 estimated relative force accuracy = 3.5869795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.11893069 -3.2401227 -8269.8943 -8269.827 -17763.766 6.9018383e-10 0.039275522 1.4689347e-09 -74.719006 -8161.7511 -8161.6846 -17531.474 6.8115848e-10 0.038761927 1.4497259e-09 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6806816 -1.5473058 -2.3032228) to (2.6806816 1.5473058 2.3032228) with tilt (-9.7686537e-16 -2.0201443e-05 -2.2017829e-14) triclinic box = (-2.6806816 -1.5476917 -2.3032228) to (2.6806816 1.5476917 2.3032228) with tilt (-9.7686537e-16 -2.0201443e-05 -2.2017829e-14) triclinic box = (-2.6806816 -1.5476917 -2.3037973) to (2.6806816 1.5476917 2.3037973) with tilt (-9.7686537e-16 -2.0201443e-05 -2.2017829e-14) triclinic box = (-2.6806816 -1.5476917 -2.3037973) to (2.6806816 1.5476917 2.3037973) with tilt (-9.7710904e-16 -2.0201443e-05 -2.2017829e-14) triclinic box = (-2.6806816 -1.5476917 -2.3037973) to (2.6806816 1.5476917 2.3037973) with tilt (-9.7710904e-16 -2.0206482e-05 -2.2017829e-14) triclinic box = (-2.6806816 -1.5476917 -2.3037973) to (2.6806816 1.5476917 2.3037973) with tilt (-9.7710904e-16 -2.0206482e-05 -2.2023322e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30548848 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011917527 estimated relative force accuracy = 3.5889278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.13193254 -3.2400806 -9173.1036 -9173.0812 -19837.371 7.9222194e-10 0.051925294 1.4819963e-09 -74.718034 -9053.1494 -9053.1273 -19577.963 7.8186226e-10 0.051246281 1.4626166e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 10 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7362 Ave neighs/atom = 736.2 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6813501 -1.5476917 -2.3037973) to (2.6813501 1.5476917 2.3037973) with tilt (-9.7710904e-16 -2.0206482e-05 -2.2023322e-14) triclinic box = (-2.6813501 -1.5480777 -2.3037973) to (2.6813501 1.5480777 2.3037973) with tilt (-9.7710904e-16 -2.0206482e-05 -2.2023322e-14) triclinic box = (-2.6813501 -1.5480777 -2.3043718) to (2.6813501 1.5480777 2.3043718) with tilt (-9.7710904e-16 -2.0206482e-05 -2.2023322e-14) triclinic box = (-2.6813501 -1.5480777 -2.3043718) to (2.6813501 1.5480777 2.3043718) with tilt (-9.7735271e-16 -2.0206482e-05 -2.2023322e-14) triclinic box = (-2.6813501 -1.5480777 -2.3043718) to (2.6813501 1.5480777 2.3043718) with tilt (-9.7735271e-16 -2.0211521e-05 -2.2023322e-14) triclinic box = (-2.6813501 -1.5480777 -2.3043718) to (2.6813501 1.5480777 2.3043718) with tilt (-9.7735271e-16 -2.0211521e-05 -2.2028814e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30547632 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011924002 estimated relative force accuracy = 3.5908778e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.14493375 -3.2400304 -10071.46 -10071.436 -21904.589 9.4890832e-10 0.049324312 1.8996904e-09 -74.716877 -9939.7583 -9939.7341 -21618.148 9.364997e-10 0.048679311 1.8748486e-09 Loop time of 7.72e-07 on 1 procs for 0 steps with 10 atoms 129.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6820186 -1.5480777 -2.3043718) to (2.6820186 1.5480777 2.3043718) with tilt (-9.7735271e-16 -2.0211521e-05 -2.2028814e-14) triclinic box = (-2.6820186 -1.5484636 -2.3043718) to (2.6820186 1.5484636 2.3043718) with tilt (-9.7735271e-16 -2.0211521e-05 -2.2028814e-14) triclinic box = (-2.6820186 -1.5484636 -2.3049463) to (2.6820186 1.5484636 2.3049463) with tilt (-9.7735271e-16 -2.0211521e-05 -2.2028814e-14) triclinic box = (-2.6820186 -1.5484636 -2.3049463) to (2.6820186 1.5484636 2.3049463) with tilt (-9.7759638e-16 -2.0211521e-05 -2.2028814e-14) triclinic box = (-2.6820186 -1.5484636 -2.3049463) to (2.6820186 1.5484636 2.3049463) with tilt (-9.7759638e-16 -2.021656e-05 -2.2028814e-14) triclinic box = (-2.6820186 -1.5484636 -2.3049463) to (2.6820186 1.5484636 2.3049463) with tilt (-9.7759638e-16 -2.021656e-05 -2.2034306e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30546416 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011930483 estimated relative force accuracy = 3.5928296e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.15793448 -3.2399788 -10965.702 -10965.686 -23966.383 9.5754519e-10 0.037737932 2.1133167e-09 -74.715686 -10822.307 -10822.29 -23652.981 9.4502363e-10 0.037244443 2.0856814e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7338 Ave neighs/atom = 733.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6826871 -1.5484636 -2.3049463) to (2.6826871 1.5484636 2.3049463) with tilt (-9.7759638e-16 -2.021656e-05 -2.2034306e-14) triclinic box = (-2.6826871 -1.5488496 -2.3049463) to (2.6826871 1.5488496 2.3049463) with tilt (-9.7759638e-16 -2.021656e-05 -2.2034306e-14) triclinic box = (-2.6826871 -1.5488496 -2.3055209) to (2.6826871 1.5488496 2.3055209) with tilt (-9.7759638e-16 -2.021656e-05 -2.2034306e-14) triclinic box = (-2.6826871 -1.5488496 -2.3055209) to (2.6826871 1.5488496 2.3055209) with tilt (-9.7784004e-16 -2.021656e-05 -2.2034306e-14) triclinic box = (-2.6826871 -1.5488496 -2.3055209) to (2.6826871 1.5488496 2.3055209) with tilt (-9.7784004e-16 -2.0221599e-05 -2.2034306e-14) triclinic box = (-2.6826871 -1.5488496 -2.3055209) to (2.6826871 1.5488496 2.3055209) with tilt (-9.7784004e-16 -2.0221599e-05 -2.2039798e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.305452 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011936971 estimated relative force accuracy = 3.5947833e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.17093572 -3.2399233 -11854.864 -11854.839 -26022.115 1.0731717e-09 0.041851298 2.1901041e-09 -74.714408 -11699.841 -11699.817 -25681.831 1.0591381e-09 0.041304019 2.1614647e-09 Loop time of 6.51e-07 on 1 procs for 0 steps with 10 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6833556 -1.5488496 -2.3055209) to (2.6833556 1.5488496 2.3055209) with tilt (-9.7784004e-16 -2.0221599e-05 -2.2039798e-14) triclinic box = (-2.6833556 -1.5492355 -2.3055209) to (2.6833556 1.5492355 2.3055209) with tilt (-9.7784004e-16 -2.0221599e-05 -2.2039798e-14) triclinic box = (-2.6833556 -1.5492355 -2.3060954) to (2.6833556 1.5492355 2.3060954) with tilt (-9.7784004e-16 -2.0221599e-05 -2.2039798e-14) triclinic box = (-2.6833556 -1.5492355 -2.3060954) to (2.6833556 1.5492355 2.3060954) with tilt (-9.7808371e-16 -2.0221599e-05 -2.2039798e-14) triclinic box = (-2.6833556 -1.5492355 -2.3060954) to (2.6833556 1.5492355 2.3060954) with tilt (-9.7808371e-16 -2.0226638e-05 -2.2039798e-14) triclinic box = (-2.6833556 -1.5492355 -2.3060954) to (2.6833556 1.5492355 2.3060954) with tilt (-9.7808371e-16 -2.0226638e-05 -2.204529e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30543984 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011943464 estimated relative force accuracy = 3.5967387e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.1839358 -3.2398604 -12738.922 -12738.914 -28072.799 8.7539732e-10 0.050404144 2.3200766e-09 -74.712956 -12572.338 -12572.331 -27705.698 8.6394998e-10 0.049745023 2.2897375e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 10 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6840241 -1.5492355 -2.3060954) to (2.6840241 1.5492355 2.3060954) with tilt (-9.7808371e-16 -2.0226638e-05 -2.204529e-14) triclinic box = (-2.6840241 -1.5496215 -2.3060954) to (2.6840241 1.5496215 2.3060954) with tilt (-9.7808371e-16 -2.0226638e-05 -2.204529e-14) triclinic box = (-2.6840241 -1.5496215 -2.3066699) to (2.6840241 1.5496215 2.3066699) with tilt (-9.7808371e-16 -2.0226638e-05 -2.204529e-14) triclinic box = (-2.6840241 -1.5496215 -2.3066699) to (2.6840241 1.5496215 2.3066699) with tilt (-9.7832738e-16 -2.0226638e-05 -2.204529e-14) triclinic box = (-2.6840241 -1.5496215 -2.3066699) to (2.6840241 1.5496215 2.3066699) with tilt (-9.7832738e-16 -2.0231677e-05 -2.204529e-14) triclinic box = (-2.6840241 -1.5496215 -2.3066699) to (2.6840241 1.5496215 2.3066699) with tilt (-9.7832738e-16 -2.0231677e-05 -2.2050782e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30542768 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011949963 estimated relative force accuracy = 3.5986958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.19693544 -3.2397934 -13619.055 -13619.033 -30117.552 9.0274417e-10 0.045588231 1.8658737e-09 -74.711411 -13440.962 -13440.94 -29723.713 8.9093923e-10 0.044992086 1.8414742e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 10 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6846926 -1.5496215 -2.3066699) to (2.6846926 1.5496215 2.3066699) with tilt (-9.7832738e-16 -2.0231677e-05 -2.2050782e-14) triclinic box = (-2.6846926 -1.5500075 -2.3066699) to (2.6846926 1.5500075 2.3066699) with tilt (-9.7832738e-16 -2.0231677e-05 -2.2050782e-14) triclinic box = (-2.6846926 -1.5500075 -2.3072444) to (2.6846926 1.5500075 2.3072444) with tilt (-9.7832738e-16 -2.0231677e-05 -2.2050782e-14) triclinic box = (-2.6846926 -1.5500075 -2.3072444) to (2.6846926 1.5500075 2.3072444) with tilt (-9.7857105e-16 -2.0231677e-05 -2.2050782e-14) triclinic box = (-2.6846926 -1.5500075 -2.3072444) to (2.6846926 1.5500075 2.3072444) with tilt (-9.7857105e-16 -2.0236716e-05 -2.2050782e-14) triclinic box = (-2.6846926 -1.5500075 -2.3072444) to (2.6846926 1.5500075 2.3072444) with tilt (-9.7857105e-16 -2.0236716e-05 -2.2056274e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30541553 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011956468 estimated relative force accuracy = 3.6006548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.20993545 -3.2397247 -14494.424 -14494.359 -32156.42 1.0952762e-09 0.043658683 2.2202898e-09 -74.709828 -14304.884 -14304.82 -31735.919 1.0809536e-09 0.04308777 2.1912556e-09 Loop time of 6.41e-07 on 1 procs for 0 steps with 10 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7314 Ave neighs/atom = 731.4 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6853611 -1.5500075 -2.3072444) to (2.6853611 1.5500075 2.3072444) with tilt (-9.7857105e-16 -2.0236716e-05 -2.2056274e-14) triclinic box = (-2.6853611 -1.5503934 -2.3072444) to (2.6853611 1.5503934 2.3072444) with tilt (-9.7857105e-16 -2.0236716e-05 -2.2056274e-14) triclinic box = (-2.6853611 -1.5503934 -2.3078189) to (2.6853611 1.5503934 2.3078189) with tilt (-9.7857105e-16 -2.0236716e-05 -2.2056274e-14) triclinic box = (-2.6853611 -1.5503934 -2.3078189) to (2.6853611 1.5503934 2.3078189) with tilt (-9.7881472e-16 -2.0236716e-05 -2.2056274e-14) triclinic box = (-2.6853611 -1.5503934 -2.3078189) to (2.6853611 1.5503934 2.3078189) with tilt (-9.7881472e-16 -2.0241755e-05 -2.2056274e-14) triclinic box = (-2.6853611 -1.5503934 -2.3078189) to (2.6853611 1.5503934 2.3078189) with tilt (-9.7881472e-16 -2.0241755e-05 -2.2061766e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30540337 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011962979 estimated relative force accuracy = 3.6026156e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.22293457 -3.2396491 -15364.641 -15364.604 -34189.941 1.1879324e-09 0.048957499 2.515114e-09 -74.708085 -15163.722 -15163.685 -33742.848 1.1723981e-09 0.048317295 2.4822245e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 10 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6860296 -1.5503934 -2.3078189) to (2.6860296 1.5503934 2.3078189) with tilt (-9.7881472e-16 -2.0241755e-05 -2.2061766e-14) triclinic box = (-2.6860296 -1.5507794 -2.3078189) to (2.6860296 1.5507794 2.3078189) with tilt (-9.7881472e-16 -2.0241755e-05 -2.2061766e-14) triclinic box = (-2.6860296 -1.5507794 -2.3083934) to (2.6860296 1.5507794 2.3083934) with tilt (-9.7881472e-16 -2.0241755e-05 -2.2061766e-14) triclinic box = (-2.6860296 -1.5507794 -2.3083934) to (2.6860296 1.5507794 2.3083934) with tilt (-9.7905838e-16 -2.0241755e-05 -2.2061766e-14) triclinic box = (-2.6860296 -1.5507794 -2.3083934) to (2.6860296 1.5507794 2.3083934) with tilt (-9.7905838e-16 -2.0246794e-05 -2.2061766e-14) triclinic box = (-2.6860296 -1.5507794 -2.3083934) to (2.6860296 1.5507794 2.3083934) with tilt (-9.7905838e-16 -2.0246794e-05 -2.2067258e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30539122 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011969496 estimated relative force accuracy = 3.6045781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.2359334 -3.239569 -16230.482 -16230.468 -36218.345 1.1755297e-09 0.041348841 2.1645446e-09 -74.706236 -16018.24 -16018.226 -35744.728 1.1601576e-09 0.040808133 2.1362394e-09 Loop time of 7.81e-07 on 1 procs for 0 steps with 10 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6866981 -1.5507794 -2.3083934) to (2.6866981 1.5507794 2.3083934) with tilt (-9.7905838e-16 -2.0246794e-05 -2.2067258e-14) triclinic box = (-2.6866981 -1.5511653 -2.3083934) to (2.6866981 1.5511653 2.3083934) with tilt (-9.7905838e-16 -2.0246794e-05 -2.2067258e-14) triclinic box = (-2.6866981 -1.5511653 -2.3089679) to (2.6866981 1.5511653 2.3089679) with tilt (-9.7905838e-16 -2.0246794e-05 -2.2067258e-14) triclinic box = (-2.6866981 -1.5511653 -2.3089679) to (2.6866981 1.5511653 2.3089679) with tilt (-9.7930205e-16 -2.0246794e-05 -2.2067258e-14) triclinic box = (-2.6866981 -1.5511653 -2.3089679) to (2.6866981 1.5511653 2.3089679) with tilt (-9.7930205e-16 -2.0251833e-05 -2.2067258e-14) triclinic box = (-2.6866981 -1.5511653 -2.3089679) to (2.6866981 1.5511653 2.3089679) with tilt (-9.7930205e-16 -2.0251833e-05 -2.207275e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30537907 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011976018 estimated relative force accuracy = 3.6065424e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.24893248 -3.2394832 -17091.82 -17091.819 -38239.846 1.2255638e-09 0.033871131 2.7629683e-09 -74.704257 -16868.314 -16868.314 -37739.794 1.2095374e-09 0.033428208 2.7268377e-09 Loop time of 7.51e-07 on 1 procs for 0 steps with 10 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.6873666 -1.5511653 -2.3089679) to (2.6873666 1.5511653 2.3089679) with tilt (-9.7930205e-16 -2.0251833e-05 -2.207275e-14) triclinic box = (-2.6873666 -1.5515513 -2.3089679) to (2.6873666 1.5515513 2.3089679) with tilt (-9.7930205e-16 -2.0251833e-05 -2.207275e-14) triclinic box = (-2.6873666 -1.5515513 -2.3095425) to (2.6873666 1.5515513 2.3095425) with tilt (-9.7930205e-16 -2.0251833e-05 -2.207275e-14) triclinic box = (-2.6873666 -1.5515513 -2.3095425) to (2.6873666 1.5515513 2.3095425) with tilt (-9.7954572e-16 -2.0251833e-05 -2.207275e-14) triclinic box = (-2.6873666 -1.5515513 -2.3095425) to (2.6873666 1.5515513 2.3095425) with tilt (-9.7954572e-16 -2.0256872e-05 -2.207275e-14) triclinic box = (-2.6873666 -1.5515513 -2.3095425) to (2.6873666 1.5515513 2.3095425) with tilt (-9.7954572e-16 -2.0256872e-05 -2.2078243e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30536692 grid = 9 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00011982547 estimated relative force accuracy = 3.6085085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5814 576 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 698 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 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 698 0.2619302 -3.2393825 -17940.883 -17940.879 -40256.452 1.0389822e-09 0.035510731 2.4367734e-09 -74.701936 -17706.275 -17706.271 -39730.029 1.0253957e-09 0.035046367 2.4049084e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 10 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 729 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 430.63686178813020433 found at scale 1 at step number 0 Changing box ... triclinic box = (-2.6739966 -1.5515513 -2.3095425) to (2.6739966 1.5515513 2.3095425) with tilt (-9.7954572e-16 -2.0256872e-05 -2.2078243e-14) triclinic box = (-2.6739966 -1.5438321 -2.3095425) to (2.6739966 1.5438321 2.3095425) with tilt (-9.7954572e-16 -2.0256872e-05 -2.2078243e-14) triclinic box = (-2.6739966 -1.5438321 -2.2980522) to (2.6739966 1.5438321 2.2980522) with tilt (-9.7954572e-16 -2.0256872e-05 -2.2078243e-14) triclinic box = (-2.6739966 -1.5438321 -2.2980522) to (2.6739966 1.5438321 2.2980522) with tilt (-9.7467236e-16 -2.0256872e-05 -2.2078243e-14) triclinic box = (-2.6739966 -1.5438321 -2.2980522) to (2.6739966 1.5438321 2.2980522) with tilt (-9.7467236e-16 -2.0156092e-05 -2.2078243e-14) triclinic box = (-2.6739966 -1.5438321 -2.2980522) to (2.6739966 1.5438321 2.2980522) with tilt (-9.7467236e-16 -2.0156092e-05 -2.1968401e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30129782 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016055445 estimated relative force accuracy = 4.8350497e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 698 Per MPI rank memory allocation (min/avg/max) = 8.012 | 8.012 | 8.012 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 698 0 -3.2403021 76.759144 76.833986 1155.4353 1.2827315e-09 0.058270427 3.0782087e-09 -74.723141 75.755385 75.829249 1140.326 1.2659576e-09 0.05750844 3.0379557e-09 701 0 -3.2403023 47.027334 47.05378 961.6413 1.1275021e-09 0.048302737 2.7115121e-09 -74.723146 46.41237 46.43847 949.06618 1.1127581e-09 0.047671095 2.6760544e-09 Loop time of 0.00943449 on 1 procs for 3 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.7231411029341 -74.7231456646679 -74.7231456646679 Force two-norm initial, final = 1.2658362 1.0510887 Force max component initial, final = 1.2602643 1.0485734 Final line search alpha, max atom move = 9.3132492e-08 9.765625e-08 Iterations, force evaluations = 3 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0034647 | 0.0034647 | 0.0034647 | 0.0 | 36.72 Bond | 8.958e-06 | 8.958e-06 | 8.958e-06 | 0.0 | 0.09 Kspace | 0.001906 | 0.001906 | 0.001906 | 0.0 | 20.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041281 | 0.00041281 | 0.00041281 | 0.0 | 4.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.52e-06 | 4.52e-06 | 4.52e-06 | 0.0 | 0.05 Other | | 0.003638 | | | 38.56 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 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) = 0.30129743 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016055719 estimated relative force accuracy = 4.8351322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 701 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) = 6.887 | 6.887 | 6.887 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 701 0.0033951733 -3.2403023 47.027196 47.053644 959.90248 1.1910934e-09 0.047641904 2.3650147e-09 -74.723146 46.412234 46.438336 947.35009 1.1755178e-09 0.047018904 2.334088e-09 702 0.0034356411 -3.2403023 47.124485 47.164817 963.92643 1.1766845e-09 0.056951839 2.0266457e-09 -74.723146 46.508251 46.548056 951.32142 1.1612973e-09 0.056207095 2.0001438e-09 Loop time of 0.000853675 on 1 procs for 1 steps with 10 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -74.7231456665388 -74.7231456665388 -74.7231458830753 Force two-norm initial, final = 0.21898135 0.21900113 Force max component initial, final = 0.078294558 0.079227766 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 | 0.00048772 | 0.00048772 | 0.00048772 | 0.0 | 57.13 Bond | 1.422e-06 | 1.422e-06 | 1.422e-06 | 0.0 | 0.17 Kspace | 0.00026663 | 0.00026663 | 0.00026663 | 0.0 | 31.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.7336e-05 | 6.7336e-05 | 6.7336e-05 | 0.0 | 7.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.057e-05 | | | 3.58 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4614 ave 4614 max 4614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7398 Ave neighs/atom = 739.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (5.34800297014373, 0.0, 0.0) Angstrom Relaxed b = (-6.7731837955525e-16, 3.08766990426484, 0.0) Angstrom Relaxed c = (-2.01472130455161e-05, -2.18126982072305e-14, 4.59623364874107) Angstrom Energy per atom = -3.24030226185286 eV/atom ====================================== 5.34800297014373 3.08766990426484 4.59623364874107 -6.7731837955525e-16 -2.01472130455161e-05 -2.18126982072305e-14 -3.24030226185286 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30129743 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00016055719 estimated relative force accuracy = 4.8351322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4845 512 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:01 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