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 = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 216 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 9 = max dihedrals/atom reading bonds ... 288 bonds reading angles ... 576 angles reading dihedrals ... 864 dihedrals Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 16 = max # of 1-4 neighbors 20 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.011 seconds Changing box ... triclinic box = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) with tilt (0 0 0) 216 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 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 20 = max # of special neighbors special bonds CPU = 0.000 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-7.3326525 -8.5096 -5.4052) to (7.3326525 8.5096 5.4052) with tilt (0 0 0) triclinic box = (-7.3326525 -8.467052 -5.4052) to (7.3326525 8.467052 5.4052) with tilt (0 0 0) triclinic box = (-7.3326525 -8.467052 -5.378174) to (7.3326525 8.467052 5.378174) with tilt (0 0 0) triclinic box = (-7.3326525 -8.467052 -5.378174) to (7.3326525 8.467052 5.378174) with tilt (0 0 0) triclinic box = (-7.3326525 -8.467052 -5.378174) to (7.3326525 8.467052 5.378174) with tilt (0 0 0) triclinic box = (-7.3326525 -8.467052 -5.378174) to (7.3326525 8.467052 5.378174) 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) = 0.29171004 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022239132 estimated relative force accuracy = 6.6972485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 3 3 2 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 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.24945242 -3.8294601 10296.559 10564.197 -2114.2204 176.0313 136.44203 -20.950914 -88.30945 10161.914 10426.051 -2086.5733 173.72939 134.65781 -20.676945 Loop time of 2.064e-06 on 1 procs for 0 steps with 216 atoms 48.4% 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 | | 2.064e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99072 ave 99072 max 99072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99072 Ave neighs/atom = 458.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3344949 -8.467052 -5.378174) to (7.3344949 8.467052 5.378174) with tilt (0 0 0) triclinic box = (-7.3344949 -8.4691794 -5.378174) to (7.3344949 8.4691794 5.378174) with tilt (0 0 0) triclinic box = (-7.3344949 -8.4691794 -5.3795253) to (7.3344949 8.4691794 5.3795253) with tilt (0 0 0) triclinic box = (-7.3344949 -8.4691794 -5.3795253) to (7.3344949 8.4691794 5.3795253) with tilt (0 0 0) triclinic box = (-7.3344949 -8.4691794 -5.3795253) to (7.3344949 8.4691794 5.3795253) with tilt (0 0 0) triclinic box = (-7.3344949 -8.4691794 -5.3795253) to (7.3344949 8.4691794 5.3795253) 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) = 0.29169752 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022254427 estimated relative force accuracy = 6.7018547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.25366466 -3.829493 9452.7901 9720.382 -2971.7044 175.95756 136.36303 -20.893859 -88.310207 9329.1785 9593.2712 -2932.8442 173.65661 134.57985 -20.620636 Loop time of 8.82e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 457.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3363373 -8.4691794 -5.3795253) to (7.3363373 8.4691794 5.3795253) with tilt (0 0 0) triclinic box = (-7.3363373 -8.4713068 -5.3795253) to (7.3363373 8.4713068 5.3795253) with tilt (0 0 0) triclinic box = (-7.3363373 -8.4713068 -5.3808766) to (7.3363373 8.4713068 5.3808766) with tilt (0 0 0) triclinic box = (-7.3363373 -8.4713068 -5.3808766) to (7.3363373 8.4713068 5.3808766) with tilt (0 0 0) triclinic box = (-7.3363373 -8.4713068 -5.3808766) to (7.3363373 8.4713068 5.3808766) with tilt (0 0 0) triclinic box = (-7.3363373 -8.4713068 -5.3808766) to (7.3363373 8.4713068 5.3808766) 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) = 0.291685 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022269732 estimated relative force accuracy = 6.7064635e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.25787773 -3.8295205 8609.9021 8877.351 -3828.1872 175.88732 136.30806 -20.911122 -88.310841 8497.3127 8761.2643 -3778.127 173.58729 134.5256 -20.637673 Loop time of 8.82e-07 on 1 procs for 0 steps with 216 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 457.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3381796 -8.4713068 -5.3808766) to (7.3381796 8.4713068 5.3808766) with tilt (0 0 0) triclinic box = (-7.3381796 -8.4734342 -5.3808766) to (7.3381796 8.4734342 5.3808766) with tilt (0 0 0) triclinic box = (-7.3381796 -8.4734342 -5.3822279) to (7.3381796 8.4734342 5.3822279) with tilt (0 0 0) triclinic box = (-7.3381796 -8.4734342 -5.3822279) to (7.3381796 8.4734342 5.3822279) with tilt (0 0 0) triclinic box = (-7.3381796 -8.4734342 -5.3822279) to (7.3381796 8.4734342 5.3822279) with tilt (0 0 0) triclinic box = (-7.3381796 -8.4734342 -5.3822279) to (7.3381796 8.4734342 5.3822279) 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) = 0.29167247 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022285045 estimated relative force accuracy = 6.7110751e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.26209089 -3.8295453 7767.5757 8034.9096 -4683.9466 175.79933 136.24794 -20.893886 -88.311413 7666.0012 7929.8393 -4622.6958 173.50045 134.46626 -20.620662 Loop time of 7.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 457.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.340022 -8.4734342 -5.3822279) to (7.340022 8.4734342 5.3822279) with tilt (0 0 0) triclinic box = (-7.340022 -8.4755616 -5.3822279) to (7.340022 8.4755616 5.3822279) with tilt (0 0 0) triclinic box = (-7.340022 -8.4755616 -5.3835792) to (7.340022 8.4755616 5.3835792) with tilt (0 0 0) triclinic box = (-7.340022 -8.4755616 -5.3835792) to (7.340022 8.4755616 5.3835792) with tilt (0 0 0) triclinic box = (-7.340022 -8.4755616 -5.3835792) to (7.340022 8.4755616 5.3835792) with tilt (0 0 0) triclinic box = (-7.340022 -8.4755616 -5.3835792) to (7.340022 8.4755616 5.3835792) 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) = 0.29008117 grid = 20 24 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00025517888 estimated relative force accuracy = 7.6846362e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18414 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.7 | 14.7 | 14.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.26630434 -3.8295645 6926.6357 7193.8657 -5538.558 175.72919 136.19456 -20.871486 -88.311857 6836.0579 7099.7934 -5466.1318 173.43123 134.41358 -20.598555 Loop time of 8.11e-07 on 1 procs for 0 steps with 216 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 | | 8.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 457.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3418644 -8.4755616 -5.3835792) to (7.3418644 8.4755616 5.3835792) with tilt (0 0 0) triclinic box = (-7.3418644 -8.477689 -5.3835792) to (7.3418644 8.477689 5.3835792) with tilt (0 0 0) triclinic box = (-7.3418644 -8.477689 -5.3849305) to (7.3418644 8.477689 5.3849305) with tilt (0 0 0) triclinic box = (-7.3418644 -8.477689 -5.3849305) to (7.3418644 8.477689 5.3849305) with tilt (0 0 0) triclinic box = (-7.3418644 -8.477689 -5.3849305) to (7.3418644 8.477689 5.3849305) with tilt (0 0 0) triclinic box = (-7.3418644 -8.477689 -5.3849305) to (7.3418644 8.477689 5.3849305) 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) = 0.29164743 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022315698 estimated relative force accuracy = 6.7203062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.27051781 -3.8295782 6085.8492 6352.971 -6392.6643 175.65472 136.12275 -20.85168 -88.312172 6006.2662 6269.8949 -6309.0691 173.35773 134.34271 -20.579008 Loop time of 9.51e-07 on 1 procs for 0 steps with 216 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 | | 9.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3437068 -8.477689 -5.3849305) to (7.3437068 8.477689 5.3849305) with tilt (0 0 0) triclinic box = (-7.3437068 -8.4798164 -5.3849305) to (7.3437068 8.4798164 5.3849305) with tilt (0 0 0) triclinic box = (-7.3437068 -8.4798164 -5.3862818) to (7.3437068 8.4798164 5.3862818) with tilt (0 0 0) triclinic box = (-7.3437068 -8.4798164 -5.3862818) to (7.3437068 8.4798164 5.3862818) with tilt (0 0 0) triclinic box = (-7.3437068 -8.4798164 -5.3862818) to (7.3437068 8.4798164 5.3862818) with tilt (0 0 0) triclinic box = (-7.3437068 -8.4798164 -5.3862818) to (7.3437068 8.4798164 5.3862818) 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) = 0.29163492 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022331038 estimated relative force accuracy = 6.7249257e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.27473161 -3.8295876 5246.223 5513.2651 -7245.6066 175.57804 136.07232 -20.847965 -88.312389 5177.6195 5441.1697 -7150.8578 173.28205 134.29294 -20.575342 Loop time of 7.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3455491 -8.4798164 -5.3862818) to (7.3455491 8.4798164 5.3862818) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3862818) to (7.3455491 8.4819438 5.3862818) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) 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) = 0.2916224 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022346387 estimated relative force accuracy = 6.729548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.27894592 -3.8295918 4407.7188 4674.6279 -8097.868 175.49997 136.00579 -20.817685 -88.312486 4350.0802 4613.499 -7991.9744 173.20501 134.22728 -20.545457 Loop time of 7.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3473915 -8.4819438 -5.3876331) to (7.3473915 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3473915 -8.4840712 -5.3876331) to (7.3473915 8.4840712 5.3876331) with tilt (0 0 0) triclinic box = (-7.3473915 -8.4840712 -5.3889844) to (7.3473915 8.4840712 5.3889844) with tilt (0 0 0) triclinic box = (-7.3473915 -8.4840712 -5.3889844) to (7.3473915 8.4840712 5.3889844) with tilt (0 0 0) triclinic box = (-7.3473915 -8.4840712 -5.3889844) to (7.3473915 8.4840712 5.3889844) with tilt (0 0 0) triclinic box = (-7.3473915 -8.4840712 -5.3889844) to (7.3473915 8.4840712 5.3889844) 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) = 0.29160988 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022361744 estimated relative force accuracy = 6.7341729e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.28316005 -3.8295912 3569.9032 3836.7309 -8949.0144 175.4295 135.95575 -20.807688 -88.312471 3523.2206 3786.559 -8831.9905 173.13546 134.17789 -20.535591 Loop time of 1.432e-06 on 1 procs for 0 steps with 216 atoms 209.5% 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 | | 1.432e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3492339 -8.4840712 -5.3889844) to (7.3492339 8.4840712 5.3889844) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3889844) to (7.3492339 8.4861986 5.3889844) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3903357) to (7.3492339 8.4861986 5.3903357) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3903357) to (7.3492339 8.4861986 5.3903357) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3903357) to (7.3492339 8.4861986 5.3903357) with tilt (0 0 0) triclinic box = (-7.3492339 -8.4861986 -5.3903357) to (7.3492339 8.4861986 5.3903357) 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) = 0.29159737 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022377111 estimated relative force accuracy = 6.7388005e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.28737468 -3.8295838 2733.1669 2999.8696 -9798.9101 175.38833 135.92074 -20.844506 -88.312301 2697.426 2960.6411 -9670.7724 173.09483 134.14334 -20.571928 Loop time of 7.42e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3510763 -8.4861986 -5.3903357) to (7.3510763 8.4861986 5.3903357) with tilt (0 0 0) triclinic box = (-7.3510763 -8.488326 -5.3903357) to (7.3510763 8.488326 5.3903357) with tilt (0 0 0) triclinic box = (-7.3510763 -8.488326 -5.391687) to (7.3510763 8.488326 5.391687) with tilt (0 0 0) triclinic box = (-7.3510763 -8.488326 -5.391687) to (7.3510763 8.488326 5.391687) with tilt (0 0 0) triclinic box = (-7.3510763 -8.488326 -5.391687) to (7.3510763 8.488326 5.391687) with tilt (0 0 0) triclinic box = (-7.3510763 -8.488326 -5.391687) to (7.3510763 8.488326 5.391687) 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) = 0.29158485 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022392486 estimated relative force accuracy = 6.7434308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.29158946 -3.8295733 1897.2009 2163.7761 -10648.275 175.25942 135.82397 -20.772352 -88.312059 1872.3917 2135.481 -10509.03 172.9676 134.04784 -20.500718 Loop time of 7.62e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3529186 -8.488326 -5.391687) to (7.3529186 8.488326 5.391687) with tilt (0 0 0) triclinic box = (-7.3529186 -8.4904534 -5.391687) to (7.3529186 8.4904534 5.391687) with tilt (0 0 0) triclinic box = (-7.3529186 -8.4904534 -5.3930383) to (7.3529186 8.4904534 5.3930383) with tilt (0 0 0) triclinic box = (-7.3529186 -8.4904534 -5.3930383) to (7.3529186 8.4904534 5.3930383) with tilt (0 0 0) triclinic box = (-7.3529186 -8.4904534 -5.3930383) to (7.3529186 8.4904534 5.3930383) with tilt (0 0 0) triclinic box = (-7.3529186 -8.4904534 -5.3930383) to (7.3529186 8.4904534 5.3930383) 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) = 0.29157234 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022407871 estimated relative force accuracy = 6.7480637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.29580405 -3.8295589 1061.8628 1328.3926 -11496.886 175.20916 135.7724 -20.749135 -88.311728 1047.9771 1311.0215 -11346.545 172.918 133.99694 -20.477804 Loop time of 7.31e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98328 ave 98328 max 98328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98328 Ave neighs/atom = 455.22222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.354761 -8.4904534 -5.3930383) to (7.354761 8.4904534 5.3930383) with tilt (0 0 0) triclinic box = (-7.354761 -8.4925808 -5.3930383) to (7.354761 8.4925808 5.3930383) with tilt (0 0 0) triclinic box = (-7.354761 -8.4925808 -5.3943896) to (7.354761 8.4925808 5.3943896) with tilt (0 0 0) triclinic box = (-7.354761 -8.4925808 -5.3943896) to (7.354761 8.4925808 5.3943896) with tilt (0 0 0) triclinic box = (-7.354761 -8.4925808 -5.3943896) to (7.354761 8.4925808 5.3943896) with tilt (0 0 0) triclinic box = (-7.354761 -8.4925808 -5.3943896) to (7.354761 8.4925808 5.3943896) 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) = 0.29155983 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022423264 estimated relative force accuracy = 6.7526993e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.30001915 -3.8295378 227.72866 494.11983 -12344.429 175.13467 135.70132 -20.733795 -88.31124 224.75071 487.65836 -12183.004 172.84448 133.92679 -20.462664 Loop time of 8.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98076 ave 98076 max 98076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98076 Ave neighs/atom = 454.05556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3566034 -8.4925808 -5.3943896) to (7.3566034 8.4925808 5.3943896) with tilt (0 0 0) triclinic box = (-7.3566034 -8.4947082 -5.3943896) to (7.3566034 8.4947082 5.3943896) with tilt (0 0 0) triclinic box = (-7.3566034 -8.4947082 -5.3957409) to (7.3566034 8.4947082 5.3957409) with tilt (0 0 0) triclinic box = (-7.3566034 -8.4947082 -5.3957409) to (7.3566034 8.4947082 5.3957409) with tilt (0 0 0) triclinic box = (-7.3566034 -8.4947082 -5.3957409) to (7.3566034 8.4947082 5.3957409) with tilt (0 0 0) triclinic box = (-7.3566034 -8.4947082 -5.3957409) to (7.3566034 8.4947082 5.3957409) 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) = 0.29154732 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022438666 estimated relative force accuracy = 6.7573376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.30423412 -3.8295124 -605.69773 -339.42362 -13191.115 175.03859 135.64342 -20.726735 -88.310655 -597.77718 -334.98507 -13018.618 172.74966 133.86964 -20.455697 Loop time of 7.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3584458 -8.4947082 -5.3957409) to (7.3584458 8.4947082 5.3957409) with tilt (0 0 0) triclinic box = (-7.3584458 -8.4968356 -5.3957409) to (7.3584458 8.4968356 5.3957409) with tilt (0 0 0) triclinic box = (-7.3584458 -8.4968356 -5.3970922) to (7.3584458 8.4968356 5.3970922) with tilt (0 0 0) triclinic box = (-7.3584458 -8.4968356 -5.3970922) to (7.3584458 8.4968356 5.3970922) with tilt (0 0 0) triclinic box = (-7.3584458 -8.4968356 -5.3970922) to (7.3584458 8.4968356 5.3970922) with tilt (0 0 0) triclinic box = (-7.3584458 -8.4968356 -5.3970922) to (7.3584458 8.4968356 5.3970922) 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) = 0.2915348 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022454077 estimated relative force accuracy = 6.7619786e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.30844869 -3.8294788 -1438.3081 -1172.0853 -14032.708 174.97325 135.57974 -20.691812 -88.309879 -1419.4997 -1156.7583 -13849.206 172.68518 133.8068 -20.42123 Loop time of 7.51e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3602881 -8.4968356 -5.3970922) to (7.3602881 8.4968356 5.3970922) with tilt (0 0 0) triclinic box = (-7.3602881 -8.498963 -5.3970922) to (7.3602881 8.498963 5.3970922) with tilt (0 0 0) triclinic box = (-7.3602881 -8.498963 -5.3984435) to (7.3602881 8.498963 5.3984435) with tilt (0 0 0) triclinic box = (-7.3602881 -8.498963 -5.3984435) to (7.3602881 8.498963 5.3984435) with tilt (0 0 0) triclinic box = (-7.3602881 -8.498963 -5.3984435) to (7.3602881 8.498963 5.3984435) with tilt (0 0 0) triclinic box = (-7.3602881 -8.498963 -5.3984435) to (7.3602881 8.498963 5.3984435) 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) = 0.2915223 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022469497 estimated relative force accuracy = 6.7666223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.31266426 -3.8294432 -2269.9166 -2003.8136 -14877.554 174.90275 135.52915 -20.69176 -88.309058 -2240.2335 -1977.6102 -14683.004 172.6156 133.75687 -20.42118 Loop time of 8.41e-07 on 1 procs for 0 steps with 216 atoms 237.8% 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 | | 8.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3621305 -8.498963 -5.3984435) to (7.3621305 8.498963 5.3984435) with tilt (0 0 0) triclinic box = (-7.3621305 -8.5010904 -5.3984435) to (7.3621305 8.5010904 5.3984435) with tilt (0 0 0) triclinic box = (-7.3621305 -8.5010904 -5.3997948) to (7.3621305 8.5010904 5.3997948) with tilt (0 0 0) triclinic box = (-7.3621305 -8.5010904 -5.3997948) to (7.3621305 8.5010904 5.3997948) with tilt (0 0 0) triclinic box = (-7.3621305 -8.5010904 -5.3997948) to (7.3621305 8.5010904 5.3997948) with tilt (0 0 0) triclinic box = (-7.3621305 -8.5010904 -5.3997948) to (7.3621305 8.5010904 5.3997948) 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) = 0.29150979 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022484926 estimated relative force accuracy = 6.7712686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.31688049 -3.8294027 -3100.6108 -2834.6324 -15721.659 174.88379 135.4903 -20.664886 -88.308124 -3060.065 -2797.5647 -15516.071 172.59688 133.71853 -20.394657 Loop time of 7.52e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3639729 -8.5010904 -5.3997948) to (7.3639729 8.5010904 5.3997948) with tilt (0 0 0) triclinic box = (-7.3639729 -8.5032178 -5.3997948) to (7.3639729 8.5032178 5.3997948) with tilt (0 0 0) triclinic box = (-7.3639729 -8.5032178 -5.4011461) to (7.3639729 8.5032178 5.4011461) with tilt (0 0 0) triclinic box = (-7.3639729 -8.5032178 -5.4011461) to (7.3639729 8.5032178 5.4011461) with tilt (0 0 0) triclinic box = (-7.3639729 -8.5032178 -5.4011461) to (7.3639729 8.5032178 5.4011461) with tilt (0 0 0) triclinic box = (-7.3639729 -8.5032178 -5.4011461) to (7.3639729 8.5032178 5.4011461) 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) = 0.29149728 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022500363 estimated relative force accuracy = 6.7759176e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.32109651 -3.8293566 -3930.2581 -3664.3974 -16564.786 174.73255 135.39953 -20.652467 -88.307063 -3878.8631 -3616.4791 -16348.173 172.44762 133.62895 -20.3824 Loop time of 8.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3658153 -8.5032178 -5.4011461) to (7.3658153 8.5032178 5.4011461) with tilt (0 0 0) triclinic box = (-7.3658153 -8.5053452 -5.4011461) to (7.3658153 8.5053452 5.4011461) with tilt (0 0 0) triclinic box = (-7.3658153 -8.5053452 -5.4024974) to (7.3658153 8.5053452 5.4024974) with tilt (0 0 0) triclinic box = (-7.3658153 -8.5053452 -5.4024974) to (7.3658153 8.5053452 5.4024974) with tilt (0 0 0) triclinic box = (-7.3658153 -8.5053452 -5.4024974) to (7.3658153 8.5053452 5.4024974) with tilt (0 0 0) triclinic box = (-7.3658153 -8.5053452 -5.4024974) to (7.3658153 8.5053452 5.4024974) 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) = 0.28990152 grid = 20 24 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00025768921 estimated relative force accuracy = 7.760234e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18414 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.7 | 14.7 | 14.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.3253117 -3.8293063 -4758.9021 -4493.1245 -17406.757 174.7036 135.34372 -20.623282 -88.305902 -4696.6712 -4434.3691 -17179.134 172.41905 133.57386 -20.353597 Loop time of 7.82e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3676576 -8.5053452 -5.4024974) to (7.3676576 8.5053452 5.4024974) with tilt (0 0 0) triclinic box = (-7.3676576 -8.5074726 -5.4024974) to (7.3676576 8.5074726 5.4024974) with tilt (0 0 0) triclinic box = (-7.3676576 -8.5074726 -5.4038487) to (7.3676576 8.5074726 5.4038487) with tilt (0 0 0) triclinic box = (-7.3676576 -8.5074726 -5.4038487) to (7.3676576 8.5074726 5.4038487) with tilt (0 0 0) triclinic box = (-7.3676576 -8.5074726 -5.4038487) to (7.3676576 8.5074726 5.4038487) with tilt (0 0 0) triclinic box = (-7.3676576 -8.5074726 -5.4038487) to (7.3676576 8.5074726 5.4038487) 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) = 0.29147227 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022531266 estimated relative force accuracy = 6.7852237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.32952807 -3.829241 -5584.9726 -5319.2495 -18247.719 174.60884 135.28982 -20.617804 -88.304395 -5511.9394 -5249.6911 -18009.098 172.32553 133.52067 -20.34819 Loop time of 7.72e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3695 -8.5074726 -5.4038487) to (7.3695 8.5074726 5.4038487) with tilt (0 0 0) triclinic box = (-7.3695 -8.5096 -5.4038487) to (7.3695 8.5096 5.4038487) with tilt (0 0 0) triclinic box = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) with tilt (0 0 0) triclinic box = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) with tilt (0 0 0) triclinic box = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) with tilt (0 0 0) triclinic box = (-7.3695 -8.5096 -5.4052) to (7.3695 8.5096 5.4052) 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) = 0.28987588 grid = 20 24 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00025804941 estimated relative force accuracy = 7.7710815e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18414 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.7 | 14.7 | 14.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.33374434 -3.8291806 -6412.0912 -6146.5317 -19087.945 174.51835 135.2193 -20.602511 -88.303003 -6328.242 -6066.1552 -18838.337 172.23622 133.45107 -20.333097 Loop time of 7.62e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3713424 -8.5096 -5.4052) to (7.3713424 8.5096 5.4052) with tilt (0 0 0) triclinic box = (-7.3713424 -8.5117274 -5.4052) to (7.3713424 8.5117274 5.4052) with tilt (0 0 0) triclinic box = (-7.3713424 -8.5117274 -5.4065513) to (7.3713424 8.5117274 5.4065513) with tilt (0 0 0) triclinic box = (-7.3713424 -8.5117274 -5.4065513) to (7.3713424 8.5117274 5.4065513) with tilt (0 0 0) triclinic box = (-7.3713424 -8.5117274 -5.4065513) to (7.3713424 8.5117274 5.4065513) with tilt (0 0 0) triclinic box = (-7.3713424 -8.5117274 -5.4065513) to (7.3713424 8.5117274 5.4065513) 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) = 0.29144726 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022562203 estimated relative force accuracy = 6.7945405e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.33796095 -3.8291124 -7238.0727 -6972.4844 -19925.681 174.54919 135.66673 -20.875997 -88.301431 -7143.4224 -6881.3071 -19665.118 172.26666 133.89265 -20.603007 Loop time of 1.263e-06 on 1 procs for 0 steps with 216 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.263e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3731848 -8.5117274 -5.4065513) to (7.3731848 8.5117274 5.4065513) with tilt (0 0 0) triclinic box = (-7.3731848 -8.5138548 -5.4065513) to (7.3731848 8.5138548 5.4065513) with tilt (0 0 0) triclinic box = (-7.3731848 -8.5138548 -5.4079026) to (7.3731848 8.5138548 5.4079026) with tilt (0 0 0) triclinic box = (-7.3731848 -8.5138548 -5.4079026) to (7.3731848 8.5138548 5.4079026) with tilt (0 0 0) triclinic box = (-7.3731848 -8.5138548 -5.4079026) to (7.3731848 8.5138548 5.4079026) with tilt (0 0 0) triclinic box = (-7.3731848 -8.5138548 -5.4079026) to (7.3731848 8.5138548 5.4079026) 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) = 0.29143476 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022577685 estimated relative force accuracy = 6.7992029e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.34217761 -3.8290414 -8063.4399 -7798.0479 -20763.379 174.37745 135.09769 -20.562501 -88.299794 -7957.9964 -7696.0749 -20491.862 172.09717 133.33106 -20.293611 Loop time of 9.91e-07 on 1 procs for 0 steps with 216 atoms 302.7% 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 | | 9.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3750271 -8.5138548 -5.4079026) to (7.3750271 8.5138548 5.4079026) with tilt (0 0 0) triclinic box = (-7.3750271 -8.5159822 -5.4079026) to (7.3750271 8.5159822 5.4079026) with tilt (0 0 0) triclinic box = (-7.3750271 -8.5159822 -5.4092539) to (7.3750271 8.5159822 5.4092539) with tilt (0 0 0) triclinic box = (-7.3750271 -8.5159822 -5.4092539) to (7.3750271 8.5159822 5.4092539) with tilt (0 0 0) triclinic box = (-7.3750271 -8.5159822 -5.4092539) to (7.3750271 8.5159822 5.4092539) with tilt (0 0 0) triclinic box = (-7.3750271 -8.5159822 -5.4092539) to (7.3750271 8.5159822 5.4092539) 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) = 0.29142226 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022593176 estimated relative force accuracy = 6.803868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.34639449 -3.8289668 -8888.1514 -8622.8923 -21601.292 174.30104 135.05789 -20.553386 -88.298073 -8771.9235 -8510.133 -21318.818 172.02175 133.29178 -20.284615 Loop time of 7.52e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97212 ave 97212 max 97212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97212 Ave neighs/atom = 450.05556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3768695 -8.5159822 -5.4092539) to (7.3768695 8.5159822 5.4092539) with tilt (0 0 0) triclinic box = (-7.3768695 -8.5181096 -5.4092539) to (7.3768695 8.5181096 5.4092539) with tilt (0 0 0) triclinic box = (-7.3768695 -8.5181096 -5.4106052) to (7.3768695 8.5181096 5.4106052) with tilt (0 0 0) triclinic box = (-7.3768695 -8.5181096 -5.4106052) to (7.3768695 8.5181096 5.4106052) with tilt (0 0 0) triclinic box = (-7.3768695 -8.5181096 -5.4106052) to (7.3768695 8.5181096 5.4106052) with tilt (0 0 0) triclinic box = (-7.3768695 -8.5181096 -5.4106052) to (7.3768695 8.5181096 5.4106052) 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) = 0.29140976 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022608676 estimated relative force accuracy = 6.8085357e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.35061148 -3.828888 -9712.078 -9446.9108 -22438.39 174.2127 134.96611 -20.529924 -88.296255 -9585.0757 -9323.376 -22144.969 171.93456 133.2012 -20.261459 Loop time of 7.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3787119 -8.5181096 -5.4106052) to (7.3787119 8.5181096 5.4106052) with tilt (0 0 0) triclinic box = (-7.3787119 -8.520237 -5.4106052) to (7.3787119 8.520237 5.4106052) with tilt (0 0 0) triclinic box = (-7.3787119 -8.520237 -5.4119565) to (7.3787119 8.520237 5.4119565) with tilt (0 0 0) triclinic box = (-7.3787119 -8.520237 -5.4119565) to (7.3787119 8.520237 5.4119565) with tilt (0 0 0) triclinic box = (-7.3787119 -8.520237 -5.4119565) to (7.3787119 8.520237 5.4119565) with tilt (0 0 0) triclinic box = (-7.3787119 -8.520237 -5.4119565) to (7.3787119 8.520237 5.4119565) 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) = 0.29139726 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022624185 estimated relative force accuracy = 6.8132062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.35482829 -3.8288035 -10535.1 -10270.016 -23274.499 174.15412 134.92067 -20.519945 -88.294307 -10397.335 -10135.718 -22970.144 171.87676 133.15635 -20.251611 Loop time of 8.02e-07 on 1 procs for 0 steps with 216 atoms 249.4% 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 | | 8.02e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3805543 -8.520237 -5.4119565) to (7.3805543 8.520237 5.4119565) with tilt (0 0 0) triclinic box = (-7.3805543 -8.5223644 -5.4119565) to (7.3805543 8.5223644 5.4119565) with tilt (0 0 0) triclinic box = (-7.3805543 -8.5223644 -5.4133078) to (7.3805543 8.5223644 5.4133078) with tilt (0 0 0) triclinic box = (-7.3805543 -8.5223644 -5.4133078) to (7.3805543 8.5223644 5.4133078) with tilt (0 0 0) triclinic box = (-7.3805543 -8.5223644 -5.4133078) to (7.3805543 8.5223644 5.4133078) with tilt (0 0 0) triclinic box = (-7.3805543 -8.5223644 -5.4133078) to (7.3805543 8.5223644 5.4133078) 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) = 0.29138476 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022639703 estimated relative force accuracy = 6.8178793e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.35904568 -3.8287148 -11357.294 -11092.329 -24109.828 174.07318 134.86156 -20.495285 -88.292262 -11208.778 -10947.277 -23794.55 171.79687 133.09801 -20.227274 Loop time of 7.62e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3823966 -8.5223644 -5.4133078) to (7.3823966 8.5223644 5.4133078) with tilt (0 0 0) triclinic box = (-7.3823966 -8.5244918 -5.4133078) to (7.3823966 8.5244918 5.4133078) with tilt (0 0 0) triclinic box = (-7.3823966 -8.5244918 -5.4146591) to (7.3823966 8.5244918 5.4146591) with tilt (0 0 0) triclinic box = (-7.3823966 -8.5244918 -5.4146591) to (7.3823966 8.5244918 5.4146591) with tilt (0 0 0) triclinic box = (-7.3823966 -8.5244918 -5.4146591) to (7.3823966 8.5244918 5.4146591) with tilt (0 0 0) triclinic box = (-7.3823966 -8.5244918 -5.4146591) to (7.3823966 8.5244918 5.4146591) 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) = 0.29137226 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002265523 estimated relative force accuracy = 6.8225551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.36326334 -3.8286206 -12178.627 -11913.759 -24944.247 173.99935 134.79576 -20.479683 -88.290089 -12019.371 -11757.966 -24618.058 171.72401 133.03308 -20.211876 Loop time of 7.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.384239 -8.5244918 -5.4146591) to (7.384239 8.5244918 5.4146591) with tilt (0 0 0) triclinic box = (-7.384239 -8.5266192 -5.4146591) to (7.384239 8.5266192 5.4146591) with tilt (0 0 0) triclinic box = (-7.384239 -8.5266192 -5.4160104) to (7.384239 8.5266192 5.4160104) with tilt (0 0 0) triclinic box = (-7.384239 -8.5266192 -5.4160104) to (7.384239 8.5266192 5.4160104) with tilt (0 0 0) triclinic box = (-7.384239 -8.5266192 -5.4160104) to (7.384239 8.5266192 5.4160104) with tilt (0 0 0) triclinic box = (-7.384239 -8.5266192 -5.4160104) to (7.384239 8.5266192 5.4160104) 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) = 0.29135976 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022670765 estimated relative force accuracy = 6.8272336e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.36748064 -3.8285203 -12998.213 -12733.749 -25777.777 174.18374 134.72128 -20.481439 -88.287775 -12828.239 -12567.233 -25440.688 171.90599 132.95956 -20.213609 Loop time of 8.21e-07 on 1 procs for 0 steps with 216 atoms 365.4% 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 | | 8.21e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3860814 -8.5266192 -5.4160104) to (7.3860814 8.5266192 5.4160104) with tilt (0 0 0) triclinic box = (-7.3860814 -8.5287466 -5.4160104) to (7.3860814 8.5287466 5.4160104) with tilt (0 0 0) triclinic box = (-7.3860814 -8.5287466 -5.4173617) to (7.3860814 8.5287466 5.4173617) with tilt (0 0 0) triclinic box = (-7.3860814 -8.5287466 -5.4173617) to (7.3860814 8.5287466 5.4173617) with tilt (0 0 0) triclinic box = (-7.3860814 -8.5287466 -5.4173617) to (7.3860814 8.5287466 5.4173617) with tilt (0 0 0) triclinic box = (-7.3860814 -8.5287466 -5.4173617) to (7.3860814 8.5287466 5.4173617) 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) = 0.29134727 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002268631 estimated relative force accuracy = 6.8319148e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.37170151 -3.8284137 -13816.571 -13551.891 -26610.414 173.84446 134.67297 -20.43699 -88.285318 -13635.895 -13374.677 -26262.437 171.57114 132.91188 -20.169741 Loop time of 1.102e-06 on 1 procs for 0 steps with 216 atoms 181.5% 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 | | 1.102e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97056 ave 97056 max 97056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97056 Ave neighs/atom = 449.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3879237 -8.5287466 -5.4173617) to (7.3879237 8.5287466 5.4173617) with tilt (0 0 0) triclinic box = (-7.3879237 -8.530874 -5.4173617) to (7.3879237 8.530874 5.4173617) with tilt (0 0 0) triclinic box = (-7.3879237 -8.530874 -5.418713) to (7.3879237 8.530874 5.418713) with tilt (0 0 0) triclinic box = (-7.3879237 -8.530874 -5.418713) to (7.3879237 8.530874 5.418713) with tilt (0 0 0) triclinic box = (-7.3879237 -8.530874 -5.418713) to (7.3879237 8.530874 5.418713) with tilt (0 0 0) triclinic box = (-7.3879237 -8.530874 -5.418713) to (7.3879237 8.530874 5.418713) 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) = 0.29133477 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022701863 estimated relative force accuracy = 6.8365986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.37591974 -3.8283049 -14635.304 -14370.754 -27442.297 173.77105 134.62047 -20.43323 -88.282808 -14443.922 -14182.832 -27083.441 171.49869 132.86007 -20.16603 Loop time of 7.62e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96912 ave 96912 max 96912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96912 Ave neighs/atom = 448.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3897661 -8.530874 -5.418713) to (7.3897661 8.530874 5.418713) with tilt (0 0 0) triclinic box = (-7.3897661 -8.5330014 -5.418713) to (7.3897661 8.5330014 5.418713) with tilt (0 0 0) triclinic box = (-7.3897661 -8.5330014 -5.4200643) to (7.3897661 8.5330014 5.4200643) with tilt (0 0 0) triclinic box = (-7.3897661 -8.5330014 -5.4200643) to (7.3897661 8.5330014 5.4200643) with tilt (0 0 0) triclinic box = (-7.3897661 -8.5330014 -5.4200643) to (7.3897661 8.5330014 5.4200643) with tilt (0 0 0) triclinic box = (-7.3897661 -8.5330014 -5.4200643) to (7.3897661 8.5330014 5.4200643) 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) = 0.29132228 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022717425 estimated relative force accuracy = 6.8412851e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.38013763 -3.8281866 -15453.015 -15188.569 -28269.183 173.70232 134.56049 -20.414372 -88.280081 -15250.94 -14989.952 -27899.514 171.43086 132.80088 -20.147419 Loop time of 7.51e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96912 ave 96912 max 96912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96912 Ave neighs/atom = 448.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3916085 -8.5330014 -5.4200643) to (7.3916085 8.5330014 5.4200643) with tilt (0 0 0) triclinic box = (-7.3916085 -8.5351288 -5.4200643) to (7.3916085 8.5351288 5.4200643) with tilt (0 0 0) triclinic box = (-7.3916085 -8.5351288 -5.4214156) to (7.3916085 8.5351288 5.4214156) with tilt (0 0 0) triclinic box = (-7.3916085 -8.5351288 -5.4214156) to (7.3916085 8.5351288 5.4214156) with tilt (0 0 0) triclinic box = (-7.3916085 -8.5351288 -5.4214156) to (7.3916085 8.5351288 5.4214156) with tilt (0 0 0) triclinic box = (-7.3916085 -8.5351288 -5.4214156) to (7.3916085 8.5351288 5.4214156) 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) = 0.29130979 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022732996 estimated relative force accuracy = 6.8459743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.38435597 -3.8280685 -16270.241 -16005.864 -29099.285 173.62252 134.49103 -20.393167 -88.277357 -16057.48 -15796.559 -28718.761 171.3521 132.73233 -20.126491 Loop time of 7.31e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96912 ave 96912 max 96912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96912 Ave neighs/atom = 448.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3934509 -8.5351288 -5.4214156) to (7.3934509 8.5351288 5.4214156) with tilt (0 0 0) triclinic box = (-7.3934509 -8.5372562 -5.4214156) to (7.3934509 8.5372562 5.4214156) with tilt (0 0 0) triclinic box = (-7.3934509 -8.5372562 -5.4227669) to (7.3934509 8.5372562 5.4227669) with tilt (0 0 0) triclinic box = (-7.3934509 -8.5372562 -5.4227669) to (7.3934509 8.5372562 5.4227669) with tilt (0 0 0) triclinic box = (-7.3934509 -8.5372562 -5.4227669) to (7.3934509 8.5372562 5.4227669) with tilt (0 0 0) triclinic box = (-7.3934509 -8.5372562 -5.4227669) to (7.3934509 8.5372562 5.4227669) 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) = 0.28970935 grid = 20 24 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00026040044 estimated relative force accuracy = 7.8418818e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18414 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.7 | 14.7 | 14.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.38857448 -3.8279447 -17086.25 -16821.991 -29927.998 173.54989 134.44485 -20.377841 -88.274503 -16862.818 -16602.015 -29536.637 171.28042 132.68675 -20.111365 Loop time of 7.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96696 ave 96696 max 96696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96696 Ave neighs/atom = 447.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3952933 -8.5372562 -5.4227669) to (7.3952933 8.5372562 5.4227669) with tilt (0 0 0) triclinic box = (-7.3952933 -8.5393836 -5.4227669) to (7.3952933 8.5393836 5.4227669) with tilt (0 0 0) triclinic box = (-7.3952933 -8.5393836 -5.4241182) to (7.3952933 8.5393836 5.4241182) with tilt (0 0 0) triclinic box = (-7.3952933 -8.5393836 -5.4241182) to (7.3952933 8.5393836 5.4241182) with tilt (0 0 0) triclinic box = (-7.3952933 -8.5393836 -5.4241182) to (7.3952933 8.5393836 5.4241182) with tilt (0 0 0) triclinic box = (-7.3952933 -8.5393836 -5.4241182) to (7.3952933 8.5393836 5.4241182) 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) = 0.29128481 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022764165 estimated relative force accuracy = 6.8553608e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.39279325 -3.8278169 -17901.83 -17637.68 -30756.921 173.47952 134.38595 -20.365805 -88.271555 -17667.732 -17407.037 -30354.721 171.21098 132.62862 -20.099487 Loop time of 8.11e-07 on 1 procs for 0 steps with 216 atoms 123.3% 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 | | 8.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96552 ave 96552 max 96552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96552 Ave neighs/atom = 447 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3971356 -8.5393836 -5.4241182) to (7.3971356 8.5393836 5.4241182) with tilt (0 0 0) triclinic box = (-7.3971356 -8.541511 -5.4241182) to (7.3971356 8.541511 5.4241182) with tilt (0 0 0) triclinic box = (-7.3971356 -8.541511 -5.4254695) to (7.3971356 8.541511 5.4254695) with tilt (0 0 0) triclinic box = (-7.3971356 -8.541511 -5.4254695) to (7.3971356 8.541511 5.4254695) with tilt (0 0 0) triclinic box = (-7.3971356 -8.541511 -5.4254695) to (7.3971356 8.541511 5.4254695) with tilt (0 0 0) triclinic box = (-7.3971356 -8.541511 -5.4254695) to (7.3971356 8.541511 5.4254695) 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) = 0.29127232 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022779763 estimated relative force accuracy = 6.860058e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.39701192 -3.8276835 -18716.386 -18452.327 -31584.467 173.40284 134.30961 -20.344934 -88.26848 -18471.637 -18211.031 -31171.445 171.13529 132.55328 -20.078888 Loop time of 7.72e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96552 ave 96552 max 96552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96552 Ave neighs/atom = 447 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.398978 -8.541511 -5.4254695) to (7.398978 8.541511 5.4254695) with tilt (0 0 0) triclinic box = (-7.398978 -8.5436384 -5.4254695) to (7.398978 8.5436384 5.4254695) with tilt (0 0 0) triclinic box = (-7.398978 -8.5436384 -5.4268208) to (7.398978 8.5436384 5.4268208) with tilt (0 0 0) triclinic box = (-7.398978 -8.5436384 -5.4268208) to (7.398978 8.5436384 5.4268208) with tilt (0 0 0) triclinic box = (-7.398978 -8.5436384 -5.4268208) to (7.398978 8.5436384 5.4268208) with tilt (0 0 0) triclinic box = (-7.398978 -8.5436384 -5.4268208) to (7.398978 8.5436384 5.4268208) 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) = 0.29125983 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002279537 estimated relative force accuracy = 6.864758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.4012311 -3.8275453 -19530.04 -19266.103 -32411.07 173.33144 134.25715 -20.333797 -88.265292 -19274.651 -19014.166 -31987.239 171.06483 132.5015 -20.067897 Loop time of 7.02e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96456 ave 96456 max 96456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96456 Ave neighs/atom = 446.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.4008204 -8.5436384 -5.4268208) to (7.4008204 8.5436384 5.4268208) with tilt (0 0 0) triclinic box = (-7.4008204 -8.5457658 -5.4268208) to (7.4008204 8.5457658 5.4268208) with tilt (0 0 0) triclinic box = (-7.4008204 -8.5457658 -5.4281721) to (7.4008204 8.5457658 5.4281721) with tilt (0 0 0) triclinic box = (-7.4008204 -8.5457658 -5.4281721) to (7.4008204 8.5457658 5.4281721) with tilt (0 0 0) triclinic box = (-7.4008204 -8.5457658 -5.4281721) to (7.4008204 8.5457658 5.4281721) with tilt (0 0 0) triclinic box = (-7.4008204 -8.5457658 -5.4281721) to (7.4008204 8.5457658 5.4281721) 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) = 0.28965816 grid = 20 24 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00026112721 estimated relative force accuracy = 7.8637683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 18414 7200 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.7 | 14.7 | 14.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.40545054 -3.8274022 -20342.855 -20078.985 -33236.387 173.25402 134.19907 -20.303406 -88.261991 -20076.837 -19816.418 -32801.764 170.98842 132.44419 -20.037904 Loop time of 7.91e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96264 ave 96264 max 96264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96264 Ave neighs/atom = 445.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.4026628 -8.5457658 -5.4281721) to (7.4026628 8.5457658 5.4281721) with tilt (0 0 0) triclinic box = (-7.4026628 -8.5478932 -5.4281721) to (7.4026628 8.5478932 5.4281721) with tilt (0 0 0) triclinic box = (-7.4026628 -8.5478932 -5.4295234) to (7.4026628 8.5478932 5.4295234) with tilt (0 0 0) triclinic box = (-7.4026628 -8.5478932 -5.4295234) to (7.4026628 8.5478932 5.4295234) with tilt (0 0 0) triclinic box = (-7.4026628 -8.5478932 -5.4295234) to (7.4026628 8.5478932 5.4295234) with tilt (0 0 0) triclinic box = (-7.4026628 -8.5478932 -5.4295234) to (7.4026628 8.5478932 5.4295234) 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) = 0.29123486 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002282661 estimated relative force accuracy = 6.8741659e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.40967085 -3.8272517 -21154.071 -20890.541 -34061.598 173.15493 134.20774 -20.339282 -88.258521 -20877.445 -20617.361 -33616.183 170.89063 132.45274 -20.073311 Loop time of 7.32e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96264 ave 96264 max 96264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96264 Ave neighs/atom = 445.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.4045051 -8.5478932 -5.4295234) to (7.4045051 8.5478932 5.4295234) with tilt (0 0 0) triclinic box = (-7.4045051 -8.5500206 -5.4295234) to (7.4045051 8.5500206 5.4295234) with tilt (0 0 0) triclinic box = (-7.4045051 -8.5500206 -5.4308747) to (7.4045051 8.5500206 5.4308747) with tilt (0 0 0) triclinic box = (-7.4045051 -8.5500206 -5.4308747) to (7.4045051 8.5500206 5.4308747) with tilt (0 0 0) triclinic box = (-7.4045051 -8.5500206 -5.4308747) to (7.4045051 8.5500206 5.4308747) with tilt (0 0 0) triclinic box = (-7.4045051 -8.5500206 -5.4308747) to (7.4045051 8.5500206 5.4308747) 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) = 0.29122237 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022842244 estimated relative force accuracy = 6.8788738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.41389107 -3.8270951 -21963.709 -21700.082 -34885.615 173.10186 134.07673 -20.27952 -88.25491 -21676.495 -21416.316 -34429.425 170.83825 132.32345 -20.01433 Loop time of 7.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96264 ave 96264 max 96264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96264 Ave neighs/atom = 445.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.4063475 -8.5500206 -5.4308747) to (7.4063475 8.5500206 5.4308747) with tilt (0 0 0) triclinic box = (-7.4063475 -8.552148 -5.4308747) to (7.4063475 8.552148 5.4308747) with tilt (0 0 0) triclinic box = (-7.4063475 -8.552148 -5.432226) to (7.4063475 8.552148 5.432226) with tilt (0 0 0) triclinic box = (-7.4063475 -8.552148 -5.432226) to (7.4063475 8.552148 5.432226) with tilt (0 0 0) triclinic box = (-7.4063475 -8.552148 -5.432226) to (7.4063475 8.552148 5.432226) with tilt (0 0 0) triclinic box = (-7.4063475 -8.552148 -5.432226) to (7.4063475 8.552148 5.432226) 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) = 0.29120989 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022857886 estimated relative force accuracy = 6.8835845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.41811074 -3.8269377 -22774.127 -22510.58 -35708.9 173.02872 134.01317 -20.262962 -88.25128 -22476.315 -22216.215 -35241.944 170.76607 132.26071 -19.997989 Loop time of 8.01e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96120 ave 96120 max 96120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96120 Ave neighs/atom = 445 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 323.86829973834710472 found at scale 0.99675000000000002487 at step number -13 Changing box ... triclinic box = (-7.3455491 -8.552148 -5.432226) to (7.3455491 8.552148 5.432226) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.432226) to (7.3455491 8.4819438 5.432226) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) with tilt (0 0 0) triclinic box = (-7.3455491 -8.4819438 -5.3876331) to (7.3455491 8.4819438 5.3876331) with tilt (0 0 0) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2916224 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022346387 estimated relative force accuracy = 6.729548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 15.91 | 15.91 | 15.91 Mbytes Step v_fmax_eVperA v_E_eV v_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 -3.8295918 4407.7188 4674.6279 -8097.868 175.49997 136.00579 -20.817685 -88.312486 4350.0802 4613.499 -7991.9744 173.20501 134.22728 -20.545457 50 0 -3.829831 -0.47083215 -0.86425468 1.1826722 14.55845 -0.66957768 -0.021041836 -88.318002 -0.4646752 -0.85295306 1.1672067 14.368073 -0.66082179 -0.020766677 Loop time of 0.474491 on 1 procs for 50 steps with 216 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 = -88.3124861457531 -88.3180017740312 -88.3180017740312 Force two-norm initial, final = 399.65435 0.49114843 Force max component initial, final = 312.99516 0.48622564 Final line search alpha, max atom move = 6.3775798e-06 3.1009428e-06 Iterations, force evaluations = 50 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20742 | 0.20742 | 0.20742 | 0.0 | 43.71 Bond | 0.0083499 | 0.0083499 | 0.0083499 | 0.0 | 1.76 Kspace | 0.086824 | 0.086824 | 0.086824 | 0.0 | 18.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020456 | 0.0020456 | 0.0020456 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00010717 | 0.00010717 | 0.00010717 | 0.0 | 0.02 Other | | 0.1697 | | | 35.77 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 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) = 0.29163029 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022326669 estimated relative force accuracy = 6.7236102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 50 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 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 50 0.29940716 -3.829831 -0.47252129 -0.86594856 1.1812347 14.558453 -0.66957532 -0.021047793 -88.318002 -0.46634226 -0.85462478 1.165788 14.368076 -0.66081946 -0.020772556 167 0.00067673598 -3.831646 1192.706 1063.2731 -8870.98 -65.956632 -57.53409 -2.9765773 -88.359857 1177.1093 1049.369 -8754.9766 -65.094135 -56.781732 -2.9376534 Loop time of 0.442844 on 1 procs for 117 steps with 216 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.3180018069676 -88.3598572646471 -88.3598573317471 Force two-norm initial, final = 90.985273 0.22410306 Force max component initial, final = 6.9044931 0.015605903 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 117 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30352 | 0.30352 | 0.30352 | 0.0 | 68.54 Bond | 0.01082 | 0.01082 | 0.01082 | 0.0 | 2.44 Kspace | 0.12463 | 0.12463 | 0.12463 | 0.0 | 28.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029355 | 0.0029355 | 0.0029355 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009434 | | | 0.21 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (-7.3271648 -8.5042748 -5.3621171) to (7.3271648 8.5042748 5.3621171) with tilt (0.0023949187 0.0010347031 -8.7611461e-05) triclinic box = (-7.3271648 -8.4617535 -5.3621171) to (7.3271648 8.4617535 5.3621171) with tilt (0.0023949187 0.0010347031 -8.7611461e-05) triclinic box = (-7.3271648 -8.4617535 -5.3353065) to (7.3271648 8.4617535 5.3353065) with tilt (0.0023949187 0.0010347031 -8.7611461e-05) triclinic box = (-7.3271648 -8.4617535 -5.3353065) to (7.3271648 8.4617535 5.3353065) with tilt (0.0023829441 0.0010347031 -8.7611461e-05) triclinic box = (-7.3271648 -8.4617535 -5.3353065) to (7.3271648 8.4617535 5.3353065) with tilt (0.0023829441 0.0010295296 -8.7611461e-05) triclinic box = (-7.3271648 -8.4617535 -5.3353065) to (7.3271648 8.4617535 5.3353065) with tilt (0.0023829441 0.0010295296 -8.7173403e-05) 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) = 0.29187999 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022022618 estimated relative force accuracy = 6.6320461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.097705737 -3.830941 18113.526 17984.649 8288.0143 -65.852521 -57.191019 -2.9678986 -88.343599 17876.66 17749.469 8179.6341 -64.991385 -56.443147 -2.9290882 Loop time of 9.52e-07 on 1 procs for 0 steps with 216 atoms 210.1% 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 | | 9.52e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102120 ave 102120 max 102120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102120 Ave neighs/atom = 472.77778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3290058 -8.4617535 -5.3353065) to (7.3290058 8.4617535 5.3353065) with tilt (0.0023829441 0.0010295296 -8.7173403e-05) triclinic box = (-7.3290058 -8.4638795 -5.3353065) to (7.3290058 8.4638795 5.3353065) with tilt (0.0023829441 0.0010295296 -8.7173403e-05) triclinic box = (-7.3290058 -8.4638795 -5.3366471) to (7.3290058 8.4638795 5.3366471) with tilt (0.0023829441 0.0010295296 -8.7173403e-05) triclinic box = (-7.3290058 -8.4638795 -5.3366471) to (7.3290058 8.4638795 5.3366471) with tilt (0.0023835428 0.0010295296 -8.7173403e-05) triclinic box = (-7.3290058 -8.4638795 -5.3366471) to (7.3290058 8.4638795 5.3366471) with tilt (0.0023835428 0.0010297883 -8.7173403e-05) triclinic box = (-7.3290058 -8.4638795 -5.3366471) to (7.3290058 8.4638795 5.3366471) with tilt (0.0023835428 0.0010297883 -8.7195306e-05) 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) = 0.2918675 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022037737 estimated relative force accuracy = 6.6365991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.092815217 -3.8310232 17258.776 17129.935 7421.3079 -65.81179 -57.232379 -2.9516606 -88.345495 17033.087 16905.932 7324.2614 -64.951187 -56.483966 -2.9130626 Loop time of 8.41e-07 on 1 procs for 0 steps with 216 atoms 118.9% 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 | | 8.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101952 ave 101952 max 101952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101952 Ave neighs/atom = 472 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3308468 -8.4638795 -5.3366471) to (7.3308468 8.4638795 5.3366471) with tilt (0.0023835428 0.0010297883 -8.7195306e-05) triclinic box = (-7.3308468 -8.4660056 -5.3366471) to (7.3308468 8.4660056 5.3366471) with tilt (0.0023835428 0.0010297883 -8.7195306e-05) triclinic box = (-7.3308468 -8.4660056 -5.3379876) to (7.3308468 8.4660056 5.3379876) with tilt (0.0023835428 0.0010297883 -8.7195306e-05) triclinic box = (-7.3308468 -8.4660056 -5.3379876) to (7.3308468 8.4660056 5.3379876) with tilt (0.0023841415 0.0010297883 -8.7195306e-05) triclinic box = (-7.3308468 -8.4660056 -5.3379876) to (7.3308468 8.4660056 5.3379876) with tilt (0.0023841415 0.001030047 -8.7195306e-05) triclinic box = (-7.3308468 -8.4660056 -5.3379876) to (7.3308468 8.4660056 5.3379876) with tilt (0.0023841415 0.001030047 -8.7217209e-05) 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) = 0.291855 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022052865 estimated relative force accuracy = 6.6411547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.087925152 -3.8311005 16404.976 16276.078 6555.4433 -65.843103 -57.221897 -2.9711444 -88.347276 16190.453 16063.24 6469.7195 -64.982091 -56.473622 -2.9322916 Loop time of 8.62e-07 on 1 procs for 0 steps with 216 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101952 ave 101952 max 101952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101952 Ave neighs/atom = 472 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3326878 -8.4660056 -5.3379876) to (7.3326878 8.4660056 5.3379876) with tilt (0.0023841415 0.001030047 -8.7217209e-05) triclinic box = (-7.3326878 -8.4681317 -5.3379876) to (7.3326878 8.4681317 5.3379876) with tilt (0.0023841415 0.001030047 -8.7217209e-05) triclinic box = (-7.3326878 -8.4681317 -5.3393281) to (7.3326878 8.4681317 5.3393281) with tilt (0.0023841415 0.001030047 -8.7217209e-05) triclinic box = (-7.3326878 -8.4681317 -5.3393281) to (7.3326878 8.4681317 5.3393281) with tilt (0.0023847402 0.001030047 -8.7217209e-05) triclinic box = (-7.3326878 -8.4681317 -5.3393281) to (7.3326878 8.4681317 5.3393281) with tilt (0.0023847402 0.0010303056 -8.7217209e-05) triclinic box = (-7.3326878 -8.4681317 -5.3393281) to (7.3326878 8.4681317 5.3393281) with tilt (0.0023847402 0.0010303056 -8.7239112e-05) 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) = 0.29184251 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022068001 estimated relative force accuracy = 6.645713e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.083035016 -3.831174 15551.887 15422.913 5690.4569 -65.875806 -57.270356 -2.9593069 -88.348972 15348.519 15221.232 5616.0444 -65.014366 -56.521446 -2.9206088 Loop time of 7.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101952 ave 101952 max 101952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101952 Ave neighs/atom = 472 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3345288 -8.4681317 -5.3393281) to (7.3345288 8.4681317 5.3393281) with tilt (0.0023847402 0.0010303056 -8.7239112e-05) triclinic box = (-7.3345288 -8.4702577 -5.3393281) to (7.3345288 8.4702577 5.3393281) with tilt (0.0023847402 0.0010303056 -8.7239112e-05) triclinic box = (-7.3345288 -8.4702577 -5.3406687) to (7.3345288 8.4702577 5.3406687) with tilt (0.0023847402 0.0010303056 -8.7239112e-05) triclinic box = (-7.3345288 -8.4702577 -5.3406687) to (7.3345288 8.4702577 5.3406687) with tilt (0.002385339 0.0010303056 -8.7239112e-05) triclinic box = (-7.3345288 -8.4702577 -5.3406687) to (7.3345288 8.4702577 5.3406687) with tilt (0.002385339 0.0010305643 -8.7239112e-05) triclinic box = (-7.3345288 -8.4702577 -5.3406687) to (7.3345288 8.4702577 5.3406687) with tilt (0.002385339 0.0010305643 -8.7261015e-05) 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) = 0.29183002 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022083146 estimated relative force accuracy = 6.6502739e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.078143824 -3.8312413 14699.925 14571.155 4826.645 -65.558656 -57.074003 -2.7033196 -88.350524 14507.698 14380.612 4763.5283 -64.701363 -56.327661 -2.667969 Loop time of 8.72e-07 on 1 procs for 0 steps with 216 atoms 229.4% 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 | | 8.72e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101952 ave 101952 max 101952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101952 Ave neighs/atom = 472 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3363698 -8.4702577 -5.3406687) to (7.3363698 8.4702577 5.3406687) with tilt (0.002385339 0.0010305643 -8.7261015e-05) triclinic box = (-7.3363698 -8.4723838 -5.3406687) to (7.3363698 8.4723838 5.3406687) with tilt (0.002385339 0.0010305643 -8.7261015e-05) triclinic box = (-7.3363698 -8.4723838 -5.3420092) to (7.3363698 8.4723838 5.3420092) with tilt (0.002385339 0.0010305643 -8.7261015e-05) triclinic box = (-7.3363698 -8.4723838 -5.3420092) to (7.3363698 8.4723838 5.3420092) with tilt (0.0023859377 0.0010305643 -8.7261015e-05) triclinic box = (-7.3363698 -8.4723838 -5.3420092) to (7.3363698 8.4723838 5.3420092) with tilt (0.0023859377 0.001030823 -8.7261015e-05) triclinic box = (-7.3363698 -8.4723838 -5.3420092) to (7.3363698 8.4723838 5.3420092) with tilt (0.0023859377 0.001030823 -8.7282918e-05) 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) = 0.29181753 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.000220983 estimated relative force accuracy = 6.6548375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.073251084 -3.8313001 13850.296 13721.3 3964.575 -65.864588 -57.291468 -2.9688327 -88.35188 13669.179 13541.87 3912.7314 -65.003295 -56.542283 -2.93001 Loop time of 8.62e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100440 ave 100440 max 100440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100440 Ave neighs/atom = 465 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3382108 -8.4723838 -5.3420092) to (7.3382108 8.4723838 5.3420092) with tilt (0.0023859377 0.001030823 -8.7282918e-05) triclinic box = (-7.3382108 -8.4745099 -5.3420092) to (7.3382108 8.4745099 5.3420092) with tilt (0.0023859377 0.001030823 -8.7282918e-05) triclinic box = (-7.3382108 -8.4745099 -5.3433497) to (7.3382108 8.4745099 5.3433497) with tilt (0.0023859377 0.001030823 -8.7282918e-05) triclinic box = (-7.3382108 -8.4745099 -5.3433497) to (7.3382108 8.4745099 5.3433497) with tilt (0.0023865364 0.001030823 -8.7282918e-05) triclinic box = (-7.3382108 -8.4745099 -5.3433497) to (7.3382108 8.4745099 5.3433497) with tilt (0.0023865364 0.0010310817 -8.7282918e-05) triclinic box = (-7.3382108 -8.4745099 -5.3433497) to (7.3382108 8.4745099 5.3433497) with tilt (0.0023865364 0.0010310817 -8.730482e-05) 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) = 0.29180504 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022113463 estimated relative force accuracy = 6.6594038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.068359753 -3.8313591 12999.909 12870.889 3102.3402 -65.863457 -57.308019 -2.9685456 -88.35324 12829.912 12702.58 3061.7717 -65.002178 -56.558618 -2.9297267 Loop time of 9.82e-07 on 1 procs for 0 steps with 216 atoms 305.5% 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 | | 9.82e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99360 ave 99360 max 99360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99360 Ave neighs/atom = 460 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3400518 -8.4745099 -5.3433497) to (7.3400518 8.4745099 5.3433497) with tilt (0.0023865364 0.0010310817 -8.730482e-05) triclinic box = (-7.3400518 -8.476636 -5.3433497) to (7.3400518 8.476636 5.3433497) with tilt (0.0023865364 0.0010310817 -8.730482e-05) triclinic box = (-7.3400518 -8.476636 -5.3446902) to (7.3400518 8.476636 5.3446902) with tilt (0.0023865364 0.0010310817 -8.730482e-05) triclinic box = (-7.3400518 -8.476636 -5.3446902) to (7.3400518 8.476636 5.3446902) with tilt (0.0023871352 0.0010310817 -8.730482e-05) triclinic box = (-7.3400518 -8.476636 -5.3446902) to (7.3400518 8.476636 5.3446902) with tilt (0.0023871352 0.0010313403 -8.730482e-05) triclinic box = (-7.3400518 -8.476636 -5.3446902) to (7.3400518 8.476636 5.3446902) with tilt (0.0023871352 0.0010313403 -8.7326723e-05) 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) = 0.29179255 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022128635 estimated relative force accuracy = 6.6639727e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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) 167 0.063467726 -3.8314119 12150.535 12021.493 2241.1358 -65.876726 -57.309073 -2.9667813 -88.354457 11991.645 11864.291 2211.8291 -65.015274 -56.559658 -2.9279854 Loop time of 8.62e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99360 ave 99360 max 99360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99360 Ave neighs/atom = 460 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3418928 -8.476636 -5.3446902) to (7.3418928 8.476636 5.3446902) with tilt (0.0023871352 0.0010313403 -8.7326723e-05) triclinic box = (-7.3418928 -8.478762 -5.3446902) to (7.3418928 8.478762 5.3446902) with tilt (0.0023871352 0.0010313403 -8.7326723e-05) triclinic box = (-7.3418928 -8.478762 -5.3460308) to (7.3418928 8.478762 5.3460308) with tilt (0.0023871352 0.0010313403 -8.7326723e-05) triclinic box = (-7.3418928 -8.478762 -5.3460308) to (7.3418928 8.478762 5.3460308) with tilt (0.0023877339 0.0010313403 -8.7326723e-05) triclinic box = (-7.3418928 -8.478762 -5.3460308) to (7.3418928 8.478762 5.3460308) with tilt (0.0023877339 0.001031599 -8.7326723e-05) triclinic box = (-7.3418928 -8.478762 -5.3460308) to (7.3418928 8.478762 5.3460308) with tilt (0.0023877339 0.001031599 -8.7348626e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178006 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022143815 estimated relative force accuracy = 6.6685442e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.058575775 -3.8314607 11301.982 11172.902 1380.8399 -65.877056 -57.338117 -2.9684065 -88.355582 11154.189 11026.797 1362.783 -65.015599 -56.588321 -2.9295894 Loop time of 8.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99360 ave 99360 max 99360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99360 Ave neighs/atom = 460 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3437338 -8.478762 -5.3460308) to (7.3437338 8.478762 5.3460308) with tilt (0.0023877339 0.001031599 -8.7348626e-05) triclinic box = (-7.3437338 -8.4808881 -5.3460308) to (7.3437338 8.4808881 5.3460308) with tilt (0.0023877339 0.001031599 -8.7348626e-05) triclinic box = (-7.3437338 -8.4808881 -5.3473713) to (7.3437338 8.4808881 5.3473713) with tilt (0.0023877339 0.001031599 -8.7348626e-05) triclinic box = (-7.3437338 -8.4808881 -5.3473713) to (7.3437338 8.4808881 5.3473713) with tilt (0.0023883326 0.001031599 -8.7348626e-05) triclinic box = (-7.3437338 -8.4808881 -5.3473713) to (7.3437338 8.4808881 5.3473713) with tilt (0.0023883326 0.0010318577 -8.7348626e-05) triclinic box = (-7.3437338 -8.4808881 -5.3473713) to (7.3437338 8.4808881 5.3473713) with tilt (0.0023883326 0.0010318577 -8.7370529e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176758 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022159005 estimated relative force accuracy = 6.6731185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.053683946 -3.8315044 10454.305 10325.236 521.391 -65.865758 -57.359034 -2.9673744 -88.356592 10317.597 10190.216 514.57291 -65.004449 -56.608965 -2.9285708 Loop time of 8.01e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3455748 -8.4808881 -5.3473713) to (7.3455748 8.4808881 5.3473713) with tilt (0.0023883326 0.0010318577 -8.7370529e-05) triclinic box = (-7.3455748 -8.4830142 -5.3473713) to (7.3455748 8.4830142 5.3473713) with tilt (0.0023883326 0.0010318577 -8.7370529e-05) triclinic box = (-7.3455748 -8.4830142 -5.3487118) to (7.3455748 8.4830142 5.3487118) with tilt (0.0023883326 0.0010318577 -8.7370529e-05) triclinic box = (-7.3455748 -8.4830142 -5.3487118) to (7.3455748 8.4830142 5.3487118) with tilt (0.0023889314 0.0010318577 -8.7370529e-05) triclinic box = (-7.3455748 -8.4830142 -5.3487118) to (7.3455748 8.4830142 5.3487118) with tilt (0.0023889314 0.0010321164 -8.7370529e-05) triclinic box = (-7.3455748 -8.4830142 -5.3487118) to (7.3455748 8.4830142 5.3487118) with tilt (0.0023889314 0.0010321164 -8.7392432e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175509 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022174203 estimated relative force accuracy = 6.6776953e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.048792129 -3.8315427 9607.6776 9478.539 -337.01938 -65.899791 -57.376803 -2.9658167 -88.357474 9482.0405 9354.5907 -332.61227 -65.038037 -56.626502 -2.9270335 Loop time of 1.013e-06 on 1 procs for 0 steps with 216 atoms 197.4% 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 | | 1.013e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3474158 -8.4830142 -5.3487118) to (7.3474158 8.4830142 5.3487118) with tilt (0.0023889314 0.0010321164 -8.7392432e-05) triclinic box = (-7.3474158 -8.4851402 -5.3487118) to (7.3474158 8.4851402 5.3487118) with tilt (0.0023889314 0.0010321164 -8.7392432e-05) triclinic box = (-7.3474158 -8.4851402 -5.3500524) to (7.3474158 8.4851402 5.3500524) with tilt (0.0023889314 0.0010321164 -8.7392432e-05) triclinic box = (-7.3474158 -8.4851402 -5.3500524) to (7.3474158 8.4851402 5.3500524) with tilt (0.0023895301 0.0010321164 -8.7392432e-05) triclinic box = (-7.3474158 -8.4851402 -5.3500524) to (7.3474158 8.4851402 5.3500524) with tilt (0.0023895301 0.001032375 -8.7392432e-05) triclinic box = (-7.3474158 -8.4851402 -5.3500524) to (7.3474158 8.4851402 5.3500524) with tilt (0.0023895301 0.001032375 -8.7414335e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174261 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002218941 estimated relative force accuracy = 6.6822748e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.043899702 -3.8315765 8761.8022 8632.6916 -1194.5738 -65.887947 -57.378507 -2.9943856 -88.358253 8647.2264 8519.8042 -1178.9526 -65.026348 -56.628184 -2.9552288 Loop time of 9.42e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3492568 -8.4851402 -5.3500524) to (7.3492568 8.4851402 5.3500524) with tilt (0.0023895301 0.001032375 -8.7414335e-05) triclinic box = (-7.3492568 -8.4872663 -5.3500524) to (7.3492568 8.4872663 5.3500524) with tilt (0.0023895301 0.001032375 -8.7414335e-05) triclinic box = (-7.3492568 -8.4872663 -5.3513929) to (7.3492568 8.4872663 5.3513929) with tilt (0.0023895301 0.001032375 -8.7414335e-05) triclinic box = (-7.3492568 -8.4872663 -5.3513929) to (7.3492568 8.4872663 5.3513929) with tilt (0.0023901288 0.001032375 -8.7414335e-05) triclinic box = (-7.3492568 -8.4872663 -5.3513929) to (7.3492568 8.4872663 5.3513929) with tilt (0.0023901288 0.0010326337 -8.7414335e-05) triclinic box = (-7.3492568 -8.4872663 -5.3513929) to (7.3492568 8.4872663 5.3513929) with tilt (0.0023901288 0.0010326337 -8.7436238e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173012 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022204626 estimated relative force accuracy = 6.686857e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.039005912 -3.8316038 7917.245 7788.0551 -2051.1749 -65.904381 -57.4168 -2.9669292 -88.358883 7813.7133 7686.2128 -2024.3522 -65.042567 -56.665976 -2.9281315 Loop time of 8.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99144 ave 99144 max 99144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99144 Ave neighs/atom = 459 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3510978 -8.4872663 -5.3513929) to (7.3510978 8.4872663 5.3513929) with tilt (0.0023901288 0.0010326337 -8.7436238e-05) triclinic box = (-7.3510978 -8.4893924 -5.3513929) to (7.3510978 8.4893924 5.3513929) with tilt (0.0023901288 0.0010326337 -8.7436238e-05) triclinic box = (-7.3510978 -8.4893924 -5.3527334) to (7.3510978 8.4893924 5.3527334) with tilt (0.0023901288 0.0010326337 -8.7436238e-05) triclinic box = (-7.3510978 -8.4893924 -5.3527334) to (7.3510978 8.4893924 5.3527334) with tilt (0.0023907275 0.0010326337 -8.7436238e-05) triclinic box = (-7.3510978 -8.4893924 -5.3527334) to (7.3510978 8.4893924 5.3527334) with tilt (0.0023907275 0.0010328924 -8.7436238e-05) triclinic box = (-7.3510978 -8.4893924 -5.3527334) to (7.3510978 8.4893924 5.3527334) with tilt (0.0023907275 0.0010328924 -8.7458141e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171764 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002221985 estimated relative force accuracy = 6.6914419e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.034112811 -3.831628 7073.2324 6944.001 -2906.9296 -65.91358 -57.414545 -2.9718021 -88.35944 6980.7376 6853.1962 -2868.9165 -65.051646 -56.66375 -2.9329407 Loop time of 8.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99072 ave 99072 max 99072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99072 Ave neighs/atom = 458.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3529388 -8.4893924 -5.3527334) to (7.3529388 8.4893924 5.3527334) with tilt (0.0023907275 0.0010328924 -8.7458141e-05) triclinic box = (-7.3529388 -8.4915184 -5.3527334) to (7.3529388 8.4915184 5.3527334) with tilt (0.0023907275 0.0010328924 -8.7458141e-05) triclinic box = (-7.3529388 -8.4915184 -5.3540739) to (7.3529388 8.4915184 5.3540739) with tilt (0.0023907275 0.0010328924 -8.7458141e-05) triclinic box = (-7.3529388 -8.4915184 -5.3540739) to (7.3529388 8.4915184 5.3540739) with tilt (0.0023913263 0.0010328924 -8.7458141e-05) triclinic box = (-7.3529388 -8.4915184 -5.3540739) to (7.3529388 8.4915184 5.3540739) with tilt (0.0023913263 0.0010331511 -8.7458141e-05) triclinic box = (-7.3529388 -8.4915184 -5.3540739) to (7.3529388 8.4915184 5.3540739) with tilt (0.0023913263 0.0010331511 -8.7480043e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170516 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022235084 estimated relative force accuracy = 6.6960294e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.029219721 -3.8316466 6230.0599 6100.8328 -3761.6547 -65.882728 -57.419085 -2.9767359 -88.359871 6148.5911 6021.0538 -3712.4646 -65.021197 -56.668231 -2.9378099 Loop time of 8.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98928 ave 98928 max 98928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98928 Ave neighs/atom = 458 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3547798 -8.4915184 -5.3540739) to (7.3547798 8.4915184 5.3540739) with tilt (0.0023913263 0.0010331511 -8.7480043e-05) triclinic box = (-7.3547798 -8.4936445 -5.3540739) to (7.3547798 8.4936445 5.3540739) with tilt (0.0023913263 0.0010331511 -8.7480043e-05) triclinic box = (-7.3547798 -8.4936445 -5.3554145) to (7.3547798 8.4936445 5.3554145) with tilt (0.0023913263 0.0010331511 -8.7480043e-05) triclinic box = (-7.3547798 -8.4936445 -5.3554145) to (7.3547798 8.4936445 5.3554145) with tilt (0.002391925 0.0010331511 -8.7480043e-05) triclinic box = (-7.3547798 -8.4936445 -5.3554145) to (7.3547798 8.4936445 5.3554145) with tilt (0.002391925 0.0010334098 -8.7480043e-05) triclinic box = (-7.3547798 -8.4936445 -5.3554145) to (7.3547798 8.4936445 5.3554145) with tilt (0.002391925 0.0010334098 -8.7501946e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169268 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022250326 estimated relative force accuracy = 6.7006195e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.024325533 -3.8316607 5387.8358 5258.5488 -4615.6253 -65.926723 -57.485023 -2.9579164 -88.360195 5317.3805 5189.7842 -4555.268 -65.064617 -56.733307 -2.9192365 Loop time of 8.62e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98808 ave 98808 max 98808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98808 Ave neighs/atom = 457.44444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3566208 -8.4936445 -5.3554145) to (7.3566208 8.4936445 5.3554145) with tilt (0.002391925 0.0010334098 -8.7501946e-05) triclinic box = (-7.3566208 -8.4957706 -5.3554145) to (7.3566208 8.4957706 5.3554145) with tilt (0.002391925 0.0010334098 -8.7501946e-05) triclinic box = (-7.3566208 -8.4957706 -5.356755) to (7.3566208 8.4957706 5.356755) with tilt (0.002391925 0.0010334098 -8.7501946e-05) triclinic box = (-7.3566208 -8.4957706 -5.356755) to (7.3566208 8.4957706 5.356755) with tilt (0.0023925237 0.0010334098 -8.7501946e-05) triclinic box = (-7.3566208 -8.4957706 -5.356755) to (7.3566208 8.4957706 5.356755) with tilt (0.0023925237 0.0010336684 -8.7501946e-05) triclinic box = (-7.3566208 -8.4957706 -5.356755) to (7.3566208 8.4957706 5.356755) with tilt (0.0023925237 0.0010336684 -8.7523849e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2916802 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022265577 estimated relative force accuracy = 6.7052123e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.019431746 -3.8316682 4546.844 4417.6746 -5468.538 -65.856719 -57.454928 -2.9926644 -88.360367 4487.3861 4359.9059 -5397.0274 -64.995528 -56.703605 -2.9535301 Loop time of 7.01e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3584618 -8.4957706 -5.356755) to (7.3584618 8.4957706 5.356755) with tilt (0.0023925237 0.0010336684 -8.7523849e-05) triclinic box = (-7.3584618 -8.4978966 -5.356755) to (7.3584618 8.4978966 5.356755) with tilt (0.0023925237 0.0010336684 -8.7523849e-05) triclinic box = (-7.3584618 -8.4978966 -5.3580955) to (7.3584618 8.4978966 5.3580955) with tilt (0.0023925237 0.0010336684 -8.7523849e-05) triclinic box = (-7.3584618 -8.4978966 -5.3580955) to (7.3584618 8.4978966 5.3580955) with tilt (0.0023931225 0.0010336684 -8.7523849e-05) triclinic box = (-7.3584618 -8.4978966 -5.3580955) to (7.3584618 8.4978966 5.3580955) with tilt (0.0023931225 0.0010339271 -8.7523849e-05) triclinic box = (-7.3584618 -8.4978966 -5.3580955) to (7.3584618 8.4978966 5.3580955) with tilt (0.0023931225 0.0010339271 -8.7545752e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166772 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022280837 estimated relative force accuracy = 6.7098078e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.014538533 -3.8316708 3706.7277 3577.4185 -6320.474 -65.918853 -57.46749 -2.9733669 -88.360429 3658.2558 3530.6376 -6237.8229 -65.05685 -56.716003 -2.934485 Loop time of 9.52e-07 on 1 procs for 0 steps with 216 atoms 105.0% 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 | | 9.52e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98376 ave 98376 max 98376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98376 Ave neighs/atom = 455.44444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3603027 -8.4978966 -5.3580955) to (7.3603027 8.4978966 5.3580955) with tilt (0.0023931225 0.0010339271 -8.7545752e-05) triclinic box = (-7.3603027 -8.5000227 -5.3580955) to (7.3603027 8.5000227 5.3580955) with tilt (0.0023931225 0.0010339271 -8.7545752e-05) triclinic box = (-7.3603027 -8.5000227 -5.3594361) to (7.3603027 8.5000227 5.3594361) with tilt (0.0023931225 0.0010339271 -8.7545752e-05) triclinic box = (-7.3603027 -8.5000227 -5.3594361) to (7.3603027 8.5000227 5.3594361) with tilt (0.0023937212 0.0010339271 -8.7545752e-05) triclinic box = (-7.3603027 -8.5000227 -5.3594361) to (7.3603027 8.5000227 5.3594361) with tilt (0.0023937212 0.0010341858 -8.7545752e-05) triclinic box = (-7.3603027 -8.5000227 -5.3594361) to (7.3603027 8.5000227 5.3594361) with tilt (0.0023937212 0.0010341858 -8.7567655e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29165524 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022296105 estimated relative force accuracy = 6.7144059e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.0096436235 -3.8316705 2867.1253 2737.7281 -7171.7464 -65.954927 -57.531276 -2.9682552 -88.36042 2829.6327 2701.9275 -7077.9634 -65.092452 -56.778955 -2.9294401 Loop time of 8.02e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3621437 -8.5000227 -5.3594361) to (7.3621437 8.5000227 5.3594361) with tilt (0.0023937212 0.0010341858 -8.7567655e-05) triclinic box = (-7.3621437 -8.5021488 -5.3594361) to (7.3621437 8.5021488 5.3594361) with tilt (0.0023937212 0.0010341858 -8.7567655e-05) triclinic box = (-7.3621437 -8.5021488 -5.3607766) to (7.3621437 8.5021488 5.3607766) with tilt (0.0023937212 0.0010341858 -8.7567655e-05) triclinic box = (-7.3621437 -8.5021488 -5.3607766) to (7.3621437 8.5021488 5.3607766) with tilt (0.0023943199 0.0010341858 -8.7567655e-05) triclinic box = (-7.3621437 -8.5021488 -5.3607766) to (7.3621437 8.5021488 5.3607766) with tilt (0.0023943199 0.0010344445 -8.7567655e-05) triclinic box = (-7.3621437 -8.5021488 -5.3607766) to (7.3621437 8.5021488 5.3607766) with tilt (0.0023943199 0.0010344445 -8.7589558e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164276 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022311383 estimated relative force accuracy = 6.7190067e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.0047480699 -3.8316567 2030.4884 1901.0785 -8021.5754 -65.934587 -57.525826 -2.9781755 -88.360103 2003.9362 1876.2186 -7916.6793 -65.072378 -56.773576 -2.9392307 Loop time of 7.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3639847 -8.5021488 -5.3607766) to (7.3639847 8.5021488 5.3607766) with tilt (0.0023943199 0.0010344445 -8.7589558e-05) triclinic box = (-7.3639847 -8.5042748 -5.3607766) to (7.3639847 8.5042748 5.3607766) with tilt (0.0023943199 0.0010344445 -8.7589558e-05) triclinic box = (-7.3639847 -8.5042748 -5.3621171) to (7.3639847 8.5042748 5.3621171) with tilt (0.0023943199 0.0010344445 -8.7589558e-05) triclinic box = (-7.3639847 -8.5042748 -5.3621171) to (7.3639847 8.5042748 5.3621171) with tilt (0.0023949187 0.0010344445 -8.7589558e-05) triclinic box = (-7.3639847 -8.5042748 -5.3621171) to (7.3639847 8.5042748 5.3621171) with tilt (0.0023949187 0.0010347031 -8.7589558e-05) triclinic box = (-7.3639847 -8.5042748 -5.3621171) to (7.3639847 8.5042748 5.3621171) with tilt (0.0023949187 0.0010347031 -8.7611461e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29163029 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022326669 estimated relative force accuracy = 6.7236102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.00067673598 -3.831646 1192.706 1063.2731 -8870.98 -65.956632 -57.53409 -2.9765773 -88.359857 1177.1093 1049.369 -8754.9766 -65.094135 -56.781732 -2.9376534 Loop time of 6.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3658257 -8.5042748 -5.3621171) to (7.3658257 8.5042748 5.3621171) with tilt (0.0023949187 0.0010347031 -8.7611461e-05) triclinic box = (-7.3658257 -8.5064009 -5.3621171) to (7.3658257 8.5064009 5.3621171) with tilt (0.0023949187 0.0010347031 -8.7611461e-05) triclinic box = (-7.3658257 -8.5064009 -5.3634576) to (7.3658257 8.5064009 5.3634576) with tilt (0.0023949187 0.0010347031 -8.7611461e-05) triclinic box = (-7.3658257 -8.5064009 -5.3634576) to (7.3658257 8.5064009 5.3634576) with tilt (0.0023955174 0.0010347031 -8.7611461e-05) triclinic box = (-7.3658257 -8.5064009 -5.3634576) to (7.3658257 8.5064009 5.3634576) with tilt (0.0023955174 0.0010349618 -8.7611461e-05) triclinic box = (-7.3658257 -8.5064009 -5.3634576) to (7.3658257 8.5064009 5.3634576) with tilt (0.0023955174 0.0010349618 -8.7633363e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161781 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022341965 estimated relative force accuracy = 6.7282163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.005118683 -3.831631 355.70869 226.23915 -9719.4142 -65.962679 -57.557215 -2.9736415 -88.359511 351.05718 223.28068 -9592.316 -65.100102 -56.804555 -2.9347559 Loop time of 9.91e-07 on 1 procs for 0 steps with 216 atoms 302.7% 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 | | 9.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98064 ave 98064 max 98064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98064 Ave neighs/atom = 454 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3676667 -8.5064009 -5.3634576) to (7.3676667 8.5064009 5.3634576) with tilt (0.0023955174 0.0010349618 -8.7633363e-05) triclinic box = (-7.3676667 -8.508527 -5.3634576) to (7.3676667 8.508527 5.3634576) with tilt (0.0023955174 0.0010349618 -8.7633363e-05) triclinic box = (-7.3676667 -8.508527 -5.3647982) to (7.3676667 8.508527 5.3647982) with tilt (0.0023955174 0.0010349618 -8.7633363e-05) triclinic box = (-7.3676667 -8.508527 -5.3647982) to (7.3676667 8.508527 5.3647982) with tilt (0.0023961161 0.0010349618 -8.7633363e-05) triclinic box = (-7.3676667 -8.508527 -5.3647982) to (7.3676667 8.508527 5.3647982) with tilt (0.0023961161 0.0010352205 -8.7633363e-05) triclinic box = (-7.3676667 -8.508527 -5.3647982) to (7.3676667 8.508527 5.3647982) with tilt (0.0023961161 0.0010352205 -8.7655266e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29160534 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022357269 estimated relative force accuracy = 6.7328251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.010015339 -3.8316112 -480.43049 -609.89271 -10567.023 -65.944802 -57.588923 -2.9697929 -88.359054 -474.14803 -601.91731 -10428.841 -65.082459 -56.835848 -2.9309577 Loop time of 6.91e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97980 ave 97980 max 97980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97980 Ave neighs/atom = 453.61111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3695077 -8.508527 -5.3647982) to (7.3695077 8.508527 5.3647982) with tilt (0.0023961161 0.0010352205 -8.7655266e-05) triclinic box = (-7.3695077 -8.510653 -5.3647982) to (7.3695077 8.510653 5.3647982) with tilt (0.0023961161 0.0010352205 -8.7655266e-05) triclinic box = (-7.3695077 -8.510653 -5.3661387) to (7.3695077 8.510653 5.3661387) with tilt (0.0023961161 0.0010352205 -8.7655266e-05) triclinic box = (-7.3695077 -8.510653 -5.3661387) to (7.3695077 8.510653 5.3661387) with tilt (0.0023967148 0.0010352205 -8.7655266e-05) triclinic box = (-7.3695077 -8.510653 -5.3661387) to (7.3695077 8.510653 5.3661387) with tilt (0.0023967148 0.0010354792 -8.7655266e-05) triclinic box = (-7.3695077 -8.510653 -5.3661387) to (7.3695077 8.510653 5.3661387) with tilt (0.0023967148 0.0010354792 -8.7677169e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159287 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022372582 estimated relative force accuracy = 6.7374365e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.014913343 -3.8315839 -1315.3266 -1444.8513 -11413.286 -65.978702 -57.595223 -2.9687027 -88.358425 -1298.1265 -1425.9574 -11264.038 -65.115916 -56.842066 -2.9298818 Loop time of 6.91e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3713487 -8.510653 -5.3661387) to (7.3713487 8.510653 5.3661387) with tilt (0.0023967148 0.0010354792 -8.7677169e-05) triclinic box = (-7.3713487 -8.5127791 -5.3661387) to (7.3713487 8.5127791 5.3661387) with tilt (0.0023967148 0.0010354792 -8.7677169e-05) triclinic box = (-7.3713487 -8.5127791 -5.3674792) to (7.3713487 8.5127791 5.3674792) with tilt (0.0023967148 0.0010354792 -8.7677169e-05) triclinic box = (-7.3713487 -8.5127791 -5.3674792) to (7.3713487 8.5127791 5.3674792) with tilt (0.0023973136 0.0010354792 -8.7677169e-05) triclinic box = (-7.3713487 -8.5127791 -5.3674792) to (7.3713487 8.5127791 5.3674792) with tilt (0.0023973136 0.0010357378 -8.7677169e-05) triclinic box = (-7.3713487 -8.5127791 -5.3674792) to (7.3713487 8.5127791 5.3674792) with tilt (0.0023973136 0.0010357378 -8.7699072e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29158039 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022387903 estimated relative force accuracy = 6.7420506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.019811622 -3.8315527 -2149.4229 -2278.991 -12258.831 -65.980841 -57.600519 -2.9815665 -88.357706 -2121.3155 -2249.1892 -12098.525 -65.118027 -56.847293 -2.9425774 Loop time of 6.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3731897 -8.5127791 -5.3674792) to (7.3731897 8.5127791 5.3674792) with tilt (0.0023973136 0.0010357378 -8.7699072e-05) triclinic box = (-7.3731897 -8.5149052 -5.3674792) to (7.3731897 8.5149052 5.3674792) with tilt (0.0023973136 0.0010357378 -8.7699072e-05) triclinic box = (-7.3731897 -8.5149052 -5.3688198) to (7.3731897 8.5149052 5.3688198) with tilt (0.0023973136 0.0010357378 -8.7699072e-05) triclinic box = (-7.3731897 -8.5149052 -5.3688198) to (7.3731897 8.5149052 5.3688198) with tilt (0.0023979123 0.0010357378 -8.7699072e-05) triclinic box = (-7.3731897 -8.5149052 -5.3688198) to (7.3731897 8.5149052 5.3688198) with tilt (0.0023979123 0.0010359965 -8.7699072e-05) triclinic box = (-7.3731897 -8.5149052 -5.3688198) to (7.3731897 8.5149052 5.3688198) with tilt (0.0023979123 0.0010359965 -8.7720975e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29156792 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022403234 estimated relative force accuracy = 6.7466673e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.024709235 -3.8315174 -2982.827 -3112.406 -13103.712 -65.985268 -57.632277 -2.9695241 -88.356892 -2943.8214 -3071.7059 -12932.359 -65.122396 -56.878635 -2.9306924 Loop time of 5.81e-07 on 1 procs for 0 steps with 216 atoms 344.2% 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 | | 5.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3750307 -8.5149052 -5.3688198) to (7.3750307 8.5149052 5.3688198) with tilt (0.0023979123 0.0010359965 -8.7720975e-05) triclinic box = (-7.3750307 -8.5170313 -5.3688198) to (7.3750307 8.5170313 5.3688198) with tilt (0.0023979123 0.0010359965 -8.7720975e-05) triclinic box = (-7.3750307 -8.5170313 -5.3701603) to (7.3750307 8.5170313 5.3701603) with tilt (0.0023979123 0.0010359965 -8.7720975e-05) triclinic box = (-7.3750307 -8.5170313 -5.3701603) to (7.3750307 8.5170313 5.3701603) with tilt (0.002398511 0.0010359965 -8.7720975e-05) triclinic box = (-7.3750307 -8.5170313 -5.3701603) to (7.3750307 8.5170313 5.3701603) with tilt (0.002398511 0.0010362552 -8.7720975e-05) triclinic box = (-7.3750307 -8.5170313 -5.3701603) to (7.3750307 8.5170313 5.3701603) with tilt (0.002398511 0.0010362552 -8.7742878e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29155545 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022418573 estimated relative force accuracy = 6.7512867e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.029607531 -3.8314775 -3815.3593 -3944.9919 -13947.716 -65.991849 -57.641806 -2.9764479 -88.355971 -3765.4669 -3893.4043 -13765.325 -65.128891 -56.888039 -2.9375257 Loop time of 9.01e-07 on 1 procs for 0 steps with 216 atoms 333.0% 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 | | 9.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3768717 -8.5170313 -5.3701603) to (7.3768717 8.5170313 5.3701603) with tilt (0.002398511 0.0010362552 -8.7742878e-05) triclinic box = (-7.3768717 -8.5191573 -5.3701603) to (7.3768717 8.5191573 5.3701603) with tilt (0.002398511 0.0010362552 -8.7742878e-05) triclinic box = (-7.3768717 -8.5191573 -5.3715008) to (7.3768717 8.5191573 5.3715008) with tilt (0.002398511 0.0010362552 -8.7742878e-05) triclinic box = (-7.3768717 -8.5191573 -5.3715008) to (7.3768717 8.5191573 5.3715008) with tilt (0.0023991098 0.0010362552 -8.7742878e-05) triclinic box = (-7.3768717 -8.5191573 -5.3715008) to (7.3768717 8.5191573 5.3715008) with tilt (0.0023991098 0.0010365139 -8.7742878e-05) triclinic box = (-7.3768717 -8.5191573 -5.3715008) to (7.3768717 8.5191573 5.3715008) with tilt (0.0023991098 0.0010365139 -8.7764781e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29154298 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022433921 estimated relative force accuracy = 6.7559088e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.03450723 -3.8314333 -4647.1231 -4776.7583 -14790.838 -65.981748 -57.668962 -2.9724867 -88.354951 -4586.3539 -4714.2939 -14597.422 -65.118922 -56.914841 -2.9336163 Loop time of 6.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97824 ave 97824 max 97824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97824 Ave neighs/atom = 452.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3787127 -8.5191573 -5.3715008) to (7.3787127 8.5191573 5.3715008) with tilt (0.0023991098 0.0010365139 -8.7764781e-05) triclinic box = (-7.3787127 -8.5212834 -5.3715008) to (7.3787127 8.5212834 5.3715008) with tilt (0.0023991098 0.0010365139 -8.7764781e-05) triclinic box = (-7.3787127 -8.5212834 -5.3728414) to (7.3787127 8.5212834 5.3728414) with tilt (0.0023991098 0.0010365139 -8.7764781e-05) triclinic box = (-7.3787127 -8.5212834 -5.3728414) to (7.3787127 8.5212834 5.3728414) with tilt (0.0023997085 0.0010365139 -8.7764781e-05) triclinic box = (-7.3787127 -8.5212834 -5.3728414) to (7.3787127 8.5212834 5.3728414) with tilt (0.0023997085 0.0010367725 -8.7764781e-05) triclinic box = (-7.3787127 -8.5212834 -5.3728414) to (7.3787127 8.5212834 5.3728414) with tilt (0.0023997085 0.0010367725 -8.7786684e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29153051 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022449278 estimated relative force accuracy = 6.7605335e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.039407199 -3.8313813 -5477.4121 -5606.1605 -15632.964 -65.568132 -57.711622 -2.924482 -88.353751 -5405.7855 -5532.8502 -15428.536 -64.710715 -56.956942 -2.8862393 Loop time of 5.92e-07 on 1 procs for 0 steps with 216 atoms 168.9% 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 | | 5.92e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3805537 -8.5212834 -5.3728414) to (7.3805537 8.5212834 5.3728414) with tilt (0.0023997085 0.0010367725 -8.7786684e-05) triclinic box = (-7.3805537 -8.5234095 -5.3728414) to (7.3805537 8.5234095 5.3728414) with tilt (0.0023997085 0.0010367725 -8.7786684e-05) triclinic box = (-7.3805537 -8.5234095 -5.3741819) to (7.3805537 8.5234095 5.3741819) with tilt (0.0023997085 0.0010367725 -8.7786684e-05) triclinic box = (-7.3805537 -8.5234095 -5.3741819) to (7.3805537 8.5234095 5.3741819) with tilt (0.0024003072 0.0010367725 -8.7786684e-05) triclinic box = (-7.3805537 -8.5234095 -5.3741819) to (7.3805537 8.5234095 5.3741819) with tilt (0.0024003072 0.0010370312 -8.7786684e-05) triclinic box = (-7.3805537 -8.5234095 -5.3741819) to (7.3805537 8.5234095 5.3741819) with tilt (0.0024003072 0.0010370312 -8.7808586e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29151805 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022464644 estimated relative force accuracy = 6.7651609e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.044308555 -3.8313244 -6305.668 -6435.4091 -16474.277 -66.031235 -57.724579 -2.9689408 -88.352441 -6223.2105 -6351.255 -16258.848 -65.167762 -56.96973 -2.9301167 Loop time of 6.51e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3823947 -8.5234095 -5.3741819) to (7.3823947 8.5234095 5.3741819) with tilt (0.0024003072 0.0010370312 -8.7808586e-05) triclinic box = (-7.3823947 -8.5255355 -5.3741819) to (7.3823947 8.5255355 5.3741819) with tilt (0.0024003072 0.0010370312 -8.7808586e-05) triclinic box = (-7.3823947 -8.5255355 -5.3755224) to (7.3823947 8.5255355 5.3755224) with tilt (0.0024003072 0.0010370312 -8.7808586e-05) triclinic box = (-7.3823947 -8.5255355 -5.3755224) to (7.3823947 8.5255355 5.3755224) with tilt (0.0024009059 0.0010370312 -8.7808586e-05) triclinic box = (-7.3823947 -8.5255355 -5.3755224) to (7.3823947 8.5255355 5.3755224) with tilt (0.0024009059 0.0010372899 -8.7808586e-05) triclinic box = (-7.3823947 -8.5255355 -5.3755224) to (7.3823947 8.5255355 5.3755224) with tilt (0.0024009059 0.0010372899 -8.7830489e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29150558 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022480019 estimated relative force accuracy = 6.7697909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.049209349 -3.831264 -7134.6787 -7264.3017 -17314.572 -65.931747 -57.610918 -3.0337333 -88.351046 -7041.3805 -7169.3084 -17088.154 -65.069575 -56.857555 -2.9940619 Loop time of 7.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97464 ave 97464 max 97464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97464 Ave neighs/atom = 451.22222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3842357 -8.5255355 -5.3755224) to (7.3842357 8.5255355 5.3755224) with tilt (0.0024009059 0.0010372899 -8.7830489e-05) triclinic box = (-7.3842357 -8.5276616 -5.3755224) to (7.3842357 8.5276616 5.3755224) with tilt (0.0024009059 0.0010372899 -8.7830489e-05) triclinic box = (-7.3842357 -8.5276616 -5.3768629) to (7.3842357 8.5276616 5.3768629) with tilt (0.0024009059 0.0010372899 -8.7830489e-05) triclinic box = (-7.3842357 -8.5276616 -5.3768629) to (7.3842357 8.5276616 5.3768629) with tilt (0.0024015047 0.0010372899 -8.7830489e-05) triclinic box = (-7.3842357 -8.5276616 -5.3768629) to (7.3842357 8.5276616 5.3768629) with tilt (0.0024015047 0.0010375486 -8.7830489e-05) triclinic box = (-7.3842357 -8.5276616 -5.3768629) to (7.3842357 8.5276616 5.3768629) with tilt (0.0024015047 0.0010375486 -8.7852392e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29149312 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022495402 estimated relative force accuracy = 6.7744236e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.054110965 -3.8311987 -7962.6554 -8092.4318 -18153.947 -66.026784 -57.722088 -2.9816836 -88.349542 -7858.5299 -7986.6092 -17916.552 -65.16337 -56.967271 -2.942693 Loop time of 7.72e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3860767 -8.5276616 -5.3768629) to (7.3860767 8.5276616 5.3768629) with tilt (0.0024015047 0.0010375486 -8.7852392e-05) triclinic box = (-7.3860767 -8.5297877 -5.3768629) to (7.3860767 8.5297877 5.3768629) with tilt (0.0024015047 0.0010375486 -8.7852392e-05) triclinic box = (-7.3860767 -8.5297877 -5.3782035) to (7.3860767 8.5297877 5.3782035) with tilt (0.0024015047 0.0010375486 -8.7852392e-05) triclinic box = (-7.3860767 -8.5297877 -5.3782035) to (7.3860767 8.5297877 5.3782035) with tilt (0.0024021034 0.0010375486 -8.7852392e-05) triclinic box = (-7.3860767 -8.5297877 -5.3782035) to (7.3860767 8.5297877 5.3782035) with tilt (0.0024021034 0.0010378072 -8.7852392e-05) triclinic box = (-7.3860767 -8.5297877 -5.3782035) to (7.3860767 8.5297877 5.3782035) with tilt (0.0024021034 0.0010378072 -8.7874295e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29148065 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022510795 estimated relative force accuracy = 6.779059e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.059012339 -3.8311301 -8790.1278 -8919.9624 -18992.603 -66.051427 -57.771659 -2.9703733 -88.347959 -8675.1816 -8803.3184 -18744.242 -65.18769 -57.016195 -2.9315305 Loop time of 7.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3879177 -8.5297877 -5.3782035) to (7.3879177 8.5297877 5.3782035) with tilt (0.0024021034 0.0010378072 -8.7874295e-05) triclinic box = (-7.3879177 -8.5319137 -5.3782035) to (7.3879177 8.5319137 5.3782035) with tilt (0.0024021034 0.0010378072 -8.7874295e-05) triclinic box = (-7.3879177 -8.5319137 -5.379544) to (7.3879177 8.5319137 5.379544) with tilt (0.0024021034 0.0010378072 -8.7874295e-05) triclinic box = (-7.3879177 -8.5319137 -5.379544) to (7.3879177 8.5319137 5.379544) with tilt (0.0024027021 0.0010378072 -8.7874295e-05) triclinic box = (-7.3879177 -8.5319137 -5.379544) to (7.3879177 8.5319137 5.379544) with tilt (0.0024027021 0.0010380659 -8.7874295e-05) triclinic box = (-7.3879177 -8.5319137 -5.379544) to (7.3879177 8.5319137 5.379544) with tilt (0.0024027021 0.0010380659 -8.7896198e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29146819 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022526196 estimated relative force accuracy = 6.783697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.063914074 -3.8310557 -9616.5921 -9746.39 -19830.423 -66.018919 -57.76807 -2.9744374 -88.346243 -9490.8385 -9618.939 -19571.105 -65.155607 -57.012652 -2.9355415 Loop time of 1.092e-06 on 1 procs for 0 steps with 216 atoms 274.7% 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 | | 1.092e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97248 ave 97248 max 97248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97248 Ave neighs/atom = 450.22222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3897587 -8.5319137 -5.379544) to (7.3897587 8.5319137 5.379544) with tilt (0.0024027021 0.0010380659 -8.7896198e-05) triclinic box = (-7.3897587 -8.5340398 -5.379544) to (7.3897587 8.5340398 5.379544) with tilt (0.0024027021 0.0010380659 -8.7896198e-05) triclinic box = (-7.3897587 -8.5340398 -5.3808845) to (7.3897587 8.5340398 5.3808845) with tilt (0.0024027021 0.0010380659 -8.7896198e-05) triclinic box = (-7.3897587 -8.5340398 -5.3808845) to (7.3897587 8.5340398 5.3808845) with tilt (0.0024033009 0.0010380659 -8.7896198e-05) triclinic box = (-7.3897587 -8.5340398 -5.3808845) to (7.3897587 8.5340398 5.3808845) with tilt (0.0024033009 0.0010383246 -8.7896198e-05) triclinic box = (-7.3897587 -8.5340398 -5.3808845) to (7.3897587 8.5340398 5.3808845) with tilt (0.0024033009 0.0010383246 -8.7918101e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29145573 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022541606 estimated relative force accuracy = 6.7883377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.06881609 -3.8309766 -10442.162 -10572.035 -20667.29 -66.051929 -57.785324 -2.9786183 -88.344419 -10305.613 -10433.788 -20397.029 -65.188185 -57.029681 -2.9396677 Loop time of 7.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3915997 -8.5340398 -5.3808845) to (7.3915997 8.5340398 5.3808845) with tilt (0.0024033009 0.0010383246 -8.7918101e-05) triclinic box = (-7.3915997 -8.5361659 -5.3808845) to (7.3915997 8.5361659 5.3808845) with tilt (0.0024033009 0.0010383246 -8.7918101e-05) triclinic box = (-7.3915997 -8.5361659 -5.3822251) to (7.3915997 8.5361659 5.3822251) with tilt (0.0024033009 0.0010383246 -8.7918101e-05) triclinic box = (-7.3915997 -8.5361659 -5.3822251) to (7.3915997 8.5361659 5.3822251) with tilt (0.0024038996 0.0010383246 -8.7918101e-05) triclinic box = (-7.3915997 -8.5361659 -5.3822251) to (7.3915997 8.5361659 5.3822251) with tilt (0.0024038996 0.0010385833 -8.7918101e-05) triclinic box = (-7.3915997 -8.5361659 -5.3822251) to (7.3915997 8.5361659 5.3822251) with tilt (0.0024038996 0.0010385833 -8.7940004e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29144327 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022557025 estimated relative force accuracy = 6.792981e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.073718523 -3.830893 -11267.003 -11396.906 -21503.345 -66.059349 -57.796999 -2.9784643 -88.342492 -11119.668 -11247.872 -21222.152 -65.195508 -57.041203 -2.9395157 Loop time of 6.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3934407 -8.5361659 -5.3822251) to (7.3934407 8.5361659 5.3822251) with tilt (0.0024038996 0.0010385833 -8.7940004e-05) triclinic box = (-7.3934407 -8.5382919 -5.3822251) to (7.3934407 8.5382919 5.3822251) with tilt (0.0024038996 0.0010385833 -8.7940004e-05) triclinic box = (-7.3934407 -8.5382919 -5.3835656) to (7.3934407 8.5382919 5.3835656) with tilt (0.0024038996 0.0010385833 -8.7940004e-05) triclinic box = (-7.3934407 -8.5382919 -5.3835656) to (7.3934407 8.5382919 5.3835656) with tilt (0.0024044983 0.0010385833 -8.7940004e-05) triclinic box = (-7.3934407 -8.5382919 -5.3835656) to (7.3934407 8.5382919 5.3835656) with tilt (0.0024044983 0.0010388419 -8.7940004e-05) triclinic box = (-7.3934407 -8.5382919 -5.3835656) to (7.3934407 8.5382919 5.3835656) with tilt (0.0024044983 0.0010388419 -8.7961906e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29143081 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022572452 estimated relative force accuracy = 6.797627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.078621572 -3.8308041 -12090.931 -12220.846 -22338.421 -66.056866 -57.831027 -2.9721695 -88.340442 -11932.821 -12061.037 -22046.308 -65.193058 -57.074786 -2.9333032 Loop time of 6.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3952817 -8.5382919 -5.3835656) to (7.3952817 8.5382919 5.3835656) with tilt (0.0024044983 0.0010388419 -8.7961906e-05) triclinic box = (-7.3952817 -8.540418 -5.3835656) to (7.3952817 8.540418 5.3835656) with tilt (0.0024044983 0.0010388419 -8.7961906e-05) triclinic box = (-7.3952817 -8.540418 -5.3849061) to (7.3952817 8.540418 5.3849061) with tilt (0.0024044983 0.0010388419 -8.7961906e-05) triclinic box = (-7.3952817 -8.540418 -5.3849061) to (7.3952817 8.540418 5.3849061) with tilt (0.0024050971 0.0010388419 -8.7961906e-05) triclinic box = (-7.3952817 -8.540418 -5.3849061) to (7.3952817 8.540418 5.3849061) with tilt (0.0024050971 0.0010391006 -8.7961906e-05) triclinic box = (-7.3952817 -8.540418 -5.3849061) to (7.3952817 8.540418 5.3849061) with tilt (0.0024050971 0.0010391006 -8.7983809e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29141835 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022587889 estimated relative force accuracy = 6.8022757e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.083524598 -3.8307102 -12913.959 -13043.913 -23172.734 -66.06058 -57.847894 -2.977436 -88.338278 -12745.087 -12873.341 -22869.71 -65.196724 -57.091432 -2.9385009 Loop time of 7.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3971227 -8.540418 -5.3849061) to (7.3971227 8.540418 5.3849061) with tilt (0.0024050971 0.0010391006 -8.7983809e-05) triclinic box = (-7.3971227 -8.5425441 -5.3849061) to (7.3971227 8.5425441 5.3849061) with tilt (0.0024050971 0.0010391006 -8.7983809e-05) triclinic box = (-7.3971227 -8.5425441 -5.3862466) to (7.3971227 8.5425441 5.3862466) with tilt (0.0024050971 0.0010391006 -8.7983809e-05) triclinic box = (-7.3971227 -8.5425441 -5.3862466) to (7.3971227 8.5425441 5.3862466) with tilt (0.0024056958 0.0010391006 -8.7983809e-05) triclinic box = (-7.3971227 -8.5425441 -5.3862466) to (7.3971227 8.5425441 5.3862466) with tilt (0.0024056958 0.0010393593 -8.7983809e-05) triclinic box = (-7.3971227 -8.5425441 -5.3862466) to (7.3971227 8.5425441 5.3862466) with tilt (0.0024056958 0.0010393593 -8.8005712e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29140589 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022603334 estimated relative force accuracy = 6.806927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.088426684 -3.8306078 -13734.911 -13864.047 -24006.05 -65.405143 -57.962327 -2.9165493 -88.335914 -13555.303 -13682.75 -23692.129 -64.549858 -57.204369 -2.8784104 Loop time of 7.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3989637 -8.5425441 -5.3862466) to (7.3989637 8.5425441 5.3862466) with tilt (0.0024056958 0.0010393593 -8.8005712e-05) triclinic box = (-7.3989637 -8.5446701 -5.3862466) to (7.3989637 8.5446701 5.3862466) with tilt (0.0024056958 0.0010393593 -8.8005712e-05) triclinic box = (-7.3989637 -8.5446701 -5.3875872) to (7.3989637 8.5446701 5.3875872) with tilt (0.0024056958 0.0010393593 -8.8005712e-05) triclinic box = (-7.3989637 -8.5446701 -5.3875872) to (7.3989637 8.5446701 5.3875872) with tilt (0.0024062945 0.0010393593 -8.8005712e-05) triclinic box = (-7.3989637 -8.5446701 -5.3875872) to (7.3989637 8.5446701 5.3875872) with tilt (0.0024062945 0.001039618 -8.8005712e-05) triclinic box = (-7.3989637 -8.5446701 -5.3875872) to (7.3989637 8.5446701 5.3875872) with tilt (0.0024062945 0.001039618 -8.8027615e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29139343 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022618789 estimated relative force accuracy = 6.811581e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.093331448 -3.8305022 -14554.929 -14684.969 -24838.519 -66.100593 -57.898023 -2.9666854 -88.33348 -14364.598 -14492.937 -24513.713 -65.236213 -57.140906 -2.9278908 Loop time of 7.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.4008047 -8.5446701 -5.3875872) to (7.4008047 8.5446701 5.3875872) with tilt (0.0024062945 0.001039618 -8.8027615e-05) triclinic box = (-7.4008047 -8.5467962 -5.3875872) to (7.4008047 8.5467962 5.3875872) with tilt (0.0024062945 0.001039618 -8.8027615e-05) triclinic box = (-7.4008047 -8.5467962 -5.3889277) to (7.4008047 8.5467962 5.3889277) with tilt (0.0024062945 0.001039618 -8.8027615e-05) triclinic box = (-7.4008047 -8.5467962 -5.3889277) to (7.4008047 8.5467962 5.3889277) with tilt (0.0024068932 0.001039618 -8.8027615e-05) triclinic box = (-7.4008047 -8.5467962 -5.3889277) to (7.4008047 8.5467962 5.3889277) with tilt (0.0024068932 0.0010398766 -8.8027615e-05) triclinic box = (-7.4008047 -8.5467962 -5.3889277) to (7.4008047 8.5467962 5.3889277) with tilt (0.0024068932 0.0010398766 -8.8049518e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29138097 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022634252 estimated relative force accuracy = 6.8162376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 167 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0.098233954 -3.8303889 -15374.768 -15504.776 -25667.021 -66.062147 -57.87941 -2.9819861 -88.330866 -15173.716 -15302.025 -25331.38 -65.19827 -57.122536 -2.9429914 Loop time of 8.81e-07 on 1 procs for 0 steps with 216 atoms 340.5% 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 | | 8.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97056 ave 97056 max 97056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97056 Ave neighs/atom = 449.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 317.02350217153554013 found at scale 0.99924999999999997158 at step number -3 Changing box ... triclinic box = (-7.3584618 -8.5467962 -5.3889277) to (7.3584618 8.5467962 5.3889277) with tilt (0.0024068932 0.0010398766 -8.8049518e-05) triclinic box = (-7.3584618 -8.4978966 -5.3889277) to (7.3584618 8.4978966 5.3889277) with tilt (0.0024068932 0.0010398766 -8.8049518e-05) triclinic box = (-7.3584618 -8.4978966 -5.3580955) to (7.3584618 8.4978966 5.3580955) with tilt (0.0024068932 0.0010398766 -8.8049518e-05) triclinic box = (-7.3584618 -8.4978966 -5.3580955) to (7.3584618 8.4978966 5.3580955) with tilt (0.0023931225 0.0010398766 -8.8049518e-05) triclinic box = (-7.3584618 -8.4978966 -5.3580955) to (7.3584618 8.4978966 5.3580955) with tilt (0.0023931225 0.0010339271 -8.8049518e-05) triclinic box = (-7.3584618 -8.4978966 -5.3580955) to (7.3584618 8.4978966 5.3580955) with tilt (0.0023931225 0.0010339271 -8.7545752e-05) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166772 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022280837 estimated relative force accuracy = 6.7098078e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 167 Per MPI rank memory allocation (min/avg/max) = 15.91 | 15.91 | 15.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 167 0 -3.8316708 3706.7277 3577.4185 -6320.474 -65.918853 -57.46749 -2.9733669 -88.360429 3658.2558 3530.6376 -6237.8229 -65.05685 -56.716003 -2.934485 184 0 -3.8317383 2617.3151 2532.0347 -4582.1676 -55.003675 -35.568478 -2.6374125 -88.361985 2583.0892 2498.9239 -4522.2478 -54.284406 -35.103359 -2.6029237 Loop time of 0.348735 on 1 procs for 17 steps with 216 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 = -88.3604288876123 -88.3619850013952 -88.3619850013952 Force two-norm initial, final = 314.5968 225.94472 Force max component initial, final = 243.84184 176.98407 Final line search alpha, max atom move = 3.4486242e-11 6.1035156e-09 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1528 | 0.1528 | 0.1528 | 0.0 | 43.81 Bond | 0.006151 | 0.006151 | 0.006151 | 0.0 | 1.76 Kspace | 0.064351 | 0.064351 | 0.064351 | 0.0 | 18.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0891e-05 | 8.0891e-05 | 8.0891e-05 | 0.0 | 0.02 Other | | 0.1238 | | | 35.50 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98376 ave 98376 max 98376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98376 Ave neighs/atom = 455.44444 Ave special neighs/atom = 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) = 0.29166882 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002227709 estimated relative force accuracy = 6.7086795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 184 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 184 0.020320549 -3.8317383 2617.2997 2532.0181 -4582.1732 -55.004559 -35.567999 -2.6377462 -88.361985 2583.0739 2498.9075 -4522.2533 -54.285279 -35.102886 -2.6032531 246 0.00055694152 -3.8317443 2088.2706 1985.3108 -5913.1929 -58.820831 -44.011533 -2.6076205 -88.362124 2060.9628 1959.3495 -5835.8677 -58.051647 -43.436005 -2.5735214 Loop time of 0.19246 on 1 procs for 62 steps with 216 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -88.3619850044166 -88.3621232191326 -88.3621239253148 Force two-norm initial, final = 7.4839156 0.19195295 Force max component initial, final = 0.468603 0.012843377 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 62 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13215 | 0.13215 | 0.13215 | 0.0 | 68.66 Bond | 0.0046986 | 0.0046986 | 0.0046986 | 0.0 | 2.44 Kspace | 0.053841 | 0.053841 | 0.053841 | 0.0 | 27.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004615 | | | 0.24 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (-7.3259971 -8.5027484 -5.3526268) to (7.3259971 8.5027484 5.3526268) with tilt (0.00224901 0.00085862055 -0.00010230266) triclinic box = (-7.3259971 -8.4602347 -5.3526268) to (7.3259971 8.4602347 5.3526268) with tilt (0.00224901 0.00085862055 -0.00010230266) triclinic box = (-7.3259971 -8.4602347 -5.3258636) to (7.3259971 8.4602347 5.3258636) with tilt (0.00224901 0.00085862055 -0.00010230266) triclinic box = (-7.3259971 -8.4602347 -5.3258636) to (7.3259971 8.4602347 5.3258636) with tilt (0.0022377649 0.00085862055 -0.00010230266) triclinic box = (-7.3259971 -8.4602347 -5.3258636) to (7.3259971 8.4602347 5.3258636) with tilt (0.0022377649 0.00085432745 -0.00010230266) triclinic box = (-7.3259971 -8.4602347 -5.3258636) to (7.3259971 8.4602347 5.3258636) with tilt (0.0022377649 0.00085432745 -0.00010179114) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191839 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00021973838 estimated relative force accuracy = 6.6173562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.098044775 -3.8308549 19055.458 18952.927 11280.347 -58.721278 -43.726438 -2.6205177 -88.341613 18806.275 18705.084 11132.837 -57.953395 -43.154639 -2.5862499 Loop time of 8.22e-07 on 1 procs for 0 steps with 216 atoms 121.7% 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 | | 8.22e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102528 ave 102528 max 102528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102528 Ave neighs/atom = 474.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3278378 -8.4602347 -5.3258636) to (7.3278378 8.4602347 5.3258636) with tilt (0.0022377649 0.00085432745 -0.00010179114) triclinic box = (-7.3278378 -8.4623604 -5.3258636) to (7.3278378 8.4623604 5.3258636) with tilt (0.0022377649 0.00085432745 -0.00010179114) triclinic box = (-7.3278378 -8.4623604 -5.3272018) to (7.3278378 8.4623604 5.3272018) with tilt (0.0022377649 0.00085432745 -0.00010179114) triclinic box = (-7.3278378 -8.4623604 -5.3272018) to (7.3278378 8.4623604 5.3272018) with tilt (0.0022383272 0.00085432745 -0.00010179114) triclinic box = (-7.3278378 -8.4623604 -5.3272018) to (7.3278378 8.4623604 5.3272018) with tilt (0.0022383272 0.00085454211 -0.00010179114) triclinic box = (-7.3278378 -8.4623604 -5.3272018) to (7.3278378 8.4623604 5.3272018) with tilt (0.0022383272 0.00085454211 -0.00010181672) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2919059 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00021988917 estimated relative force accuracy = 6.6218972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.093154202 -3.8309469 18198.286 18095.762 10411.624 -58.698082 -43.750906 -2.6108321 -88.343734 17960.312 17859.128 10275.474 -57.930502 -43.178787 -2.5766909 Loop time of 7.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102384 ave 102384 max 102384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102384 Ave neighs/atom = 474 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3296785 -8.4623604 -5.3272018) to (7.3296785 8.4623604 5.3272018) with tilt (0.0022383272 0.00085454211 -0.00010181672) triclinic box = (-7.3296785 -8.4644861 -5.3272018) to (7.3296785 8.4644861 5.3272018) with tilt (0.0022383272 0.00085454211 -0.00010181672) triclinic box = (-7.3296785 -8.4644861 -5.3285399) to (7.3296785 8.4644861 5.3285399) with tilt (0.0022383272 0.00085454211 -0.00010181672) triclinic box = (-7.3296785 -8.4644861 -5.3285399) to (7.3296785 8.4644861 5.3285399) with tilt (0.0022388895 0.00085454211 -0.00010181672) triclinic box = (-7.3296785 -8.4644861 -5.3285399) to (7.3296785 8.4644861 5.3285399) with tilt (0.0022388895 0.00085475676 -0.00010181672) triclinic box = (-7.3296785 -8.4644861 -5.3285399) to (7.3296785 8.4644861 5.3285399) with tilt (0.0022388895 0.00085475676 -0.00010184229) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189342 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022004005 estimated relative force accuracy = 6.6264408e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.088263068 -3.8310322 17342.304 17239.72 9544.3166 -58.740469 -43.743515 -2.6238053 -88.345702 17115.523 17014.281 9419.5081 -57.972335 -43.171493 -2.5894945 Loop time of 7.32e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102264 ave 102264 max 102264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102264 Ave neighs/atom = 473.44444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3315192 -8.4644861 -5.3285399) to (7.3315192 8.4644861 5.3285399) with tilt (0.0022388895 0.00085475676 -0.00010184229) triclinic box = (-7.3315192 -8.4666118 -5.3285399) to (7.3315192 8.4666118 5.3285399) with tilt (0.0022388895 0.00085475676 -0.00010184229) triclinic box = (-7.3315192 -8.4666118 -5.3298781) to (7.3315192 8.4666118 5.3298781) with tilt (0.0022388895 0.00085475676 -0.00010184229) triclinic box = (-7.3315192 -8.4666118 -5.3298781) to (7.3315192 8.4666118 5.3298781) with tilt (0.0022394517 0.00085475676 -0.00010184229) triclinic box = (-7.3315192 -8.4666118 -5.3298781) to (7.3315192 8.4666118 5.3298781) with tilt (0.0022394517 0.00085497142 -0.00010184229) triclinic box = (-7.3315192 -8.4666118 -5.3298781) to (7.3315192 8.4666118 5.3298781) with tilt (0.0022394517 0.00085497142 -0.00010186787) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188093 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022019102 estimated relative force accuracy = 6.6309871e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.083372097 -3.8311139 16487.033 16384.451 8677.6626 -58.725572 -43.742153 -2.6305287 -88.347587 16271.436 16170.195 8564.1871 -57.957634 -43.170149 -2.59613 Loop time of 5.71e-07 on 1 procs for 0 steps with 216 atoms 350.3% 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 | | 5.71e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102096 ave 102096 max 102096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102096 Ave neighs/atom = 472.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3333599 -8.4666118 -5.3298781) to (7.3333599 8.4666118 5.3298781) with tilt (0.0022394517 0.00085497142 -0.00010186787) triclinic box = (-7.3333599 -8.4687374 -5.3298781) to (7.3333599 8.4687374 5.3298781) with tilt (0.0022394517 0.00085497142 -0.00010186787) triclinic box = (-7.3333599 -8.4687374 -5.3312163) to (7.3333599 8.4687374 5.3312163) with tilt (0.0022394517 0.00085497142 -0.00010186787) triclinic box = (-7.3333599 -8.4687374 -5.3312163) to (7.3333599 8.4687374 5.3312163) with tilt (0.002240014 0.00085497142 -0.00010186787) triclinic box = (-7.3333599 -8.4687374 -5.3312163) to (7.3333599 8.4687374 5.3312163) with tilt (0.002240014 0.00085518607 -0.00010186787) triclinic box = (-7.3333599 -8.4687374 -5.3312163) to (7.3333599 8.4687374 5.3312163) with tilt (0.002240014 0.00085518607 -0.00010189345) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186845 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022034207 estimated relative force accuracy = 6.635536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.078480806 -3.8311909 15632.585 15529.948 7811.989 -58.753113 -43.788508 -2.6177316 -88.349362 15428.162 15326.867 7709.8337 -57.984814 -43.215897 -2.5835003 Loop time of 7.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102096 ave 102096 max 102096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102096 Ave neighs/atom = 472.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3352006 -8.4687374 -5.3312163) to (7.3352006 8.4687374 5.3312163) with tilt (0.002240014 0.00085518607 -0.00010189345) triclinic box = (-7.3352006 -8.4708631 -5.3312163) to (7.3352006 8.4708631 5.3312163) with tilt (0.002240014 0.00085518607 -0.00010189345) triclinic box = (-7.3352006 -8.4708631 -5.3325544) to (7.3352006 8.4708631 5.3325544) with tilt (0.002240014 0.00085518607 -0.00010189345) triclinic box = (-7.3352006 -8.4708631 -5.3325544) to (7.3352006 8.4708631 5.3325544) with tilt (0.0022405762 0.00085518607 -0.00010189345) triclinic box = (-7.3352006 -8.4708631 -5.3325544) to (7.3352006 8.4708631 5.3325544) with tilt (0.0022405762 0.00085540073 -0.00010189345) triclinic box = (-7.3352006 -8.4708631 -5.3325544) to (7.3352006 8.4708631 5.3325544) with tilt (0.0022405762 0.00085540073 -0.00010191902) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185596 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022049321 estimated relative force accuracy = 6.6400876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.073588465 -3.831264 14778.957 14676.298 6947.0083 -58.763469 -43.801683 -2.6139993 -88.351047 14585.696 14484.38 6856.1641 -57.995035 -43.2289 -2.5798167 Loop time of 1.052e-06 on 1 procs for 0 steps with 216 atoms 190.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.052e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102096 ave 102096 max 102096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102096 Ave neighs/atom = 472.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3370413 -8.4708631 -5.3325544) to (7.3370413 8.4708631 5.3325544) with tilt (0.0022405762 0.00085540073 -0.00010191902) triclinic box = (-7.3370413 -8.4729888 -5.3325544) to (7.3370413 8.4729888 5.3325544) with tilt (0.0022405762 0.00085540073 -0.00010191902) triclinic box = (-7.3370413 -8.4729888 -5.3338926) to (7.3370413 8.4729888 5.3338926) with tilt (0.0022405762 0.00085540073 -0.00010191902) triclinic box = (-7.3370413 -8.4729888 -5.3338926) to (7.3370413 8.4729888 5.3338926) with tilt (0.0022411385 0.00085540073 -0.00010191902) triclinic box = (-7.3370413 -8.4729888 -5.3338926) to (7.3370413 8.4729888 5.3338926) with tilt (0.0022411385 0.00085561538 -0.00010191902) triclinic box = (-7.3370413 -8.4729888 -5.3338926) to (7.3370413 8.4729888 5.3338926) with tilt (0.0022411385 0.00085561538 -0.0001019446) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184348 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022064444 estimated relative force accuracy = 6.6446418e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.068696642 -3.8313312 13926.298 13823.608 6083.1522 -58.767167 -43.787625 -2.6212764 -88.352598 13744.188 13642.84 6003.6045 -57.998685 -43.215026 -2.5869987 Loop time of 6.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101952 ave 101952 max 101952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101952 Ave neighs/atom = 472 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.338882 -8.4729888 -5.3338926) to (7.338882 8.4729888 5.3338926) with tilt (0.0022411385 0.00085561538 -0.0001019446) triclinic box = (-7.338882 -8.4751145 -5.3338926) to (7.338882 8.4751145 5.3338926) with tilt (0.0022411385 0.00085561538 -0.0001019446) triclinic box = (-7.338882 -8.4751145 -5.3352307) to (7.338882 8.4751145 5.3352307) with tilt (0.0022411385 0.00085561538 -0.0001019446) triclinic box = (-7.338882 -8.4751145 -5.3352307) to (7.338882 8.4751145 5.3352307) with tilt (0.0022417007 0.00085561538 -0.0001019446) triclinic box = (-7.338882 -8.4751145 -5.3352307) to (7.338882 8.4751145 5.3352307) with tilt (0.0022417007 0.00085583004 -0.0001019446) triclinic box = (-7.338882 -8.4751145 -5.3352307) to (7.338882 8.4751145 5.3352307) with tilt (0.0022417007 0.00085583004 -0.00010197017) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291831 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022079576 estimated relative force accuracy = 6.6491987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.063803045 -3.8313888 13076.35 12973.693 5221.4093 -58.73863 -43.814584 -2.6280852 -88.353926 12905.354 12804.04 5153.1303 -57.970521 -43.241632 -2.5937184 Loop time of 8.92e-07 on 1 procs for 0 steps with 216 atoms 112.1% 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 | | 8.92e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99360 ave 99360 max 99360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99360 Ave neighs/atom = 460 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3407227 -8.4751145 -5.3352307) to (7.3407227 8.4751145 5.3352307) with tilt (0.0022417007 0.00085583004 -0.00010197017) triclinic box = (-7.3407227 -8.4772402 -5.3352307) to (7.3407227 8.4772402 5.3352307) with tilt (0.0022417007 0.00085583004 -0.00010197017) triclinic box = (-7.3407227 -8.4772402 -5.3365689) to (7.3407227 8.4772402 5.3365689) with tilt (0.0022417007 0.00085583004 -0.00010197017) triclinic box = (-7.3407227 -8.4772402 -5.3365689) to (7.3407227 8.4772402 5.3365689) with tilt (0.002242263 0.00085583004 -0.00010197017) triclinic box = (-7.3407227 -8.4772402 -5.3365689) to (7.3407227 8.4772402 5.3365689) with tilt (0.002242263 0.00085604469 -0.00010197017) triclinic box = (-7.3407227 -8.4772402 -5.3365689) to (7.3407227 8.4772402 5.3365689) with tilt (0.002242263 0.00085604469 -0.00010199575) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181852 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022094716 estimated relative force accuracy = 6.6537582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.058909694 -3.8314472 12225.404 12122.671 4359.1765 -58.784895 -43.849746 -2.6084548 -88.355272 12065.535 11964.146 4302.1728 -58.01618 -43.276335 -2.5743447 Loop time of 6.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99360 ave 99360 max 99360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99360 Ave neighs/atom = 460 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3425634 -8.4772402 -5.3365689) to (7.3425634 8.4772402 5.3365689) with tilt (0.002242263 0.00085604469 -0.00010199575) triclinic box = (-7.3425634 -8.4793659 -5.3365689) to (7.3425634 8.4793659 5.3365689) with tilt (0.002242263 0.00085604469 -0.00010199575) triclinic box = (-7.3425634 -8.4793659 -5.337907) to (7.3425634 8.4793659 5.337907) with tilt (0.002242263 0.00085604469 -0.00010199575) triclinic box = (-7.3425634 -8.4793659 -5.337907) to (7.3425634 8.4793659 5.337907) with tilt (0.0022428252 0.00085604469 -0.00010199575) triclinic box = (-7.3425634 -8.4793659 -5.337907) to (7.3425634 8.4793659 5.337907) with tilt (0.0022428252 0.00085625935 -0.00010199575) triclinic box = (-7.3425634 -8.4793659 -5.337907) to (7.3425634 8.4793659 5.337907) with tilt (0.0022428252 0.00085625935 -0.00010202132) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180604 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022109866 estimated relative force accuracy = 6.6583204e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.054016479 -3.8315 11375.419 11272.646 3498.0828 -58.797401 -43.841347 -2.6171312 -88.356491 11226.666 11125.236 3452.3393 -58.028523 -43.268046 -2.5829077 Loop time of 6.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99288 ave 99288 max 99288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99288 Ave neighs/atom = 459.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3444041 -8.4793659 -5.337907) to (7.3444041 8.4793659 5.337907) with tilt (0.0022428252 0.00085625935 -0.00010202132) triclinic box = (-7.3444041 -8.4814916 -5.337907) to (7.3444041 8.4814916 5.337907) with tilt (0.0022428252 0.00085625935 -0.00010202132) triclinic box = (-7.3444041 -8.4814916 -5.3392452) to (7.3444041 8.4814916 5.3392452) with tilt (0.0022428252 0.00085625935 -0.00010202132) triclinic box = (-7.3444041 -8.4814916 -5.3392452) to (7.3444041 8.4814916 5.3392452) with tilt (0.0022433875 0.00085625935 -0.00010202132) triclinic box = (-7.3444041 -8.4814916 -5.3392452) to (7.3444041 8.4814916 5.3392452) with tilt (0.0022433875 0.000856474 -0.00010202132) triclinic box = (-7.3444041 -8.4814916 -5.3392452) to (7.3444041 8.4814916 5.3392452) with tilt (0.0022433875 0.000856474 -0.0001020469) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179356 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022125024 estimated relative force accuracy = 6.6628852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.049123007 -3.8315476 10526.435 10423.708 2637.9277 -58.754276 -43.842854 -2.6277292 -88.357587 10388.784 10287.4 2603.4322 -57.985962 -43.269532 -2.5933671 Loop time of 6.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3462448 -8.4814916 -5.3392452) to (7.3462448 8.4814916 5.3392452) with tilt (0.0022433875 0.000856474 -0.0001020469) triclinic box = (-7.3462448 -8.4836173 -5.3392452) to (7.3462448 8.4836173 5.3392452) with tilt (0.0022433875 0.000856474 -0.0001020469) triclinic box = (-7.3462448 -8.4836173 -5.3405834) to (7.3462448 8.4836173 5.3405834) with tilt (0.0022433875 0.000856474 -0.0001020469) triclinic box = (-7.3462448 -8.4836173 -5.3405834) to (7.3462448 8.4836173 5.3405834) with tilt (0.0022439497 0.000856474 -0.0001020469) triclinic box = (-7.3462448 -8.4836173 -5.3405834) to (7.3462448 8.4836173 5.3405834) with tilt (0.0022439497 0.00085668866 -0.0001020469) triclinic box = (-7.3462448 -8.4836173 -5.3405834) to (7.3462448 8.4836173 5.3405834) with tilt (0.0022439497 0.00085668866 -0.00010207248) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178108 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022140191 estimated relative force accuracy = 6.6674527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.044228835 -3.8315906 9678.3318 9575.5434 1778.6104 -58.793413 -43.888226 -2.6098614 -88.358579 9551.7708 9450.3266 1755.352 -58.024588 -43.314311 -2.575733 Loop time of 6.01e-07 on 1 procs for 0 steps with 216 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3480855 -8.4836173 -5.3405834) to (7.3480855 8.4836173 5.3405834) with tilt (0.0022439497 0.00085668866 -0.00010207248) triclinic box = (-7.3480855 -8.4857429 -5.3405834) to (7.3480855 8.4857429 5.3405834) with tilt (0.0022439497 0.00085668866 -0.00010207248) triclinic box = (-7.3480855 -8.4857429 -5.3419215) to (7.3480855 8.4857429 5.3419215) with tilt (0.0022439497 0.00085668866 -0.00010207248) triclinic box = (-7.3480855 -8.4857429 -5.3419215) to (7.3480855 8.4857429 5.3419215) with tilt (0.002244512 0.00085668866 -0.00010207248) triclinic box = (-7.3480855 -8.4857429 -5.3419215) to (7.3480855 8.4857429 5.3419215) with tilt (0.002244512 0.00085690331 -0.00010207248) triclinic box = (-7.3480855 -8.4857429 -5.3419215) to (7.3480855 8.4857429 5.3419215) with tilt (0.002244512 0.00085690331 -0.00010209805) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917686 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022155367 estimated relative force accuracy = 6.6720229e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.039334236 -3.8316291 8830.9642 8728.1557 920.24152 -58.790703 -43.897375 -2.6120971 -88.359466 8715.484 8614.0199 908.20776 -58.021912 -43.32334 -2.5779394 Loop time of 7.31e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3499262 -8.4857429 -5.3419215) to (7.3499262 8.4857429 5.3419215) with tilt (0.002244512 0.00085690331 -0.00010209805) triclinic box = (-7.3499262 -8.4878686 -5.3419215) to (7.3499262 8.4878686 5.3419215) with tilt (0.002244512 0.00085690331 -0.00010209805) triclinic box = (-7.3499262 -8.4878686 -5.3432597) to (7.3499262 8.4878686 5.3432597) with tilt (0.002244512 0.00085690331 -0.00010209805) triclinic box = (-7.3499262 -8.4878686 -5.3432597) to (7.3499262 8.4878686 5.3432597) with tilt (0.0022450742 0.00085690331 -0.00010209805) triclinic box = (-7.3499262 -8.4878686 -5.3432597) to (7.3499262 8.4878686 5.3432597) with tilt (0.0022450742 0.00085711797 -0.00010209805) triclinic box = (-7.3499262 -8.4878686 -5.3432597) to (7.3499262 8.4878686 5.3432597) with tilt (0.0022450742 0.00085711797 -0.00010212363) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175613 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022170551 estimated relative force accuracy = 6.6765957e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.034438656 -3.8316602 7985.0252 7882.204 62.85523 -58.793499 -43.898465 -2.6166964 -88.360185 7880.6072 7779.1306 62.033289 -58.024672 -43.324417 -2.5824785 Loop time of 6.01e-07 on 1 procs for 0 steps with 216 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3517669 -8.4878686 -5.3432597) to (7.3517669 8.4878686 5.3432597) with tilt (0.0022450742 0.00085711797 -0.00010212363) triclinic box = (-7.3517669 -8.4899943 -5.3432597) to (7.3517669 8.4899943 5.3432597) with tilt (0.0022450742 0.00085711797 -0.00010212363) triclinic box = (-7.3517669 -8.4899943 -5.3445978) to (7.3517669 8.4899943 5.3445978) with tilt (0.0022450742 0.00085711797 -0.00010212363) triclinic box = (-7.3517669 -8.4899943 -5.3445978) to (7.3517669 8.4899943 5.3445978) with tilt (0.0022456365 0.00085711797 -0.00010212363) triclinic box = (-7.3517669 -8.4899943 -5.3445978) to (7.3517669 8.4899943 5.3445978) with tilt (0.0022456365 0.00085733262 -0.00010212363) triclinic box = (-7.3517669 -8.4899943 -5.3445978) to (7.3517669 8.4899943 5.3445978) with tilt (0.0022456365 0.00085733262 -0.0001021492) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174365 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022185745 estimated relative force accuracy = 6.6811711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.029544165 -3.8316882 7139.6754 7036.8218 -793.57385 -58.803815 -43.901749 -2.6256978 -88.36083 7046.3118 6944.8032 -783.1965 -58.034853 -43.327657 -2.5913623 Loop time of 6.72e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3536076 -8.4899943 -5.3445978) to (7.3536076 8.4899943 5.3445978) with tilt (0.0022456365 0.00085733262 -0.0001021492) triclinic box = (-7.3536076 -8.49212 -5.3445978) to (7.3536076 8.49212 5.3445978) with tilt (0.0022456365 0.00085733262 -0.0001021492) triclinic box = (-7.3536076 -8.49212 -5.345936) to (7.3536076 8.49212 5.345936) with tilt (0.0022456365 0.00085733262 -0.0001021492) triclinic box = (-7.3536076 -8.49212 -5.345936) to (7.3536076 8.49212 5.345936) with tilt (0.0022461987 0.00085733262 -0.0001021492) triclinic box = (-7.3536076 -8.49212 -5.345936) to (7.3536076 8.49212 5.345936) with tilt (0.0022461987 0.00085754728 -0.0001021492) triclinic box = (-7.3536076 -8.49212 -5.345936) to (7.3536076 8.49212 5.345936) with tilt (0.0022461987 0.00085754728 -0.00010217478) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173118 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022200947 estimated relative force accuracy = 6.6857492e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.024649235 -3.831712 6295.0426 6192.1777 -1649.2415 -58.806027 -43.941625 -2.6111743 -88.361378 6212.724 6111.2042 -1627.6748 -58.037037 -43.367012 -2.5770287 Loop time of 5.91e-07 on 1 procs for 0 steps with 216 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99192 ave 99192 max 99192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99192 Ave neighs/atom = 459.22222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3554483 -8.49212 -5.345936) to (7.3554483 8.49212 5.345936) with tilt (0.0022461987 0.00085754728 -0.00010217478) triclinic box = (-7.3554483 -8.4942457 -5.345936) to (7.3554483 8.4942457 5.345936) with tilt (0.0022461987 0.00085754728 -0.00010217478) triclinic box = (-7.3554483 -8.4942457 -5.3472741) to (7.3554483 8.4942457 5.3472741) with tilt (0.0022461987 0.00085754728 -0.00010217478) triclinic box = (-7.3554483 -8.4942457 -5.3472741) to (7.3554483 8.4942457 5.3472741) with tilt (0.002246761 0.00085754728 -0.00010217478) triclinic box = (-7.3554483 -8.4942457 -5.3472741) to (7.3554483 8.4942457 5.3472741) with tilt (0.002246761 0.00085776193 -0.00010217478) triclinic box = (-7.3554483 -8.4942457 -5.3472741) to (7.3554483 8.4942457 5.3472741) with tilt (0.002246761 0.00085776193 -0.00010220035) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917187 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022216158 estimated relative force accuracy = 6.69033e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.019754346 -3.8317303 5451.3866 5348.4683 -2504.0236 -58.826646 -43.953245 -2.6116971 -88.361801 5380.1003 5278.5279 -2471.2791 -58.057385 -43.37848 -2.5775446 Loop time of 6.51e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98832 ave 98832 max 98832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98832 Ave neighs/atom = 457.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.357289 -8.4942457 -5.3472741) to (7.357289 8.4942457 5.3472741) with tilt (0.002246761 0.00085776193 -0.00010220035) triclinic box = (-7.357289 -8.4963714 -5.3472741) to (7.357289 8.4963714 5.3472741) with tilt (0.002246761 0.00085776193 -0.00010220035) triclinic box = (-7.357289 -8.4963714 -5.3486123) to (7.357289 8.4963714 5.3486123) with tilt (0.002246761 0.00085776193 -0.00010220035) triclinic box = (-7.357289 -8.4963714 -5.3486123) to (7.357289 8.4963714 5.3486123) with tilt (0.0022473232 0.00085776193 -0.00010220035) triclinic box = (-7.357289 -8.4963714 -5.3486123) to (7.357289 8.4963714 5.3486123) with tilt (0.0022473232 0.00085797659 -0.00010220035) triclinic box = (-7.357289 -8.4963714 -5.3486123) to (7.357289 8.4963714 5.3486123) with tilt (0.0022473232 0.00085797659 -0.00010222593) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170623 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022231378 estimated relative force accuracy = 6.6949134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.014860379 -3.8317426 4608.9168 4506.0184 -3357.7159 -58.805577 -43.956911 -2.6164513 -88.362084 4548.6473 4447.0944 -3313.8079 -58.036592 -43.382098 -2.5822367 Loop time of 6.01e-07 on 1 procs for 0 steps with 216 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98664 ave 98664 max 98664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98664 Ave neighs/atom = 456.77778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3591297 -8.4963714 -5.3486123) to (7.3591297 8.4963714 5.3486123) with tilt (0.0022473232 0.00085797659 -0.00010222593) triclinic box = (-7.3591297 -8.4984971 -5.3486123) to (7.3591297 8.4984971 5.3486123) with tilt (0.0022473232 0.00085797659 -0.00010222593) triclinic box = (-7.3591297 -8.4984971 -5.3499505) to (7.3591297 8.4984971 5.3499505) with tilt (0.0022473232 0.00085797659 -0.00010222593) triclinic box = (-7.3591297 -8.4984971 -5.3499505) to (7.3591297 8.4984971 5.3499505) with tilt (0.0022478855 0.00085797659 -0.00010222593) triclinic box = (-7.3591297 -8.4984971 -5.3499505) to (7.3591297 8.4984971 5.3499505) with tilt (0.0022478855 0.00085819124 -0.00010222593) triclinic box = (-7.3591297 -8.4984971 -5.3499505) to (7.3591297 8.4984971 5.3499505) with tilt (0.0022478855 0.00085819124 -0.00010225151) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169376 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022246606 estimated relative force accuracy = 6.6994994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.0099654402 -3.8317492 3767.4958 3664.5717 -4210.4851 -58.816791 -43.952 -2.6214954 -88.362236 3718.2293 3616.6511 -4155.4258 -58.047659 -43.377251 -2.5872148 Loop time of 6.72e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3609704 -8.4984971 -5.3499505) to (7.3609704 8.4984971 5.3499505) with tilt (0.0022478855 0.00085819124 -0.00010225151) triclinic box = (-7.3609704 -8.5006227 -5.3499505) to (7.3609704 8.5006227 5.3499505) with tilt (0.0022478855 0.00085819124 -0.00010225151) triclinic box = (-7.3609704 -8.5006227 -5.3512886) to (7.3609704 8.5006227 5.3512886) with tilt (0.0022478855 0.00085819124 -0.00010225151) triclinic box = (-7.3609704 -8.5006227 -5.3512886) to (7.3609704 8.5006227 5.3512886) with tilt (0.0022484477 0.00085819124 -0.00010225151) triclinic box = (-7.3609704 -8.5006227 -5.3512886) to (7.3609704 8.5006227 5.3512886) with tilt (0.0022484477 0.0008584059 -0.00010225151) triclinic box = (-7.3609704 -8.5006227 -5.3512886) to (7.3609704 8.5006227 5.3512886) with tilt (0.0022484477 0.0008584059 -0.00010227708) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29168129 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022261844 estimated relative force accuracy = 6.7040882e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.0050693781 -3.8317526 2926.4817 2823.4853 -5062.4159 -58.857627 -44.005144 -2.6075575 -88.362316 2888.2129 2786.5633 -4996.2161 -58.087962 -43.429701 -2.5734592 Loop time of 5.91e-07 on 1 procs for 0 steps with 216 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3628111 -8.5006227 -5.3512886) to (7.3628111 8.5006227 5.3512886) with tilt (0.0022484477 0.0008584059 -0.00010227708) triclinic box = (-7.3628111 -8.5027484 -5.3512886) to (7.3628111 8.5027484 5.3512886) with tilt (0.0022484477 0.0008584059 -0.00010227708) triclinic box = (-7.3628111 -8.5027484 -5.3526268) to (7.3628111 8.5027484 5.3526268) with tilt (0.0022484477 0.0008584059 -0.00010227708) triclinic box = (-7.3628111 -8.5027484 -5.3526268) to (7.3628111 8.5027484 5.3526268) with tilt (0.00224901 0.0008584059 -0.00010227708) triclinic box = (-7.3628111 -8.5027484 -5.3526268) to (7.3628111 8.5027484 5.3526268) with tilt (0.00224901 0.00085862055 -0.00010227708) triclinic box = (-7.3628111 -8.5027484 -5.3526268) to (7.3628111 8.5027484 5.3526268) with tilt (0.00224901 0.00085862055 -0.00010230266) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166882 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002227709 estimated relative force accuracy = 6.7086795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.00055694152 -3.8317443 2088.2706 1985.3108 -5913.1929 -58.820831 -44.011533 -2.6076205 -88.362124 2060.9628 1959.3495 -5835.8677 -58.051647 -43.436005 -2.5735214 Loop time of 5.61e-07 on 1 procs for 0 steps with 216 atoms 178.3% 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 | | 5.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3646518 -8.5027484 -5.3526268) to (7.3646518 8.5027484 5.3526268) with tilt (0.00224901 0.00085862055 -0.00010230266) triclinic box = (-7.3646518 -8.5048741 -5.3526268) to (7.3646518 8.5048741 5.3526268) with tilt (0.00224901 0.00085862055 -0.00010230266) triclinic box = (-7.3646518 -8.5048741 -5.3539649) to (7.3646518 8.5048741 5.3539649) with tilt (0.00224901 0.00085862055 -0.00010230266) triclinic box = (-7.3646518 -8.5048741 -5.3539649) to (7.3646518 8.5048741 5.3539649) with tilt (0.0022495723 0.00085862055 -0.00010230266) triclinic box = (-7.3646518 -8.5048741 -5.3539649) to (7.3646518 8.5048741 5.3539649) with tilt (0.0022495723 0.00085883521 -0.00010230266) triclinic box = (-7.3646518 -8.5048741 -5.3539649) to (7.3646518 8.5048741 5.3539649) with tilt (0.0022495723 0.00085883521 -0.00010232823) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29165635 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022292345 estimated relative force accuracy = 6.7132736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.0047747953 -3.8317374 1249.2413 1146.2616 -6763.2831 -58.819295 -43.993268 -2.6203621 -88.361965 1232.9053 1131.2722 -6674.8415 -58.050131 -43.41798 -2.5860963 Loop time of 6.01e-07 on 1 procs for 0 steps with 216 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3664925 -8.5048741 -5.3539649) to (7.3664925 8.5048741 5.3539649) with tilt (0.0022495723 0.00085883521 -0.00010232823) triclinic box = (-7.3664925 -8.5069998 -5.3539649) to (7.3664925 8.5069998 5.3539649) with tilt (0.0022495723 0.00085883521 -0.00010232823) triclinic box = (-7.3664925 -8.5069998 -5.3553031) to (7.3664925 8.5069998 5.3553031) with tilt (0.0022495723 0.00085883521 -0.00010232823) triclinic box = (-7.3664925 -8.5069998 -5.3553031) to (7.3664925 8.5069998 5.3553031) with tilt (0.0022501345 0.00085883521 -0.00010232823) triclinic box = (-7.3664925 -8.5069998 -5.3553031) to (7.3664925 8.5069998 5.3553031) with tilt (0.0022501345 0.00085904987 -0.00010232823) triclinic box = (-7.3664925 -8.5069998 -5.3553031) to (7.3664925 8.5069998 5.3553031) with tilt (0.0022501345 0.00085904987 -0.00010235381) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164388 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022307609 estimated relative force accuracy = 6.7178702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.0096723915 -3.8317261 410.91082 307.82249 -7612.4382 -58.887973 -44.041747 -2.611589 -88.361705 405.53745 303.79718 -7512.8924 -58.117911 -43.465824 -2.577438 Loop time of 6.52e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3683332 -8.5069998 -5.3553031) to (7.3683332 8.5069998 5.3553031) with tilt (0.0022501345 0.00085904987 -0.00010235381) triclinic box = (-7.3683332 -8.5091255 -5.3553031) to (7.3683332 8.5091255 5.3553031) with tilt (0.0022501345 0.00085904987 -0.00010235381) triclinic box = (-7.3683332 -8.5091255 -5.3566412) to (7.3683332 8.5091255 5.3566412) with tilt (0.0022501345 0.00085904987 -0.00010235381) triclinic box = (-7.3683332 -8.5091255 -5.3566412) to (7.3683332 8.5091255 5.3566412) with tilt (0.0022506968 0.00085904987 -0.00010235381) triclinic box = (-7.3683332 -8.5091255 -5.3566412) to (7.3683332 8.5091255 5.3566412) with tilt (0.0022506968 0.00085926452 -0.00010235381) triclinic box = (-7.3683332 -8.5091255 -5.3566412) to (7.3683332 8.5091255 5.3566412) with tilt (0.0022506968 0.00085926452 -0.00010237938) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29163142 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022322882 estimated relative force accuracy = 6.7224696e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.014570319 -3.8317112 -426.69584 -529.73029 -8460.9674 -58.844608 -44.060727 -2.6045651 -88.361359 -421.11606 -522.80315 -8350.3256 -58.075113 -43.484556 -2.5705059 Loop time of 5.61e-07 on 1 procs for 0 steps with 216 atoms 356.5% 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 | | 5.61e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3701739 -8.5091255 -5.3566412) to (7.3701739 8.5091255 5.3566412) with tilt (0.0022506968 0.00085926452 -0.00010237938) triclinic box = (-7.3701739 -8.5112512 -5.3566412) to (7.3701739 8.5112512 5.3566412) with tilt (0.0022506968 0.00085926452 -0.00010237938) triclinic box = (-7.3701739 -8.5112512 -5.3579794) to (7.3701739 8.5112512 5.3579794) with tilt (0.0022506968 0.00085926452 -0.00010237938) triclinic box = (-7.3701739 -8.5112512 -5.3579794) to (7.3701739 8.5112512 5.3579794) with tilt (0.002251259 0.00085926452 -0.00010237938) triclinic box = (-7.3701739 -8.5112512 -5.3579794) to (7.3701739 8.5112512 5.3579794) with tilt (0.002251259 0.00085947918 -0.00010237938) triclinic box = (-7.3701739 -8.5112512 -5.3579794) to (7.3701739 8.5112512 5.3579794) with tilt (0.002251259 0.00085947918 -0.00010240496) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161895 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022338163 estimated relative force accuracy = 6.7270716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.019468139 -3.8316904 -1263.2199 -1366.2938 -9308.3749 -58.852431 -44.056099 -2.616436 -88.36088 -1246.7011 -1348.4271 -9186.6518 -58.082833 -43.479989 -2.5822215 Loop time of 6.11e-07 on 1 procs for 0 steps with 216 atoms 327.3% 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 | | 6.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3720146 -8.5112512 -5.3579794) to (7.3720146 8.5112512 5.3579794) with tilt (0.002251259 0.00085947918 -0.00010240496) triclinic box = (-7.3720146 -8.5133769 -5.3579794) to (7.3720146 8.5133769 5.3579794) with tilt (0.002251259 0.00085947918 -0.00010240496) triclinic box = (-7.3720146 -8.5133769 -5.3593176) to (7.3720146 8.5133769 5.3593176) with tilt (0.002251259 0.00085947918 -0.00010240496) triclinic box = (-7.3720146 -8.5133769 -5.3593176) to (7.3720146 8.5133769 5.3593176) with tilt (0.0022518213 0.00085947918 -0.00010240496) triclinic box = (-7.3720146 -8.5133769 -5.3593176) to (7.3720146 8.5133769 5.3593176) with tilt (0.0022518213 0.00085969383 -0.00010240496) triclinic box = (-7.3720146 -8.5133769 -5.3593176) to (7.3720146 8.5133769 5.3593176) with tilt (0.0022518213 0.00085969383 -0.00010243054) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29160649 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022353454 estimated relative force accuracy = 6.7316762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.024366663 -3.8316645 -2098.9447 -2202.0438 -10154.872 -58.861834 -44.061805 -2.6133627 -88.360283 -2071.4974 -2173.2482 -10022.08 -58.092113 -43.485621 -2.5791885 Loop time of 6.01e-07 on 1 procs for 0 steps with 216 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3738553 -8.5133769 -5.3593176) to (7.3738553 8.5133769 5.3593176) with tilt (0.0022518213 0.00085969383 -0.00010243054) triclinic box = (-7.3738553 -8.5155026 -5.3593176) to (7.3738553 8.5155026 5.3593176) with tilt (0.0022518213 0.00085969383 -0.00010243054) triclinic box = (-7.3738553 -8.5155026 -5.3606557) to (7.3738553 8.5155026 5.3606557) with tilt (0.0022518213 0.00085969383 -0.00010243054) triclinic box = (-7.3738553 -8.5155026 -5.3606557) to (7.3738553 8.5155026 5.3606557) with tilt (0.0022523835 0.00085969383 -0.00010243054) triclinic box = (-7.3738553 -8.5155026 -5.3606557) to (7.3738553 8.5155026 5.3606557) with tilt (0.0022523835 0.00085990849 -0.00010243054) triclinic box = (-7.3738553 -8.5155026 -5.3606557) to (7.3738553 8.5155026 5.3606557) with tilt (0.0022523835 0.00085990849 -0.00010245611) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159402 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022368753 estimated relative force accuracy = 6.7362835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.029266184 -3.8316324 -2933.4442 -3036.5542 -11000.386 -58.867703 -44.104888 -2.6020235 -88.359543 -2895.0843 -2996.846 -10856.537 -58.097906 -43.52814 -2.5679976 Loop time of 6.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98064 ave 98064 max 98064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98064 Ave neighs/atom = 454 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.375696 -8.5155026 -5.3606557) to (7.375696 8.5155026 5.3606557) with tilt (0.0022523835 0.00085990849 -0.00010245611) triclinic box = (-7.375696 -8.5176282 -5.3606557) to (7.375696 8.5176282 5.3606557) with tilt (0.0022523835 0.00085990849 -0.00010245611) triclinic box = (-7.375696 -8.5176282 -5.3619939) to (7.375696 8.5176282 5.3619939) with tilt (0.0022523835 0.00085990849 -0.00010245611) triclinic box = (-7.375696 -8.5176282 -5.3619939) to (7.375696 8.5176282 5.3619939) with tilt (0.0022529458 0.00085990849 -0.00010245611) triclinic box = (-7.375696 -8.5176282 -5.3619939) to (7.375696 8.5176282 5.3619939) with tilt (0.0022529458 0.00086012314 -0.00010245611) triclinic box = (-7.375696 -8.5176282 -5.3619939) to (7.375696 8.5176282 5.3619939) with tilt (0.0022529458 0.00086012314 -0.00010248169) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29158156 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022384061 estimated relative force accuracy = 6.7408934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.034166667 -3.8315958 -3767.3208 -3870.436 -11844.82 -58.885243 -44.040974 -2.6185012 -88.358699 -3718.0565 -3819.8234 -11689.928 -58.115216 -43.465062 -2.5842597 Loop time of 7.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98040 ave 98040 max 98040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98040 Ave neighs/atom = 453.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3775367 -8.5176282 -5.3619939) to (7.3775367 8.5176282 5.3619939) with tilt (0.0022529458 0.00086012314 -0.00010248169) triclinic box = (-7.3775367 -8.5197539 -5.3619939) to (7.3775367 8.5197539 5.3619939) with tilt (0.0022529458 0.00086012314 -0.00010248169) triclinic box = (-7.3775367 -8.5197539 -5.363332) to (7.3775367 8.5197539 5.363332) with tilt (0.0022529458 0.00086012314 -0.00010248169) triclinic box = (-7.3775367 -8.5197539 -5.363332) to (7.3775367 8.5197539 5.363332) with tilt (0.002253508 0.00086012314 -0.00010248169) triclinic box = (-7.3775367 -8.5197539 -5.363332) to (7.3775367 8.5197539 5.363332) with tilt (0.002253508 0.0008603378 -0.00010248169) triclinic box = (-7.3775367 -8.5197539 -5.363332) to (7.3775367 8.5197539 5.363332) with tilt (0.002253508 0.0008603378 -0.00010250726) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2915691 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022399378 estimated relative force accuracy = 6.745506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.03906718 -3.8315553 -4600.347 -4703.4876 -12688.603 -58.869364 -44.100373 -2.6109876 -88.357766 -4540.1895 -4641.9814 -12522.677 -58.099545 -43.523684 -2.5768444 Loop time of 6.31e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97776 ave 97776 max 97776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97776 Ave neighs/atom = 452.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3793774 -8.5197539 -5.363332) to (7.3793774 8.5197539 5.363332) with tilt (0.002253508 0.0008603378 -0.00010250726) triclinic box = (-7.3793774 -8.5218796 -5.363332) to (7.3793774 8.5218796 5.363332) with tilt (0.002253508 0.0008603378 -0.00010250726) triclinic box = (-7.3793774 -8.5218796 -5.3646702) to (7.3793774 8.5218796 5.3646702) with tilt (0.002253508 0.0008603378 -0.00010250726) triclinic box = (-7.3793774 -8.5218796 -5.3646702) to (7.3793774 8.5218796 5.3646702) with tilt (0.0022540703 0.0008603378 -0.00010250726) triclinic box = (-7.3793774 -8.5218796 -5.3646702) to (7.3793774 8.5218796 5.3646702) with tilt (0.0022540703 0.00086055245 -0.00010250726) triclinic box = (-7.3793774 -8.5218796 -5.3646702) to (7.3793774 8.5218796 5.3646702) with tilt (0.0022540703 0.00086055245 -0.00010253284) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29155664 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022414703 estimated relative force accuracy = 6.7501213e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.043969042 -3.831505 -5430.5952 -5533.4903 -13531.459 -58.786716 -44.162871 -2.5971651 -88.356605 -5359.5807 -5461.1304 -13354.511 -58.017977 -43.585365 -2.5632027 Loop time of 6.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3812181 -8.5218796 -5.3646702) to (7.3812181 8.5218796 5.3646702) with tilt (0.0022540703 0.00086055245 -0.00010253284) triclinic box = (-7.3812181 -8.5240053 -5.3646702) to (7.3812181 8.5240053 5.3646702) with tilt (0.0022540703 0.00086055245 -0.00010253284) triclinic box = (-7.3812181 -8.5240053 -5.3660083) to (7.3812181 8.5240053 5.3660083) with tilt (0.0022540703 0.00086055245 -0.00010253284) triclinic box = (-7.3812181 -8.5240053 -5.3660083) to (7.3812181 8.5240053 5.3660083) with tilt (0.0022546325 0.00086055245 -0.00010253284) triclinic box = (-7.3812181 -8.5240053 -5.3660083) to (7.3812181 8.5240053 5.3660083) with tilt (0.0022546325 0.00086076711 -0.00010253284) triclinic box = (-7.3812181 -8.5240053 -5.3660083) to (7.3812181 8.5240053 5.3660083) with tilt (0.0022546325 0.00086076711 -0.00010255841) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29154418 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022430038 estimated relative force accuracy = 6.7547392e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.048870818 -3.8314553 -6261.7079 -6364.9296 -14373.608 -58.892472 -44.151832 -2.608449 -88.355459 -6179.8252 -6281.6971 -14185.648 -58.122351 -43.57447 -2.574339 Loop time of 6.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3830588 -8.5240053 -5.3660083) to (7.3830588 8.5240053 5.3660083) with tilt (0.0022546325 0.00086076711 -0.00010255841) triclinic box = (-7.3830588 -8.526131 -5.3660083) to (7.3830588 8.526131 5.3660083) with tilt (0.0022546325 0.00086076711 -0.00010255841) triclinic box = (-7.3830588 -8.526131 -5.3673465) to (7.3830588 8.526131 5.3673465) with tilt (0.0022546325 0.00086076711 -0.00010255841) triclinic box = (-7.3830588 -8.526131 -5.3673465) to (7.3830588 8.526131 5.3673465) with tilt (0.0022551948 0.00086076711 -0.00010255841) triclinic box = (-7.3830588 -8.526131 -5.3673465) to (7.3830588 8.526131 5.3673465) with tilt (0.0022551948 0.00086098176 -0.00010255841) triclinic box = (-7.3830588 -8.526131 -5.3673465) to (7.3830588 8.526131 5.3673465) with tilt (0.0022551948 0.00086098176 -0.00010258399) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29153172 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022445381 estimated relative force accuracy = 6.7593598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.053772092 -3.8314004 -7092.1343 -7195.3733 -15214.866 -58.901885 -44.166054 -2.6046881 -88.354193 -6999.3924 -7101.2814 -15015.905 -58.131641 -43.588507 -2.5706273 Loop time of 7.51e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3848995 -8.526131 -5.3673465) to (7.3848995 8.526131 5.3673465) with tilt (0.0022551948 0.00086098176 -0.00010258399) triclinic box = (-7.3848995 -8.5282567 -5.3673465) to (7.3848995 8.5282567 5.3673465) with tilt (0.0022551948 0.00086098176 -0.00010258399) triclinic box = (-7.3848995 -8.5282567 -5.3686846) to (7.3848995 8.5282567 5.3686846) with tilt (0.0022551948 0.00086098176 -0.00010258399) triclinic box = (-7.3848995 -8.5282567 -5.3686846) to (7.3848995 8.5282567 5.3686846) with tilt (0.002255757 0.00086098176 -0.00010258399) triclinic box = (-7.3848995 -8.5282567 -5.3686846) to (7.3848995 8.5282567 5.3686846) with tilt (0.002255757 0.00086119642 -0.00010258399) triclinic box = (-7.3848995 -8.5282567 -5.3686846) to (7.3848995 8.5282567 5.3686846) with tilt (0.002255757 0.00086119642 -0.00010260956) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29151926 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022460733 estimated relative force accuracy = 6.763983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.058673903 -3.8313399 -7921.7168 -8024.9657 -16055.109 -58.892989 -44.150098 -2.6144979 -88.352799 -7818.1266 -7920.0254 -15845.161 -58.122861 -43.572759 -2.5803088 Loop time of 6.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97392 ave 97392 max 97392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97392 Ave neighs/atom = 450.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3867402 -8.5282567 -5.3686846) to (7.3867402 8.5282567 5.3686846) with tilt (0.002255757 0.00086119642 -0.00010260956) triclinic box = (-7.3867402 -8.5303824 -5.3686846) to (7.3867402 8.5303824 5.3686846) with tilt (0.002255757 0.00086119642 -0.00010260956) triclinic box = (-7.3867402 -8.5303824 -5.3700228) to (7.3867402 8.5303824 5.3700228) with tilt (0.002255757 0.00086119642 -0.00010260956) triclinic box = (-7.3867402 -8.5303824 -5.3700228) to (7.3867402 8.5303824 5.3700228) with tilt (0.0022563193 0.00086119642 -0.00010260956) triclinic box = (-7.3867402 -8.5303824 -5.3700228) to (7.3867402 8.5303824 5.3700228) with tilt (0.0022563193 0.00086141107 -0.00010260956) triclinic box = (-7.3867402 -8.5303824 -5.3700228) to (7.3867402 8.5303824 5.3700228) with tilt (0.0022563193 0.00086141107 -0.00010263514) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2915068 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022476094 estimated relative force accuracy = 6.7686089e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.063576359 -3.831274 -8750.3378 -8853.5308 -16894.247 -58.846131 -44.096995 -2.6617894 -88.351279 -8635.912 -8737.7555 -16673.325 -58.076616 -43.520351 -2.6269819 Loop time of 6.91e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.388581 -8.5303824 -5.3700228) to (7.388581 8.5303824 5.3700228) with tilt (0.0022563193 0.00086141107 -0.00010263514) triclinic box = (-7.388581 -8.5325081 -5.3700228) to (7.388581 8.5325081 5.3700228) with tilt (0.0022563193 0.00086141107 -0.00010263514) triclinic box = (-7.388581 -8.5325081 -5.371361) to (7.388581 8.5325081 5.371361) with tilt (0.0022563193 0.00086141107 -0.00010263514) triclinic box = (-7.388581 -8.5325081 -5.371361) to (7.388581 8.5325081 5.371361) with tilt (0.0022568815 0.00086141107 -0.00010263514) triclinic box = (-7.388581 -8.5325081 -5.371361) to (7.388581 8.5325081 5.371361) with tilt (0.0022568815 0.00086162573 -0.00010263514) triclinic box = (-7.388581 -8.5325081 -5.371361) to (7.388581 8.5325081 5.371361) with tilt (0.0022568815 0.00086162573 -0.00010266072) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29149435 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022491464 estimated relative force accuracy = 6.7732375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.068479765 -3.8312045 -9578.154 -9681.4568 -17732.845 -58.919315 -44.21971 -2.600903 -88.349676 -9452.903 -9554.855 -17500.958 -58.148843 -43.64146 -2.5668917 Loop time of 7.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3904217 -8.5325081 -5.371361) to (7.3904217 8.5325081 5.371361) with tilt (0.0022568815 0.00086162573 -0.00010266072) triclinic box = (-7.3904217 -8.5346337 -5.371361) to (7.3904217 8.5346337 5.371361) with tilt (0.0022568815 0.00086162573 -0.00010266072) triclinic box = (-7.3904217 -8.5346337 -5.3726991) to (7.3904217 8.5346337 5.3726991) with tilt (0.0022568815 0.00086162573 -0.00010266072) triclinic box = (-7.3904217 -8.5346337 -5.3726991) to (7.3904217 8.5346337 5.3726991) with tilt (0.0022574438 0.00086162573 -0.00010266072) triclinic box = (-7.3904217 -8.5346337 -5.3726991) to (7.3904217 8.5346337 5.3726991) with tilt (0.0022574438 0.00086184038 -0.00010266072) triclinic box = (-7.3904217 -8.5346337 -5.3726991) to (7.3904217 8.5346337 5.3726991) with tilt (0.0022574438 0.00086184038 -0.00010268629) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29148189 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022506842 estimated relative force accuracy = 6.7778686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.073382368 -3.8311296 -10405.093 -10508.442 -18570.4 -58.942649 -44.214693 -2.606043 -88.347948 -10269.028 -10371.026 -18327.56 -58.171872 -43.63651 -2.5719645 Loop time of 7.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3922624 -8.5346337 -5.3726991) to (7.3922624 8.5346337 5.3726991) with tilt (0.0022574438 0.00086184038 -0.00010268629) triclinic box = (-7.3922624 -8.5367594 -5.3726991) to (7.3922624 8.5367594 5.3726991) with tilt (0.0022574438 0.00086184038 -0.00010268629) triclinic box = (-7.3922624 -8.5367594 -5.3740373) to (7.3922624 8.5367594 5.3740373) with tilt (0.0022574438 0.00086184038 -0.00010268629) triclinic box = (-7.3922624 -8.5367594 -5.3740373) to (7.3922624 8.5367594 5.3740373) with tilt (0.002258006 0.00086184038 -0.00010268629) triclinic box = (-7.3922624 -8.5367594 -5.3740373) to (7.3922624 8.5367594 5.3740373) with tilt (0.002258006 0.00086205504 -0.00010268629) triclinic box = (-7.3922624 -8.5367594 -5.3740373) to (7.3922624 8.5367594 5.3740373) with tilt (0.002258006 0.00086205504 -0.00010271187) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29146944 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022522229 estimated relative force accuracy = 6.7825025e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.078285736 -3.83105 -11231.275 -11334.617 -19407.188 -58.924704 -44.242207 -2.5992091 -88.346114 -11084.406 -11186.397 -19153.406 -58.154161 -43.663663 -2.5652199 Loop time of 6.72e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3941031 -8.5367594 -5.3740373) to (7.3941031 8.5367594 5.3740373) with tilt (0.002258006 0.00086205504 -0.00010271187) triclinic box = (-7.3941031 -8.5388851 -5.3740373) to (7.3941031 8.5388851 5.3740373) with tilt (0.002258006 0.00086205504 -0.00010271187) triclinic box = (-7.3941031 -8.5388851 -5.3753754) to (7.3941031 8.5388851 5.3753754) with tilt (0.002258006 0.00086205504 -0.00010271187) triclinic box = (-7.3941031 -8.5388851 -5.3753754) to (7.3941031 8.5388851 5.3753754) with tilt (0.0022585683 0.00086205504 -0.00010271187) triclinic box = (-7.3941031 -8.5388851 -5.3753754) to (7.3941031 8.5388851 5.3753754) with tilt (0.0022585683 0.00086226969 -0.00010271187) triclinic box = (-7.3941031 -8.5388851 -5.3753754) to (7.3941031 8.5388851 5.3753754) with tilt (0.0022585683 0.00086226969 -0.00010273744) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29145699 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022537626 estimated relative force accuracy = 6.787139e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.083189605 -3.8309652 -12056.507 -12159.894 -20242.984 -58.946904 -44.247485 -2.6043598 -88.344158 -11898.847 -12000.883 -19978.272 -58.176072 -43.668873 -2.5703033 Loop time of 5.51e-07 on 1 procs for 0 steps with 216 atoms 181.5% 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 | | 5.51e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3959438 -8.5388851 -5.3753754) to (7.3959438 8.5388851 5.3753754) with tilt (0.0022585683 0.00086226969 -0.00010273744) triclinic box = (-7.3959438 -8.5410108 -5.3753754) to (7.3959438 8.5410108 5.3753754) with tilt (0.0022585683 0.00086226969 -0.00010273744) triclinic box = (-7.3959438 -8.5410108 -5.3767136) to (7.3959438 8.5410108 5.3767136) with tilt (0.0022585683 0.00086226969 -0.00010273744) triclinic box = (-7.3959438 -8.5410108 -5.3767136) to (7.3959438 8.5410108 5.3767136) with tilt (0.0022591305 0.00086226969 -0.00010273744) triclinic box = (-7.3959438 -8.5410108 -5.3767136) to (7.3959438 8.5410108 5.3767136) with tilt (0.0022591305 0.00086248435 -0.00010273744) triclinic box = (-7.3959438 -8.5410108 -5.3767136) to (7.3959438 8.5410108 5.3767136) with tilt (0.0022591305 0.00086248435 -0.00010276302) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29144453 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022553031 estimated relative force accuracy = 6.7917782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.088093237 -3.8308766 -12880.951 -12984.211 -21078.173 -58.818207 -44.270496 -2.5994512 -88.342113 -12712.511 -12814.42 -20802.539 -58.049057 -43.691582 -2.5654589 Loop time of 5.92e-07 on 1 procs for 0 steps with 216 atoms 168.9% 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 | | 5.92e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3977845 -8.5410108 -5.3767136) to (7.3977845 8.5410108 5.3767136) with tilt (0.0022591305 0.00086248435 -0.00010276302) triclinic box = (-7.3977845 -8.5431365 -5.3767136) to (7.3977845 8.5431365 5.3767136) with tilt (0.0022591305 0.00086248435 -0.00010276302) triclinic box = (-7.3977845 -8.5431365 -5.3780517) to (7.3977845 8.5431365 5.3780517) with tilt (0.0022591305 0.00086248435 -0.00010276302) triclinic box = (-7.3977845 -8.5431365 -5.3780517) to (7.3977845 8.5431365 5.3780517) with tilt (0.0022596928 0.00086248435 -0.00010276302) triclinic box = (-7.3977845 -8.5431365 -5.3780517) to (7.3977845 8.5431365 5.3780517) with tilt (0.0022596928 0.000862699 -0.00010276302) triclinic box = (-7.3977845 -8.5431365 -5.3780517) to (7.3977845 8.5431365 5.3780517) with tilt (0.0022596928 0.000862699 -0.00010278859) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29143208 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022568444 estimated relative force accuracy = 6.79642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.092997057 -3.8307758 -13701.933 -13805.358 -21912.165 -58.952655 -44.279121 -2.597689 -88.33979 -13522.756 -13624.829 -21625.625 -58.181747 -43.700095 -2.5637197 Loop time of 6.51e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3996252 -8.5431365 -5.3780517) to (7.3996252 8.5431365 5.3780517) with tilt (0.0022596928 0.000862699 -0.00010278859) triclinic box = (-7.3996252 -8.5452622 -5.3780517) to (7.3996252 8.5452622 5.3780517) with tilt (0.0022596928 0.000862699 -0.00010278859) triclinic box = (-7.3996252 -8.5452622 -5.3793899) to (7.3996252 8.5452622 5.3793899) with tilt (0.0022596928 0.000862699 -0.00010278859) triclinic box = (-7.3996252 -8.5452622 -5.3793899) to (7.3996252 8.5452622 5.3793899) with tilt (0.002260255 0.000862699 -0.00010278859) triclinic box = (-7.3996252 -8.5452622 -5.3793899) to (7.3996252 8.5452622 5.3793899) with tilt (0.002260255 0.00086291366 -0.00010278859) triclinic box = (-7.3996252 -8.5452622 -5.3793899) to (7.3996252 8.5452622 5.3793899) with tilt (0.002260255 0.00086291366 -0.00010281417) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29141963 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022583867 estimated relative force accuracy = 6.8010645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 246 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0.097901513 -3.8306764 -14524.612 -14628.062 -22745.362 -58.96475 -44.302596 -2.5935863 -88.337498 -14334.677 -14436.774 -22447.926 -58.193683 -43.723263 -2.5596706 Loop time of 6.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 226.18670869109433852 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-7.3609704 -8.5452622 -5.3793899) to (7.3609704 8.5452622 5.3793899) with tilt (0.002260255 0.00086291366 -0.00010281417) triclinic box = (-7.3609704 -8.5006227 -5.3793899) to (7.3609704 8.5006227 5.3793899) with tilt (0.002260255 0.00086291366 -0.00010281417) triclinic box = (-7.3609704 -8.5006227 -5.3512886) to (7.3609704 8.5006227 5.3512886) with tilt (0.002260255 0.00086291366 -0.00010281417) triclinic box = (-7.3609704 -8.5006227 -5.3512886) to (7.3609704 8.5006227 5.3512886) with tilt (0.0022484477 0.00086291366 -0.00010281417) triclinic box = (-7.3609704 -8.5006227 -5.3512886) to (7.3609704 8.5006227 5.3512886) with tilt (0.0022484477 0.0008584059 -0.00010281417) triclinic box = (-7.3609704 -8.5006227 -5.3512886) to (7.3609704 8.5006227 5.3512886) with tilt (0.0022484477 0.0008584059 -0.00010227708) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29168129 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022261844 estimated relative force accuracy = 6.7040882e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 246 Per MPI rank memory allocation (min/avg/max) = 15.91 | 15.91 | 15.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 246 0 -3.8317526 2926.4817 2823.4853 -5062.4159 -58.857627 -44.005144 -2.6075575 -88.362316 2888.2129 2786.5633 -4996.2161 -58.087962 -43.429701 -2.5734591 256 0 -3.831771 2544.5062 2458.124 -4447.3712 -54.531412 -36.313053 -2.3561717 -88.362739 2511.2324 2425.9798 -4389.2141 -53.81832 -35.838196 -2.3253607 Loop time of 0.286162 on 1 procs for 10 steps with 216 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -88.3623157933081 -88.3627386611167 -88.3627386611167 Force two-norm initial, final = 250.35739 219.14838 Force max component initial, final = 195.19715 171.55332 Final line search alpha, max atom move = 3.5577951e-11 6.1035156e-09 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12706 | 0.12706 | 0.12706 | 0.0 | 44.40 Bond | 0.0050153 | 0.0050153 | 0.0050153 | 0.0 | 1.75 Kspace | 0.052632 | 0.052632 | 0.052632 | 0.0 | 18.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013074 | 0.0013074 | 0.0013074 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0026e-05 | 7.0026e-05 | 7.0026e-05 | 0.0 | 0.02 Other | | 0.1001 | | | 34.97 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 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) = 0.29168167 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022260556 estimated relative force accuracy = 6.7037002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 256 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 256 0.0077879147 -3.831771 2543.6358 2457.2408 -4447.6299 -54.534009 -36.311294 -2.3595405 -88.362739 2510.3734 2425.1081 -4389.4694 -53.820882 -35.836461 -2.3286855 317 0.00059126583 -3.8317683 2346.6919 2251.5148 -4942.7871 -57.213806 -39.925651 -1.8716828 -88.362676 2316.0048 2222.0723 -4878.1516 -56.465636 -39.403554 -1.8472073 Loop time of 0.190032 on 1 procs for 61 steps with 216 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 = -88.3627386621983 -88.3626758670645 -88.3626763179022 Force two-norm initial, final = 2.6926284 0.2009239 Force max component initial, final = 0.17959358 0.013634914 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 61 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13044 | 0.13044 | 0.13044 | 0.0 | 68.64 Bond | 0.0045368 | 0.0045368 | 0.0045368 | 0.0 | 2.39 Kspace | 0.053266 | 0.053266 | 0.053266 | 0.0 | 28.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013257 | 0.0013257 | 0.0013257 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000465 | | | 0.24 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (-7.3256849 -8.5023248 -5.3493597) to (7.3256849 8.5023248 5.3493597) with tilt (0.0021940604 0.00079640434 -0.0001074415) triclinic box = (-7.3256849 -8.4598132 -5.3493597) to (7.3256849 8.4598132 5.3493597) with tilt (0.0021940604 0.00079640434 -0.0001074415) triclinic box = (-7.3256849 -8.4598132 -5.3226129) to (7.3256849 8.4598132 5.3226129) with tilt (0.0021940604 0.00079640434 -0.0001074415) triclinic box = (-7.3256849 -8.4598132 -5.3226129) to (7.3256849 8.4598132 5.3226129) with tilt (0.0021830901 0.00079640434 -0.0001074415) triclinic box = (-7.3256849 -8.4598132 -5.3226129) to (7.3256849 8.4598132 5.3226129) with tilt (0.0021830901 0.00079242232 -0.0001074415) triclinic box = (-7.3256849 -8.4598132 -5.3226129) to (7.3256849 8.4598132 5.3226129) with tilt (0.0021830901 0.00079242232 -0.00010690429) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2919312 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002195757 estimated relative force accuracy = 6.612457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.098151579 -3.8308216 19329.465 19234.718 12262.199 -57.089988 -39.644174 -1.8910059 -88.340844 19076.698 18983.19 12101.85 -56.343438 -39.125757 -1.8662777 Loop time of 7.82e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102672 ave 102672 max 102672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102672 Ave neighs/atom = 475.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3275255 -8.4598132 -5.3226129) to (7.3275255 8.4598132 5.3226129) with tilt (0.0021830901 0.00079242232 -0.00010690429) triclinic box = (-7.3275255 -8.4619388 -5.3226129) to (7.3275255 8.4619388 5.3226129) with tilt (0.0021830901 0.00079242232 -0.00010690429) triclinic box = (-7.3275255 -8.4619388 -5.3239503) to (7.3275255 8.4619388 5.3239503) with tilt (0.0021830901 0.00079242232 -0.00010690429) triclinic box = (-7.3275255 -8.4619388 -5.3239503) to (7.3275255 8.4619388 5.3239503) with tilt (0.0021836387 0.00079242232 -0.00010690429) triclinic box = (-7.3275255 -8.4619388 -5.3239503) to (7.3275255 8.4619388 5.3239503) with tilt (0.0021836387 0.00079262142 -0.00010690429) triclinic box = (-7.3275255 -8.4619388 -5.3239503) to (7.3275255 8.4619388 5.3239503) with tilt (0.0021836387 0.00079262142 -0.00010693115) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191872 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00021972636 estimated relative force accuracy = 6.616994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.093260821 -3.830916 18471.555 18376.888 11393.145 -57.122502 -39.677818 -1.8901925 -88.343023 18230.008 18136.578 11244.16 -56.375527 -39.158961 -1.8654749 Loop time of 8.32e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102672 ave 102672 max 102672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102672 Ave neighs/atom = 475.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3293662 -8.4619388 -5.3239503) to (7.3293662 8.4619388 5.3239503) with tilt (0.0021836387 0.00079262142 -0.00010693115) triclinic box = (-7.3293662 -8.4640644 -5.3239503) to (7.3293662 8.4640644 5.3239503) with tilt (0.0021836387 0.00079262142 -0.00010693115) triclinic box = (-7.3293662 -8.4640644 -5.3252876) to (7.3293662 8.4640644 5.3252876) with tilt (0.0021836387 0.00079262142 -0.00010693115) triclinic box = (-7.3293662 -8.4640644 -5.3252876) to (7.3293662 8.4640644 5.3252876) with tilt (0.0021841872 0.00079262142 -0.00010693115) triclinic box = (-7.3293662 -8.4640644 -5.3252876) to (7.3293662 8.4640644 5.3252876) with tilt (0.0021841872 0.00079282052 -0.00010693115) triclinic box = (-7.3293662 -8.4640644 -5.3252876) to (7.3293662 8.4640644 5.3252876) with tilt (0.0021841872 0.00079282052 -0.00010695801) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190623 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002198771 estimated relative force accuracy = 6.6215336e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.088369163 -3.8310063 17614.536 17519.727 10524.776 -57.115525 -39.700179 -1.8836053 -88.345106 17384.195 17290.626 10387.147 -56.368641 -39.18103 -1.8589739 Loop time of 6.72e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102384 ave 102384 max 102384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102384 Ave neighs/atom = 474 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3312068 -8.4640644 -5.3252876) to (7.3312068 8.4640644 5.3252876) with tilt (0.0021841872 0.00079282052 -0.00010695801) triclinic box = (-7.3312068 -8.4661899 -5.3252876) to (7.3312068 8.4661899 5.3252876) with tilt (0.0021841872 0.00079282052 -0.00010695801) triclinic box = (-7.3312068 -8.4661899 -5.326625) to (7.3312068 8.4661899 5.326625) with tilt (0.0021841872 0.00079282052 -0.00010695801) triclinic box = (-7.3312068 -8.4661899 -5.326625) to (7.3312068 8.4661899 5.326625) with tilt (0.0021847357 0.00079282052 -0.00010695801) triclinic box = (-7.3312068 -8.4661899 -5.326625) to (7.3312068 8.4661899 5.326625) with tilt (0.0021847357 0.00079301962 -0.00010695801) triclinic box = (-7.3312068 -8.4661899 -5.326625) to (7.3312068 8.4661899 5.326625) with tilt (0.0021847357 0.00079301962 -0.00010698487) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189375 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022002793 estimated relative force accuracy = 6.6260759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.083478057 -3.8310894 16758.669 16663.869 9657.7438 -57.104829 -39.68752 -1.8876925 -88.347021 16539.521 16445.96 9531.452 -56.358085 -39.168537 -1.8630077 Loop time of 6.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102264 ave 102264 max 102264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102264 Ave neighs/atom = 473.44444 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3330474 -8.4661899 -5.326625) to (7.3330474 8.4661899 5.326625) with tilt (0.0021847357 0.00079301962 -0.00010698487) triclinic box = (-7.3330474 -8.4683155 -5.326625) to (7.3330474 8.4683155 5.326625) with tilt (0.0021847357 0.00079301962 -0.00010698487) triclinic box = (-7.3330474 -8.4683155 -5.3279623) to (7.3330474 8.4683155 5.3279623) with tilt (0.0021847357 0.00079301962 -0.00010698487) triclinic box = (-7.3330474 -8.4683155 -5.3279623) to (7.3330474 8.4683155 5.3279623) with tilt (0.0021852842 0.00079301962 -0.00010698487) triclinic box = (-7.3330474 -8.4683155 -5.3279623) to (7.3330474 8.4683155 5.3279623) with tilt (0.0021852842 0.00079321872 -0.00010698487) triclinic box = (-7.3330474 -8.4683155 -5.3279623) to (7.3330474 8.4683155 5.3279623) with tilt (0.0021852842 0.00079321872 -0.00010701173) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188127 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022017886 estimated relative force accuracy = 6.6306208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.078586312 -3.8311693 15903.467 15808.616 8791.5226 -57.129917 -39.699479 -1.8877407 -88.348863 15695.502 15601.891 8676.5582 -56.382845 -39.180339 -1.8630552 Loop time of 7.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102240 ave 102240 max 102240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102240 Ave neighs/atom = 473.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.334888 -8.4683155 -5.3279623) to (7.334888 8.4683155 5.3279623) with tilt (0.0021852842 0.00079321872 -0.00010701173) triclinic box = (-7.334888 -8.4704411 -5.3279623) to (7.334888 8.4704411 5.3279623) with tilt (0.0021852842 0.00079321872 -0.00010701173) triclinic box = (-7.334888 -8.4704411 -5.3292996) to (7.334888 8.4704411 5.3292996) with tilt (0.0021852842 0.00079321872 -0.00010701173) triclinic box = (-7.334888 -8.4704411 -5.3292996) to (7.334888 8.4704411 5.3292996) with tilt (0.0021858327 0.00079321872 -0.00010701173) triclinic box = (-7.334888 -8.4704411 -5.3292996) to (7.334888 8.4704411 5.3292996) with tilt (0.0021858327 0.00079341783 -0.00010701173) triclinic box = (-7.334888 -8.4704411 -5.3292996) to (7.334888 8.4704411 5.3292996) with tilt (0.0021858327 0.00079341783 -0.00010703859) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186879 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022032986 estimated relative force accuracy = 6.6351684e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.073693854 -3.8312446 15049.108 14954.25 7926.063 -57.123272 -39.724588 -1.8851681 -88.350601 14852.315 14758.697 7822.416 -56.376286 -39.20512 -1.8605162 Loop time of 7.02e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102096 ave 102096 max 102096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102096 Ave neighs/atom = 472.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3367287 -8.4704411 -5.3292996) to (7.3367287 8.4704411 5.3292996) with tilt (0.0021858327 0.00079341783 -0.00010703859) triclinic box = (-7.3367287 -8.4725667 -5.3292996) to (7.3367287 8.4725667 5.3292996) with tilt (0.0021858327 0.00079341783 -0.00010703859) triclinic box = (-7.3367287 -8.4725667 -5.330637) to (7.3367287 8.4725667 5.330637) with tilt (0.0021858327 0.00079341783 -0.00010703859) triclinic box = (-7.3367287 -8.4725667 -5.330637) to (7.3367287 8.4725667 5.330637) with tilt (0.0021863812 0.00079341783 -0.00010703859) triclinic box = (-7.3367287 -8.4725667 -5.330637) to (7.3367287 8.4725667 5.330637) with tilt (0.0021863812 0.00079361693 -0.00010703859) triclinic box = (-7.3367287 -8.4725667 -5.330637) to (7.3367287 8.4725667 5.330637) with tilt (0.0021863812 0.00079361693 -0.00010706545) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2918563 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022048096 estimated relative force accuracy = 6.6397186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.068801376 -3.8313156 14195.597 14100.71 7061.4668 -57.135882 -39.754977 -1.8736073 -88.352238 14009.965 13916.319 6969.1259 -56.388731 -39.235112 -1.8491066 Loop time of 7.02e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102096 ave 102096 max 102096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102096 Ave neighs/atom = 472.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3385693 -8.4725667 -5.330637) to (7.3385693 8.4725667 5.330637) with tilt (0.0021863812 0.00079361693 -0.00010706545) triclinic box = (-7.3385693 -8.4746923 -5.330637) to (7.3385693 8.4746923 5.330637) with tilt (0.0021863812 0.00079361693 -0.00010706545) triclinic box = (-7.3385693 -8.4746923 -5.3319743) to (7.3385693 8.4746923 5.3319743) with tilt (0.0021863812 0.00079361693 -0.00010706545) triclinic box = (-7.3385693 -8.4746923 -5.3319743) to (7.3385693 8.4746923 5.3319743) with tilt (0.0021869298 0.00079361693 -0.00010706545) triclinic box = (-7.3385693 -8.4746923 -5.3319743) to (7.3385693 8.4746923 5.3319743) with tilt (0.0021869298 0.00079381603 -0.00010706545) triclinic box = (-7.3385693 -8.4746923 -5.3319743) to (7.3385693 8.4746923 5.3319743) with tilt (0.0021869298 0.00079381603 -0.00010709231) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184383 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022063214 estimated relative force accuracy = 6.6442715e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.06390907 -3.8313788 13343.403 13249.049 6198.3881 -56.657211 -39.666641 -1.9269359 -88.353695 13168.915 13075.794 6117.3334 -55.91632 -39.147931 -1.9017379 Loop time of 7.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100788 ave 100788 max 100788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100788 Ave neighs/atom = 466.61111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3404099 -8.4746923 -5.3319743) to (7.3404099 8.4746923 5.3319743) with tilt (0.0021869298 0.00079381603 -0.00010709231) triclinic box = (-7.3404099 -8.4768178 -5.3319743) to (7.3404099 8.4768178 5.3319743) with tilt (0.0021869298 0.00079381603 -0.00010709231) triclinic box = (-7.3404099 -8.4768178 -5.3333117) to (7.3404099 8.4768178 5.3333117) with tilt (0.0021869298 0.00079381603 -0.00010709231) triclinic box = (-7.3404099 -8.4768178 -5.3333117) to (7.3404099 8.4768178 5.3333117) with tilt (0.0021874783 0.00079381603 -0.00010709231) triclinic box = (-7.3404099 -8.4768178 -5.3333117) to (7.3404099 8.4768178 5.3333117) with tilt (0.0021874783 0.00079401513 -0.00010709231) triclinic box = (-7.3404099 -8.4768178 -5.3333117) to (7.3404099 8.4768178 5.3333117) with tilt (0.0021874783 0.00079401513 -0.00010711917) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183135 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022078342 estimated relative force accuracy = 6.648827e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.059014294 -3.8314362 12493.237 12398.311 5336.58 -57.141337 -39.754772 -1.8874041 -88.355017 12329.866 12236.182 5266.795 -56.394115 -39.234909 -1.862723 Loop time of 6.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99360 ave 99360 max 99360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99360 Ave neighs/atom = 460 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3422505 -8.4768178 -5.3333117) to (7.3422505 8.4768178 5.3333117) with tilt (0.0021874783 0.00079401513 -0.00010711917) triclinic box = (-7.3422505 -8.4789434 -5.3333117) to (7.3422505 8.4789434 5.3333117) with tilt (0.0021874783 0.00079401513 -0.00010711917) triclinic box = (-7.3422505 -8.4789434 -5.334649) to (7.3422505 8.4789434 5.334649) with tilt (0.0021874783 0.00079401513 -0.00010711917) triclinic box = (-7.3422505 -8.4789434 -5.334649) to (7.3422505 8.4789434 5.334649) with tilt (0.0021880268 0.00079401513 -0.00010711917) triclinic box = (-7.3422505 -8.4789434 -5.334649) to (7.3422505 8.4789434 5.334649) with tilt (0.0021880268 0.00079421423 -0.00010711917) triclinic box = (-7.3422505 -8.4789434 -5.334649) to (7.3422505 8.4789434 5.334649) with tilt (0.0021880268 0.00079421423 -0.00010714603) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181887 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022093478 estimated relative force accuracy = 6.6533852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.054120037 -3.8314929 11642.361 11547.399 4474.6661 -57.167263 -39.802031 -1.8698316 -88.356326 11490.117 11396.397 4416.152 -56.419702 -39.28155 -1.8453803 Loop time of 7.41e-07 on 1 procs for 0 steps with 216 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 | | 7.41e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99312 ave 99312 max 99312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99312 Ave neighs/atom = 459.77778 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3440912 -8.4789434 -5.334649) to (7.3440912 8.4789434 5.334649) with tilt (0.0021880268 0.00079421423 -0.00010714603) triclinic box = (-7.3440912 -8.481069 -5.334649) to (7.3440912 8.481069 5.334649) with tilt (0.0021880268 0.00079421423 -0.00010714603) triclinic box = (-7.3440912 -8.481069 -5.3359863) to (7.3440912 8.481069 5.3359863) with tilt (0.0021880268 0.00079421423 -0.00010714603) triclinic box = (-7.3440912 -8.481069 -5.3359863) to (7.3440912 8.481069 5.3359863) with tilt (0.0021885753 0.00079421423 -0.00010714603) triclinic box = (-7.3440912 -8.481069 -5.3359863) to (7.3440912 8.481069 5.3359863) with tilt (0.0021885753 0.00079441333 -0.00010714603) triclinic box = (-7.3440912 -8.481069 -5.3359863) to (7.3440912 8.481069 5.3359863) with tilt (0.0021885753 0.00079441333 -0.00010717289) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180639 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022108623 estimated relative force accuracy = 6.6579461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.049226724 -3.8315433 10792.532 10697.596 3613.9339 -57.134179 -39.770062 -1.885201 -88.357489 10651.401 10557.706 3566.6754 -56.387051 -39.249999 -1.8605487 Loop time of 7.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3459318 -8.481069 -5.3359863) to (7.3459318 8.481069 5.3359863) with tilt (0.0021885753 0.00079441333 -0.00010717289) triclinic box = (-7.3459318 -8.4831946 -5.3359863) to (7.3459318 8.4831946 5.3359863) with tilt (0.0021885753 0.00079441333 -0.00010717289) triclinic box = (-7.3459318 -8.4831946 -5.3373237) to (7.3459318 8.4831946 5.3373237) with tilt (0.0021885753 0.00079441333 -0.00010717289) triclinic box = (-7.3459318 -8.4831946 -5.3373237) to (7.3459318 8.4831946 5.3373237) with tilt (0.0021891238 0.00079441333 -0.00010717289) triclinic box = (-7.3459318 -8.4831946 -5.3373237) to (7.3459318 8.4831946 5.3373237) with tilt (0.0021891238 0.00079461243 -0.00010717289) triclinic box = (-7.3459318 -8.4831946 -5.3373237) to (7.3459318 8.4831946 5.3373237) with tilt (0.0021891238 0.00079461243 -0.00010719975) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179392 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022123776 estimated relative force accuracy = 6.6625095e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.044332321 -3.8315886 9943.6983 9848.7174 2754.182 -57.154886 -39.790267 -1.8907803 -88.358534 9813.6672 9719.9283 2718.1663 -56.407487 -39.26994 -1.8660551 Loop time of 9.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3477724 -8.4831946 -5.3373237) to (7.3477724 8.4831946 5.3373237) with tilt (0.0021891238 0.00079461243 -0.00010719975) triclinic box = (-7.3477724 -8.4853202 -5.3373237) to (7.3477724 8.4853202 5.3373237) with tilt (0.0021891238 0.00079461243 -0.00010719975) triclinic box = (-7.3477724 -8.4853202 -5.338661) to (7.3477724 8.4853202 5.338661) with tilt (0.0021891238 0.00079461243 -0.00010719975) triclinic box = (-7.3477724 -8.4853202 -5.338661) to (7.3477724 8.4853202 5.338661) with tilt (0.0021896723 0.00079461243 -0.00010719975) triclinic box = (-7.3477724 -8.4853202 -5.338661) to (7.3477724 8.4853202 5.338661) with tilt (0.0021896723 0.00079481153 -0.00010719975) triclinic box = (-7.3477724 -8.4853202 -5.338661) to (7.3477724 8.4853202 5.338661) with tilt (0.0021896723 0.00079481153 -0.00010722661) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178144 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022138939 estimated relative force accuracy = 6.6670757e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.039437126 -3.8316305 9095.571 9000.5569 1895.0549 -57.172496 -39.822481 -1.8733578 -88.359498 8976.6307 8882.859 1870.2738 -56.424866 -39.301733 -1.8488604 Loop time of 6.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.349613 -8.4853202 -5.338661) to (7.349613 8.4853202 5.338661) with tilt (0.0021896723 0.00079481153 -0.00010722661) triclinic box = (-7.349613 -8.4874458 -5.338661) to (7.349613 8.4874458 5.338661) with tilt (0.0021896723 0.00079481153 -0.00010722661) triclinic box = (-7.349613 -8.4874458 -5.3399984) to (7.349613 8.4874458 5.3399984) with tilt (0.0021896723 0.00079481153 -0.00010722661) triclinic box = (-7.349613 -8.4874458 -5.3399984) to (7.349613 8.4874458 5.3399984) with tilt (0.0021902208 0.00079481153 -0.00010722661) triclinic box = (-7.349613 -8.4874458 -5.3399984) to (7.349613 8.4874458 5.3399984) with tilt (0.0021902208 0.00079501063 -0.00010722661) triclinic box = (-7.349613 -8.4874458 -5.3399984) to (7.349613 8.4874458 5.3399984) with tilt (0.0021902208 0.00079501063 -0.00010725347) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176897 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002215411 estimated relative force accuracy = 6.6716444e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.034542182 -3.831665 8248.6495 8153.7519 1037.1756 -57.065878 -39.763928 -1.9123402 -88.360295 8140.7841 8047.1275 1023.6127 -56.319643 -39.243946 -1.8873331 Loop time of 7.22e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3514537 -8.4874458 -5.3399984) to (7.3514537 8.4874458 5.3399984) with tilt (0.0021902208 0.00079501063 -0.00010725347) triclinic box = (-7.3514537 -8.4895713 -5.3399984) to (7.3514537 8.4895713 5.3399984) with tilt (0.0021902208 0.00079501063 -0.00010725347) triclinic box = (-7.3514537 -8.4895713 -5.3413357) to (7.3514537 8.4895713 5.3413357) with tilt (0.0021902208 0.00079501063 -0.00010725347) triclinic box = (-7.3514537 -8.4895713 -5.3413357) to (7.3514537 8.4895713 5.3413357) with tilt (0.0021907694 0.00079501063 -0.00010725347) triclinic box = (-7.3514537 -8.4895713 -5.3413357) to (7.3514537 8.4895713 5.3413357) with tilt (0.0021907694 0.00079520974 -0.00010725347) triclinic box = (-7.3514537 -8.4895713 -5.3413357) to (7.3514537 8.4895713 5.3413357) with tilt (0.0021907694 0.00079520974 -0.00010728033) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175649 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002216929 estimated relative force accuracy = 6.6762159e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.029646303 -3.8316955 7402.6289 7307.5836 180.05055 -57.171371 -39.835712 -1.8832949 -88.360999 7305.8267 7212.0243 177.69608 -56.423756 -39.314791 -1.8586675 Loop time of 7.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3532943 -8.4895713 -5.3413357) to (7.3532943 8.4895713 5.3413357) with tilt (0.0021907694 0.00079520974 -0.00010728033) triclinic box = (-7.3532943 -8.4916969 -5.3413357) to (7.3532943 8.4916969 5.3413357) with tilt (0.0021907694 0.00079520974 -0.00010728033) triclinic box = (-7.3532943 -8.4916969 -5.342673) to (7.3532943 8.4916969 5.342673) with tilt (0.0021907694 0.00079520974 -0.00010728033) triclinic box = (-7.3532943 -8.4916969 -5.342673) to (7.3532943 8.4916969 5.342673) with tilt (0.0021913179 0.00079520974 -0.00010728033) triclinic box = (-7.3532943 -8.4916969 -5.342673) to (7.3532943 8.4916969 5.342673) with tilt (0.0021913179 0.00079540884 -0.00010728033) triclinic box = (-7.3532943 -8.4916969 -5.342673) to (7.3532943 8.4916969 5.342673) with tilt (0.0021913179 0.00079540884 -0.00010730719) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174402 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022184479 estimated relative force accuracy = 6.68079e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.024750108 -3.8317218 6557.2705 6462.2422 -676.07111 -57.159237 -39.847391 -1.8784251 -88.361604 6471.5229 6377.7372 -667.23031 -56.411781 -39.326317 -1.8538614 Loop time of 6.11e-07 on 1 procs for 0 steps with 216 atoms 327.3% 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 | | 6.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99216 ave 99216 max 99216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99216 Ave neighs/atom = 459.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3551349 -8.4916969 -5.342673) to (7.3551349 8.4916969 5.342673) with tilt (0.0021913179 0.00079540884 -0.00010730719) triclinic box = (-7.3551349 -8.4938225 -5.342673) to (7.3551349 8.4938225 5.342673) with tilt (0.0021913179 0.00079540884 -0.00010730719) triclinic box = (-7.3551349 -8.4938225 -5.3440104) to (7.3551349 8.4938225 5.3440104) with tilt (0.0021913179 0.00079540884 -0.00010730719) triclinic box = (-7.3551349 -8.4938225 -5.3440104) to (7.3551349 8.4938225 5.3440104) with tilt (0.0021918664 0.00079540884 -0.00010730719) triclinic box = (-7.3551349 -8.4938225 -5.3440104) to (7.3551349 8.4938225 5.3440104) with tilt (0.0021918664 0.00079560794 -0.00010730719) triclinic box = (-7.3551349 -8.4938225 -5.3440104) to (7.3551349 8.4938225 5.3440104) with tilt (0.0021918664 0.00079560794 -0.00010733405) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173155 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022199677 estimated relative force accuracy = 6.6853667e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.019853922 -3.8317429 5712.8727 5617.8409 -1531.3391 -57.181639 -39.88721 -1.8800326 -88.362091 5638.167 5544.3779 -1511.3142 -56.43389 -39.365615 -1.8554479 Loop time of 6.32e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99144 ave 99144 max 99144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99144 Ave neighs/atom = 459 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3569755 -8.4938225 -5.3440104) to (7.3569755 8.4938225 5.3440104) with tilt (0.0021918664 0.00079560794 -0.00010733405) triclinic box = (-7.3569755 -8.4959481 -5.3440104) to (7.3569755 8.4959481 5.3440104) with tilt (0.0021918664 0.00079560794 -0.00010733405) triclinic box = (-7.3569755 -8.4959481 -5.3453477) to (7.3569755 8.4959481 5.3453477) with tilt (0.0021918664 0.00079560794 -0.00010733405) triclinic box = (-7.3569755 -8.4959481 -5.3453477) to (7.3569755 8.4959481 5.3453477) with tilt (0.0021924149 0.00079560794 -0.00010733405) triclinic box = (-7.3569755 -8.4959481 -5.3453477) to (7.3569755 8.4959481 5.3453477) with tilt (0.0021924149 0.00079580704 -0.00010733405) triclinic box = (-7.3569755 -8.4959481 -5.3453477) to (7.3569755 8.4959481 5.3453477) with tilt (0.0021924149 0.00079580704 -0.00010736091) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171908 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022214883 estimated relative force accuracy = 6.6899461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.014958644 -3.8317584 4869.5746 4774.4598 -2385.7581 -57.201554 -39.875778 -1.877442 -88.362449 4805.8964 4712.0255 -2354.5602 -56.453544 -39.354333 -1.8528912 Loop time of 6.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98736 ave 98736 max 98736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98736 Ave neighs/atom = 457.11111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3588162 -8.4959481 -5.3453477) to (7.3588162 8.4959481 5.3453477) with tilt (0.0021924149 0.00079580704 -0.00010736091) triclinic box = (-7.3588162 -8.4980737 -5.3453477) to (7.3588162 8.4980737 5.3453477) with tilt (0.0021924149 0.00079580704 -0.00010736091) triclinic box = (-7.3588162 -8.4980737 -5.3466851) to (7.3588162 8.4980737 5.3466851) with tilt (0.0021924149 0.00079580704 -0.00010736091) triclinic box = (-7.3588162 -8.4980737 -5.3466851) to (7.3588162 8.4980737 5.3466851) with tilt (0.0021929634 0.00079580704 -0.00010736091) triclinic box = (-7.3588162 -8.4980737 -5.3466851) to (7.3588162 8.4980737 5.3466851) with tilt (0.0021929634 0.00079600614 -0.00010736091) triclinic box = (-7.3588162 -8.4980737 -5.3466851) to (7.3588162 8.4980737 5.3466851) with tilt (0.0021929634 0.00079600614 -0.00010738777) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170661 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022230098 estimated relative force accuracy = 6.6945281e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.010062493 -3.8317689 4027.1 3932.0612 -3239.13 -57.12704 -39.924866 -1.855077 -88.362692 3974.4387 3880.6427 -3196.7728 -56.380005 -39.402779 -1.8308187 Loop time of 6.52e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3606568 -8.4980737 -5.3466851) to (7.3606568 8.4980737 5.3466851) with tilt (0.0021929634 0.00079600614 -0.00010738777) triclinic box = (-7.3606568 -8.5001992 -5.3466851) to (7.3606568 8.5001992 5.3466851) with tilt (0.0021929634 0.00079600614 -0.00010738777) triclinic box = (-7.3606568 -8.5001992 -5.3480224) to (7.3606568 8.5001992 5.3480224) with tilt (0.0021929634 0.00079600614 -0.00010738777) triclinic box = (-7.3606568 -8.5001992 -5.3480224) to (7.3606568 8.5001992 5.3480224) with tilt (0.0021935119 0.00079600614 -0.00010738777) triclinic box = (-7.3606568 -8.5001992 -5.3480224) to (7.3606568 8.5001992 5.3480224) with tilt (0.0021935119 0.00079620524 -0.00010738777) triclinic box = (-7.3606568 -8.5001992 -5.3480224) to (7.3606568 8.5001992 5.3480224) with tilt (0.0021935119 0.00079620524 -0.00010741464) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169414 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022245323 estimated relative force accuracy = 6.6991128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.0051663202 -3.8317745 3185.5687 3090.4192 -4091.6133 -57.20599 -39.907186 -1.8741018 -88.362819 3143.9119 3050.0066 -4038.1084 -56.457923 -39.38533 -1.8495947 Loop time of 6.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3624974 -8.5001992 -5.3480224) to (7.3624974 8.5001992 5.3480224) with tilt (0.0021935119 0.00079620524 -0.00010741464) triclinic box = (-7.3624974 -8.5023248 -5.3480224) to (7.3624974 8.5023248 5.3480224) with tilt (0.0021935119 0.00079620524 -0.00010741464) triclinic box = (-7.3624974 -8.5023248 -5.3493597) to (7.3624974 8.5023248 5.3493597) with tilt (0.0021935119 0.00079620524 -0.00010741464) triclinic box = (-7.3624974 -8.5023248 -5.3493597) to (7.3624974 8.5023248 5.3493597) with tilt (0.0021940604 0.00079620524 -0.00010741464) triclinic box = (-7.3624974 -8.5023248 -5.3493597) to (7.3624974 8.5023248 5.3493597) with tilt (0.0021940604 0.00079640434 -0.00010741464) triclinic box = (-7.3624974 -8.5023248 -5.3493597) to (7.3624974 8.5023248 5.3493597) with tilt (0.0021940604 0.00079640434 -0.0001074415) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29168167 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022260556 estimated relative force accuracy = 6.7037002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.00059126584 -3.8317683 2346.6919 2251.5148 -4942.7871 -57.213806 -39.925651 -1.8716828 -88.362676 2316.0048 2222.0723 -4878.1516 -56.465636 -39.403554 -1.8472073 Loop time of 6.51e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.364338 -8.5023248 -5.3493597) to (7.364338 8.5023248 5.3493597) with tilt (0.0021940604 0.00079640434 -0.0001074415) triclinic box = (-7.364338 -8.5044504 -5.3493597) to (7.364338 8.5044504 5.3493597) with tilt (0.0021940604 0.00079640434 -0.0001074415) triclinic box = (-7.364338 -8.5044504 -5.3506971) to (7.364338 8.5044504 5.3506971) with tilt (0.0021940604 0.00079640434 -0.0001074415) triclinic box = (-7.364338 -8.5044504 -5.3506971) to (7.364338 8.5044504 5.3506971) with tilt (0.002194609 0.00079640434 -0.0001074415) triclinic box = (-7.364338 -8.5044504 -5.3506971) to (7.364338 8.5044504 5.3506971) with tilt (0.002194609 0.00079660344 -0.0001074415) triclinic box = (-7.364338 -8.5044504 -5.3506971) to (7.364338 8.5044504 5.3506971) with tilt (0.002194609 0.00079660344 -0.00010746836) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166921 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022275797 estimated relative force accuracy = 6.7082902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.0046649034 -3.831765 1506.7389 1411.5638 -5793.5437 -57.207464 -39.94316 -1.8688604 -88.3626 1487.0356 1393.1052 -5717.783 -56.459377 -39.420834 -1.8444218 Loop time of 8.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3661787 -8.5044504 -5.3506971) to (7.3661787 8.5044504 5.3506971) with tilt (0.002194609 0.00079660344 -0.00010746836) triclinic box = (-7.3661787 -8.506576 -5.3506971) to (7.3661787 8.506576 5.3506971) with tilt (0.002194609 0.00079660344 -0.00010746836) triclinic box = (-7.3661787 -8.506576 -5.3520344) to (7.3661787 8.506576 5.3520344) with tilt (0.002194609 0.00079660344 -0.00010746836) triclinic box = (-7.3661787 -8.506576 -5.3520344) to (7.3661787 8.506576 5.3520344) with tilt (0.0021951575 0.00079660344 -0.00010746836) triclinic box = (-7.3661787 -8.506576 -5.3520344) to (7.3661787 8.506576 5.3520344) with tilt (0.0021951575 0.00079680254 -0.00010746836) triclinic box = (-7.3661787 -8.506576 -5.3520344) to (7.3661787 8.506576 5.3520344) with tilt (0.0021951575 0.00079680254 -0.00010749522) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29165674 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022291048 estimated relative force accuracy = 6.7128828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.0095626232 -3.8317566 667.67343 572.47511 -6643.3717 -57.210823 -39.920067 -1.8868652 -88.362407 658.94245 564.989 -6556.4981 -56.462692 -39.398043 -1.8621912 Loop time of 7.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3680193 -8.506576 -5.3520344) to (7.3680193 8.506576 5.3520344) with tilt (0.0021951575 0.00079680254 -0.00010749522) triclinic box = (-7.3680193 -8.5087016 -5.3520344) to (7.3680193 8.5087016 5.3520344) with tilt (0.0021951575 0.00079680254 -0.00010749522) triclinic box = (-7.3680193 -8.5087016 -5.3533718) to (7.3680193 8.5087016 5.3533718) with tilt (0.0021951575 0.00079680254 -0.00010749522) triclinic box = (-7.3680193 -8.5087016 -5.3533718) to (7.3680193 8.5087016 5.3533718) with tilt (0.002195706 0.00079680254 -0.00010749522) triclinic box = (-7.3680193 -8.5087016 -5.3533718) to (7.3680193 8.5087016 5.3533718) with tilt (0.002195706 0.00079700165 -0.00010749522) triclinic box = (-7.3680193 -8.5087016 -5.3533718) to (7.3680193 8.5087016 5.3533718) with tilt (0.002195706 0.00079700165 -0.00010752208) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164428 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022306307 estimated relative force accuracy = 6.7174781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.014461039 -3.8317439 -170.60407 -265.83692 -7492.2608 -57.240903 -39.968641 -1.8648317 -88.362113 -168.37312 -262.36064 -7394.2865 -56.492379 -39.445982 -1.8404458 Loop time of 7.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3698599 -8.5087016 -5.3533718) to (7.3698599 8.5087016 5.3533718) with tilt (0.002195706 0.00079700165 -0.00010752208) triclinic box = (-7.3698599 -8.5108271 -5.3533718) to (7.3698599 8.5108271 5.3533718) with tilt (0.002195706 0.00079700165 -0.00010752208) triclinic box = (-7.3698599 -8.5108271 -5.3547091) to (7.3698599 8.5108271 5.3547091) with tilt (0.002195706 0.00079700165 -0.00010752208) triclinic box = (-7.3698599 -8.5108271 -5.3547091) to (7.3698599 8.5108271 5.3547091) with tilt (0.0021962545 0.00079700165 -0.00010752208) triclinic box = (-7.3698599 -8.5108271 -5.3547091) to (7.3698599 8.5108271 5.3547091) with tilt (0.0021962545 0.00079720075 -0.00010752208) triclinic box = (-7.3698599 -8.5108271 -5.3547091) to (7.3698599 8.5108271 5.3547091) with tilt (0.0021962545 0.00079720075 -0.00010754894) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29163181 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022321575 estimated relative force accuracy = 6.7220761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.019360462 -3.8317265 -1008.0346 -1103.2586 -8340.3147 -57.213895 -39.969936 -1.8740188 -88.361712 -994.85283 -1088.8316 -8231.2506 -56.465724 -39.44726 -1.8495127 Loop time of 6.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3717005 -8.5108271 -5.3547091) to (7.3717005 8.5108271 5.3547091) with tilt (0.0021962545 0.00079720075 -0.00010754894) triclinic box = (-7.3717005 -8.5129527 -5.3547091) to (7.3717005 8.5129527 5.3547091) with tilt (0.0021962545 0.00079720075 -0.00010754894) triclinic box = (-7.3717005 -8.5129527 -5.3560464) to (7.3717005 8.5129527 5.3560464) with tilt (0.0021962545 0.00079720075 -0.00010754894) triclinic box = (-7.3717005 -8.5129527 -5.3560464) to (7.3717005 8.5129527 5.3560464) with tilt (0.002196803 0.00079720075 -0.00010754894) triclinic box = (-7.3717005 -8.5129527 -5.3560464) to (7.3717005 8.5129527 5.3560464) with tilt (0.002196803 0.00079739985 -0.00010754894) triclinic box = (-7.3717005 -8.5129527 -5.3560464) to (7.3717005 8.5129527 5.3560464) with tilt (0.002196803 0.00079739985 -0.0001075758) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161935 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022336852 estimated relative force accuracy = 6.7266767e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.024259991 -3.8317037 -1844.451 -1939.725 -9187.5139 -57.236147 -39.979412 -1.8740409 -88.361188 -1820.3316 -1914.3597 -9067.3712 -56.487685 -39.456612 -1.8495345 Loop time of 7.91e-07 on 1 procs for 0 steps with 216 atoms 252.8% 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 | | 7.91e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3735411 -8.5129527 -5.3560464) to (7.3735411 8.5129527 5.3560464) with tilt (0.002196803 0.00079739985 -0.0001075758) triclinic box = (-7.3735411 -8.5150783 -5.3560464) to (7.3735411 8.5150783 5.3560464) with tilt (0.002196803 0.00079739985 -0.0001075758) triclinic box = (-7.3735411 -8.5150783 -5.3573838) to (7.3735411 8.5150783 5.3573838) with tilt (0.002196803 0.00079739985 -0.0001075758) triclinic box = (-7.3735411 -8.5150783 -5.3573838) to (7.3735411 8.5150783 5.3573838) with tilt (0.0021973515 0.00079739985 -0.0001075758) triclinic box = (-7.3735411 -8.5150783 -5.3573838) to (7.3735411 8.5150783 5.3573838) with tilt (0.0021973515 0.00079759895 -0.0001075758) triclinic box = (-7.3735411 -8.5150783 -5.3573838) to (7.3735411 8.5150783 5.3573838) with tilt (0.0021973515 0.00079759895 -0.00010760266) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29160689 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022352138 estimated relative force accuracy = 6.73128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.029159651 -3.8316751 -2680.0339 -2775.1333 -10033.604 -57.24372 -40.005095 -1.7565828 -88.360527 -2644.9878 -2738.8436 -9902.3977 -56.495159 -39.481959 -1.7336124 Loop time of 6.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3753818 -8.5150783 -5.3573838) to (7.3753818 8.5150783 5.3573838) with tilt (0.0021973515 0.00079759895 -0.00010760266) triclinic box = (-7.3753818 -8.5172039 -5.3573838) to (7.3753818 8.5172039 5.3573838) with tilt (0.0021973515 0.00079759895 -0.00010760266) triclinic box = (-7.3753818 -8.5172039 -5.3587211) to (7.3753818 8.5172039 5.3587211) with tilt (0.0021973515 0.00079759895 -0.00010760266) triclinic box = (-7.3753818 -8.5172039 -5.3587211) to (7.3753818 8.5172039 5.3587211) with tilt (0.0021979001 0.00079759895 -0.00010760266) triclinic box = (-7.3753818 -8.5172039 -5.3587211) to (7.3753818 8.5172039 5.3587211) with tilt (0.0021979001 0.00079779805 -0.00010760266) triclinic box = (-7.3753818 -8.5172039 -5.3587211) to (7.3753818 8.5172039 5.3587211) with tilt (0.0021979001 0.00079779805 -0.00010762952) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159443 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022367433 estimated relative force accuracy = 6.7358859e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.034061326 -3.8316419 -3514.48 -3609.8044 -10878.735 -57.261427 -40.016725 -1.8681051 -88.359761 -3468.5221 -3562.6 -10736.477 -56.512635 -39.493437 -1.8436764 Loop time of 6.52e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98088 ave 98088 max 98088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98088 Ave neighs/atom = 454.11111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3772224 -8.5172039 -5.3587211) to (7.3772224 8.5172039 5.3587211) with tilt (0.0021979001 0.00079779805 -0.00010762952) triclinic box = (-7.3772224 -8.5193295 -5.3587211) to (7.3772224 8.5193295 5.3587211) with tilt (0.0021979001 0.00079779805 -0.00010762952) triclinic box = (-7.3772224 -8.5193295 -5.3600585) to (7.3772224 8.5193295 5.3600585) with tilt (0.0021979001 0.00079779805 -0.00010762952) triclinic box = (-7.3772224 -8.5193295 -5.3600585) to (7.3772224 8.5193295 5.3600585) with tilt (0.0021984486 0.00079779805 -0.00010762952) triclinic box = (-7.3772224 -8.5193295 -5.3600585) to (7.3772224 8.5193295 5.3600585) with tilt (0.0021984486 0.00079799715 -0.00010762952) triclinic box = (-7.3772224 -8.5193295 -5.3600585) to (7.3772224 8.5193295 5.3600585) with tilt (0.0021984486 0.00079799715 -0.00010765638) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29158197 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022382736 estimated relative force accuracy = 6.7404944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.038961494 -3.8316044 -4348.349 -4443.6274 -11723.169 -57.209879 -39.993971 -1.8141318 -88.358897 -4291.4868 -4385.5193 -11569.868 -56.461761 -39.47098 -1.7904089 Loop time of 7.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.379063 -8.5193295 -5.3600585) to (7.379063 8.5193295 5.3600585) with tilt (0.0021984486 0.00079799715 -0.00010765638) triclinic box = (-7.379063 -8.5214551 -5.3600585) to (7.379063 8.5214551 5.3600585) with tilt (0.0021984486 0.00079799715 -0.00010765638) triclinic box = (-7.379063 -8.5214551 -5.3613958) to (7.379063 8.5214551 5.3613958) with tilt (0.0021984486 0.00079799715 -0.00010765638) triclinic box = (-7.379063 -8.5214551 -5.3613958) to (7.379063 8.5214551 5.3613958) with tilt (0.0021989971 0.00079799715 -0.00010765638) triclinic box = (-7.379063 -8.5214551 -5.3613958) to (7.379063 8.5214551 5.3613958) with tilt (0.0021989971 0.00079819625 -0.00010765638) triclinic box = (-7.379063 -8.5214551 -5.3613958) to (7.379063 8.5214551 5.3613958) with tilt (0.0021989971 0.00079819625 -0.00010768324) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29156951 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022398048 estimated relative force accuracy = 6.7451057e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.043864342 -3.8315579 -5180.6369 -5274.7013 -12566.357 -56.884958 -40.081578 -1.7845157 -88.357826 -5112.8911 -5205.7254 -12402.031 -56.141088 -39.557442 -1.7611801 Loop time of 6.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97812 ave 97812 max 97812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97812 Ave neighs/atom = 452.83333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3809036 -8.5214551 -5.3613958) to (7.3809036 8.5214551 5.3613958) with tilt (0.0021989971 0.00079819625 -0.00010768324) triclinic box = (-7.3809036 -8.5235806 -5.3613958) to (7.3809036 8.5235806 5.3613958) with tilt (0.0021989971 0.00079819625 -0.00010768324) triclinic box = (-7.3809036 -8.5235806 -5.3627331) to (7.3809036 8.5235806 5.3627331) with tilt (0.0021989971 0.00079819625 -0.00010768324) triclinic box = (-7.3809036 -8.5235806 -5.3627331) to (7.3809036 8.5235806 5.3627331) with tilt (0.0021995456 0.00079819625 -0.00010768324) triclinic box = (-7.3809036 -8.5235806 -5.3627331) to (7.3809036 8.5235806 5.3627331) with tilt (0.0021995456 0.00079839535 -0.00010768324) triclinic box = (-7.3809036 -8.5235806 -5.3627331) to (7.3809036 8.5235806 5.3627331) with tilt (0.0021995456 0.00079839535 -0.0001077101) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29155705 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022413369 estimated relative force accuracy = 6.7497195e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.048766252 -3.8315086 -6011.0395 -6106.4573 -13408.866 -57.296854 -40.06204 -1.8614297 -88.356687 -5932.4348 -6026.6048 -13233.522 -56.547598 -39.53816 -1.8370883 Loop time of 7.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3827443 -8.5235806 -5.3627331) to (7.3827443 8.5235806 5.3627331) with tilt (0.0021995456 0.00079839535 -0.0001077101) triclinic box = (-7.3827443 -8.5257062 -5.3627331) to (7.3827443 8.5257062 5.3627331) with tilt (0.0021995456 0.00079839535 -0.0001077101) triclinic box = (-7.3827443 -8.5257062 -5.3640705) to (7.3827443 8.5257062 5.3640705) with tilt (0.0021995456 0.00079839535 -0.0001077101) triclinic box = (-7.3827443 -8.5257062 -5.3640705) to (7.3827443 8.5257062 5.3640705) with tilt (0.0022000941 0.00079839535 -0.0001077101) triclinic box = (-7.3827443 -8.5257062 -5.3640705) to (7.3827443 8.5257062 5.3640705) with tilt (0.0022000941 0.00079859445 -0.0001077101) triclinic box = (-7.3827443 -8.5257062 -5.3640705) to (7.3827443 8.5257062 5.3640705) with tilt (0.0022000941 0.00079859445 -0.00010773696) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2915446 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022428699 estimated relative force accuracy = 6.7543361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.053667926 -3.8314563 -6842.2553 -6937.6184 -14250.6 -57.254778 -40.063969 -1.8643153 -88.355481 -6752.781 -6846.897 -14064.249 -56.506072 -39.540063 -1.8399361 Loop time of 6.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3845849 -8.5257062 -5.3640705) to (7.3845849 8.5257062 5.3640705) with tilt (0.0022000941 0.00079859445 -0.00010773696) triclinic box = (-7.3845849 -8.5278318 -5.3640705) to (7.3845849 8.5278318 5.3640705) with tilt (0.0022000941 0.00079859445 -0.00010773696) triclinic box = (-7.3845849 -8.5278318 -5.3654078) to (7.3845849 8.5278318 5.3654078) with tilt (0.0022000941 0.00079859445 -0.00010773696) triclinic box = (-7.3845849 -8.5278318 -5.3654078) to (7.3845849 8.5278318 5.3654078) with tilt (0.0022006426 0.00079859445 -0.00010773696) triclinic box = (-7.3845849 -8.5278318 -5.3654078) to (7.3845849 8.5278318 5.3654078) with tilt (0.0022006426 0.00079879356 -0.00010773696) triclinic box = (-7.3845849 -8.5278318 -5.3654078) to (7.3845849 8.5278318 5.3654078) with tilt (0.0022006426 0.00079879356 -0.00010776382) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29153214 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022444038 estimated relative force accuracy = 6.7589553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.05857 -3.8313996 -7672.5959 -7768.0119 -15091.6 -57.277836 -40.087829 -1.8664048 -88.354175 -7572.2635 -7666.4317 -14894.251 -56.528829 -39.563611 -1.8419983 Loop time of 9.52e-07 on 1 procs for 0 steps with 216 atoms 210.1% 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 | | 9.52e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97500 ave 97500 max 97500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97500 Ave neighs/atom = 451.38889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3864255 -8.5278318 -5.3654078) to (7.3864255 8.5278318 5.3654078) with tilt (0.0022006426 0.00079879356 -0.00010776382) triclinic box = (-7.3864255 -8.5299574 -5.3654078) to (7.3864255 8.5299574 5.3654078) with tilt (0.0022006426 0.00079879356 -0.00010776382) triclinic box = (-7.3864255 -8.5299574 -5.3667452) to (7.3864255 8.5299574 5.3667452) with tilt (0.0022006426 0.00079879356 -0.00010776382) triclinic box = (-7.3864255 -8.5299574 -5.3667452) to (7.3864255 8.5299574 5.3667452) with tilt (0.0022011911 0.00079879356 -0.00010776382) triclinic box = (-7.3864255 -8.5299574 -5.3667452) to (7.3864255 8.5299574 5.3667452) with tilt (0.0022011911 0.00079899266 -0.00010776382) triclinic box = (-7.3864255 -8.5299574 -5.3667452) to (7.3864255 8.5299574 5.3667452) with tilt (0.0022011911 0.00079899266 -0.00010779068) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29151969 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022459385 estimated relative force accuracy = 6.7635771e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.063472789 -3.8313377 -8502.1521 -8597.5763 -15931.534 -57.272148 -40.092364 -1.8623267 -88.352747 -8390.9717 -8485.1481 -15723.201 -56.523216 -39.568087 -1.8379735 Loop time of 6.52e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3882661 -8.5299574 -5.3667452) to (7.3882661 8.5299574 5.3667452) with tilt (0.0022011911 0.00079899266 -0.00010779068) triclinic box = (-7.3882661 -8.532083 -5.3667452) to (7.3882661 8.532083 5.3667452) with tilt (0.0022011911 0.00079899266 -0.00010779068) triclinic box = (-7.3882661 -8.532083 -5.3680825) to (7.3882661 8.532083 5.3680825) with tilt (0.0022011911 0.00079899266 -0.00010779068) triclinic box = (-7.3882661 -8.532083 -5.3680825) to (7.3882661 8.532083 5.3680825) with tilt (0.0022017397 0.00079899266 -0.00010779068) triclinic box = (-7.3882661 -8.532083 -5.3680825) to (7.3882661 8.532083 5.3680825) with tilt (0.0022017397 0.00079919176 -0.00010779068) triclinic box = (-7.3882661 -8.532083 -5.3680825) to (7.3882661 8.532083 5.3680825) with tilt (0.0022017397 0.00079919176 -0.00010781754) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29150723 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022474741 estimated relative force accuracy = 6.7682016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.068375798 -3.8312692 -9330.585 -9425.9646 -16770.271 -57.228125 -39.999188 -1.9234273 -88.351167 -9208.5714 -9302.7038 -16550.971 -56.479768 -39.47613 -1.8982751 Loop time of 6.51e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3901068 -8.532083 -5.3680825) to (7.3901068 8.532083 5.3680825) with tilt (0.0022017397 0.00079919176 -0.00010781754) triclinic box = (-7.3901068 -8.5342085 -5.3680825) to (7.3901068 8.5342085 5.3680825) with tilt (0.0022017397 0.00079919176 -0.00010781754) triclinic box = (-7.3901068 -8.5342085 -5.3694198) to (7.3901068 8.5342085 5.3694198) with tilt (0.0022017397 0.00079919176 -0.00010781754) triclinic box = (-7.3901068 -8.5342085 -5.3694198) to (7.3901068 8.5342085 5.3694198) with tilt (0.0022022882 0.00079919176 -0.00010781754) triclinic box = (-7.3901068 -8.5342085 -5.3694198) to (7.3901068 8.5342085 5.3694198) with tilt (0.0022022882 0.00079939086 -0.00010781754) triclinic box = (-7.3901068 -8.5342085 -5.3694198) to (7.3901068 8.5342085 5.3694198) with tilt (0.0022022882 0.00079939086 -0.0001078444) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29149478 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022490106 estimated relative force accuracy = 6.7728287e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.073279415 -3.8311978 -10158.249 -10253.75 -17608.489 -57.318722 -40.143134 -1.85758 -88.34952 -10025.412 -10119.665 -17378.227 -56.56918 -39.618193 -1.8332889 Loop time of 6.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3919474 -8.5342085 -5.3694198) to (7.3919474 8.5342085 5.3694198) with tilt (0.0022022882 0.00079939086 -0.0001078444) triclinic box = (-7.3919474 -8.5363341 -5.3694198) to (7.3919474 8.5363341 5.3694198) with tilt (0.0022022882 0.00079939086 -0.0001078444) triclinic box = (-7.3919474 -8.5363341 -5.3707572) to (7.3919474 8.5363341 5.3707572) with tilt (0.0022022882 0.00079939086 -0.0001078444) triclinic box = (-7.3919474 -8.5363341 -5.3707572) to (7.3919474 8.5363341 5.3707572) with tilt (0.0022028367 0.00079939086 -0.0001078444) triclinic box = (-7.3919474 -8.5363341 -5.3707572) to (7.3919474 8.5363341 5.3707572) with tilt (0.0022028367 0.00079958996 -0.0001078444) triclinic box = (-7.3919474 -8.5363341 -5.3707572) to (7.3919474 8.5363341 5.3707572) with tilt (0.0022028367 0.00079958996 -0.00010787126) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29148233 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002250548 estimated relative force accuracy = 6.7774586e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.078183193 -3.8311214 -10985.233 -11080.71 -18445.919 -57.285615 -40.123922 -1.8632106 -88.347758 -10841.582 -10935.811 -18204.706 -56.536506 -39.599233 -1.8388459 Loop time of 6.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.393788 -8.5363341 -5.3707572) to (7.393788 8.5363341 5.3707572) with tilt (0.0022028367 0.00079958996 -0.00010787126) triclinic box = (-7.393788 -8.5384597 -5.3707572) to (7.393788 8.5384597 5.3707572) with tilt (0.0022028367 0.00079958996 -0.00010787126) triclinic box = (-7.393788 -8.5384597 -5.3720945) to (7.393788 8.5384597 5.3720945) with tilt (0.0022028367 0.00079958996 -0.00010787126) triclinic box = (-7.393788 -8.5384597 -5.3720945) to (7.393788 8.5384597 5.3720945) with tilt (0.0022033852 0.00079958996 -0.00010787126) triclinic box = (-7.393788 -8.5384597 -5.3720945) to (7.393788 8.5384597 5.3720945) with tilt (0.0022033852 0.00079978906 -0.00010787126) triclinic box = (-7.393788 -8.5384597 -5.3720945) to (7.393788 8.5384597 5.3720945) with tilt (0.0022033852 0.00079978906 -0.00010789812) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29146988 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022520863 estimated relative force accuracy = 6.782091e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.083087234 -3.8310391 -11811.186 -11906.712 -19282.162 -57.322955 -40.152235 -1.8578548 -88.34586 -11656.735 -11751.011 -19030.014 -56.573358 -39.627175 -1.8335601 Loop time of 6.11e-07 on 1 procs for 0 steps with 216 atoms 327.3% 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 | | 6.11e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3956286 -8.5384597 -5.3720945) to (7.3956286 8.5384597 5.3720945) with tilt (0.0022033852 0.00079978906 -0.00010789812) triclinic box = (-7.3956286 -8.5405853 -5.3720945) to (7.3956286 8.5405853 5.3720945) with tilt (0.0022033852 0.00079978906 -0.00010789812) triclinic box = (-7.3956286 -8.5405853 -5.3734319) to (7.3956286 8.5405853 5.3734319) with tilt (0.0022033852 0.00079978906 -0.00010789812) triclinic box = (-7.3956286 -8.5405853 -5.3734319) to (7.3956286 8.5405853 5.3734319) with tilt (0.0022039337 0.00079978906 -0.00010789812) triclinic box = (-7.3956286 -8.5405853 -5.3734319) to (7.3956286 8.5405853 5.3734319) with tilt (0.0022039337 0.00079998816 -0.00010789812) triclinic box = (-7.3956286 -8.5405853 -5.3734319) to (7.3956286 8.5405853 5.3734319) with tilt (0.0022039337 0.00079998816 -0.00010792498) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29145743 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022536255 estimated relative force accuracy = 6.7867261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.087990978 -3.830953 -12636.355 -12731.766 -20117.791 -57.202842 -40.171409 -1.8505368 -88.343874 -12471.113 -12565.276 -19854.716 -56.454816 -39.646098 -1.8263378 Loop time of 6.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3974693 -8.5405853 -5.3734319) to (7.3974693 8.5405853 5.3734319) with tilt (0.0022039337 0.00079998816 -0.00010792498) triclinic box = (-7.3974693 -8.5427109 -5.3734319) to (7.3974693 8.5427109 5.3734319) with tilt (0.0022039337 0.00079998816 -0.00010792498) triclinic box = (-7.3974693 -8.5427109 -5.3747692) to (7.3974693 8.5427109 5.3747692) with tilt (0.0022039337 0.00079998816 -0.00010792498) triclinic box = (-7.3974693 -8.5427109 -5.3747692) to (7.3974693 8.5427109 5.3747692) with tilt (0.0022044822 0.00079998816 -0.00010792498) triclinic box = (-7.3974693 -8.5427109 -5.3747692) to (7.3974693 8.5427109 5.3747692) with tilt (0.0022044822 0.00080018726 -0.00010792498) triclinic box = (-7.3974693 -8.5427109 -5.3747692) to (7.3974693 8.5427109 5.3747692) with tilt (0.0022044822 0.00080018726 -0.00010795184) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29144498 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022551655 estimated relative force accuracy = 6.7913639e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.092895398 -3.8308558 -13458.118 -13553.671 -20952.433 -57.315131 -40.180703 -1.8613498 -88.341633 -13282.13 -13376.433 -20678.444 -56.565636 -39.655271 -1.8370094 Loop time of 7.52e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3993099 -8.5427109 -5.3747692) to (7.3993099 8.5427109 5.3747692) with tilt (0.0022044822 0.00080018726 -0.00010795184) triclinic box = (-7.3993099 -8.5448364 -5.3747692) to (7.3993099 8.5448364 5.3747692) with tilt (0.0022044822 0.00080018726 -0.00010795184) triclinic box = (-7.3993099 -8.5448364 -5.3761065) to (7.3993099 8.5448364 5.3761065) with tilt (0.0022044822 0.00080018726 -0.00010795184) triclinic box = (-7.3993099 -8.5448364 -5.3761065) to (7.3993099 8.5448364 5.3761065) with tilt (0.0022050307 0.00080018726 -0.00010795184) triclinic box = (-7.3993099 -8.5448364 -5.3761065) to (7.3993099 8.5448364 5.3761065) with tilt (0.0022050307 0.00080038636 -0.00010795184) triclinic box = (-7.3993099 -8.5448364 -5.3761065) to (7.3993099 8.5448364 5.3761065) with tilt (0.0022050307 0.00080038636 -0.0001079787) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29143253 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022567064 estimated relative force accuracy = 6.7960043e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 317 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0.097800077 -3.8307589 -14281.523 -14377.12 -21786.235 -57.350915 -40.193033 -1.8541859 -88.339401 -14094.767 -14189.115 -21501.342 -56.600953 -39.66744 -1.8299392 Loop time of 1.042e-06 on 1 procs for 0 steps with 216 atoms 191.9% 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 | | 1.042e-06 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 113.35816533285647267 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.3624974 -8.5448364 -5.3761065) to (7.3624974 8.5448364 5.3761065) with tilt (0.0022050307 0.00080038636 -0.0001079787) triclinic box = (-7.3624974 -8.5023248 -5.3761065) to (7.3624974 8.5023248 5.3761065) with tilt (0.0022050307 0.00080038636 -0.0001079787) triclinic box = (-7.3624974 -8.5023248 -5.3493597) to (7.3624974 8.5023248 5.3493597) with tilt (0.0022050307 0.00080038636 -0.0001079787) triclinic box = (-7.3624974 -8.5023248 -5.3493597) to (7.3624974 8.5023248 5.3493597) with tilt (0.0021940604 0.00080038636 -0.0001079787) triclinic box = (-7.3624974 -8.5023248 -5.3493597) to (7.3624974 8.5023248 5.3493597) with tilt (0.0021940604 0.00079640434 -0.0001079787) triclinic box = (-7.3624974 -8.5023248 -5.3493597) to (7.3624974 8.5023248 5.3493597) with tilt (0.0021940604 0.00079640434 -0.0001074415) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29168167 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022260556 estimated relative force accuracy = 6.7037002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 317 Per MPI rank memory allocation (min/avg/max) = 15.91 | 15.91 | 15.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 317 0 -3.8317683 2346.6919 2251.5148 -4942.7871 -57.213806 -39.925651 -1.8716828 -88.362676 2316.0048 2222.0723 -4878.1516 -56.465636 -39.403554 -1.8472073 345 0 -3.8318454 67.996634 67.06976 -129.40023 -11.766006 0.33261307 -0.068578362 -88.364456 67.10746 66.192706 -127.7081 -11.612145 0.32826358 -0.067681581 Loop time of 0.218358 on 1 procs for 28 steps with 216 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 = -88.3626763179022 -88.3644557657438 -88.3644557657438 Force two-norm initial, final = 228.15106 6.2180077 Force max component initial, final = 190.58561 5.0044774 Final line search alpha, max atom move = 3.9027551e-08 1.953125e-07 Iterations, force evaluations = 28 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096745 | 0.096745 | 0.096745 | 0.0 | 44.31 Bond | 0.0038317 | 0.0038317 | 0.0038317 | 0.0 | 1.75 Kspace | 0.040224 | 0.040224 | 0.040224 | 0.0 | 18.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096147 | 0.00096147 | 0.00096147 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8828e-05 | 4.8828e-05 | 4.8828e-05 | 0.0 | 0.02 Other | | 0.07655 | | | 35.06 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 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) = 0.2916904 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022244538 estimated relative force accuracy = 6.6988765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 345 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.053260318 -3.8318454 67.848749 66.918004 -129.45034 -11.767861 0.33367531 -0.069689577 -88.364456 66.961509 66.042936 -127.75755 -11.613976 0.32931192 -0.068778265 397 0.00090880862 -3.8318641 486.3478 441.59423 -1508.7388 -35.054979 -20.298535 2.4013793 -88.364885 479.98796 435.81962 -1489.0094 -34.596575 -20.033096 2.3699772 Loop time of 0.159207 on 1 procs for 52 steps with 216 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 = -88.3644557841171 -88.3648848041491 -88.3648854284619 Force two-norm initial, final = 16.518755 0.2080936 Force max component initial, final = 1.2282121 0.020957625 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 52 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1085 | 0.1085 | 0.1085 | 0.0 | 68.15 Bond | 0.0038901 | 0.0038901 | 0.0038901 | 0.0 | 2.44 Kspace | 0.045364 | 0.045364 | 0.045364 | 0.0 | 28.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000357 | | | 0.22 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 5 =========================== Changing box ... triclinic box = (-7.3355231 -8.5133684 -5.3349165) to (7.3355231 8.5133684 5.3349165) with tilt (0.0015195724 0.00049367004 -0.00015344322) triclinic box = (-7.3355231 -8.4708016 -5.3349165) to (7.3355231 8.4708016 5.3349165) with tilt (0.0015195724 0.00049367004 -0.00015344322) triclinic box = (-7.3355231 -8.4708016 -5.3082419) to (7.3355231 8.4708016 5.3082419) with tilt (0.0015195724 0.00049367004 -0.00015344322) triclinic box = (-7.3355231 -8.4708016 -5.3082419) to (7.3355231 8.4708016 5.3082419) with tilt (0.0015119746 0.00049367004 -0.00015344322) triclinic box = (-7.3355231 -8.4708016 -5.3082419) to (7.3355231 8.4708016 5.3082419) with tilt (0.0015119746 0.00049120169 -0.00015344322) triclinic box = (-7.3355231 -8.4708016 -5.3082419) to (7.3355231 8.4708016 5.3082419) with tilt (0.0015119746 0.00049120169 -0.000152676) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193991 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00021941771 estimated relative force accuracy = 6.6076991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.098061326 -3.8309349 17483.462 17438.823 15670.44 -35.009165 -20.116158 2.3459528 -88.343457 17254.835 17210.78 15465.522 -34.55136 -19.853104 2.3152754 Loop time of 7.82e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102720 ave 102720 max 102720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102720 Ave neighs/atom = 475.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3373662 -8.4708016 -5.3082419) to (7.3373662 8.4708016 5.3082419) with tilt (0.0015119746 0.00049120169 -0.000152676) triclinic box = (-7.3373662 -8.4729299 -5.3082419) to (7.3373662 8.4729299 5.3082419) with tilt (0.0015119746 0.00049120169 -0.000152676) triclinic box = (-7.3373662 -8.4729299 -5.3095756) to (7.3373662 8.4729299 5.3095756) with tilt (0.0015119746 0.00049120169 -0.000152676) triclinic box = (-7.3373662 -8.4729299 -5.3095756) to (7.3373662 8.4729299 5.3095756) with tilt (0.0015123544 0.00049120169 -0.000152676) triclinic box = (-7.3373662 -8.4729299 -5.3095756) to (7.3373662 8.4729299 5.3095756) with tilt (0.0015123544 0.00049132511 -0.000152676) triclinic box = (-7.3373662 -8.4729299 -5.3095756) to (7.3373662 8.4729299 5.3095756) with tilt (0.0015123544 0.00049132511 -0.00015271436) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192743 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00021956825 estimated relative force accuracy = 6.6122328e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.093169389 -3.8310294 16624.709 16580.056 14802.241 -35.026311 -20.135371 2.3531874 -88.345637 16407.312 16363.243 14608.676 -34.568281 -19.872067 2.3224154 Loop time of 6.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102672 ave 102672 max 102672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102672 Ave neighs/atom = 475.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3392093 -8.4729299 -5.3095756) to (7.3392093 8.4729299 5.3095756) with tilt (0.0015123544 0.00049132511 -0.00015271436) triclinic box = (-7.3392093 -8.4750583 -5.3095756) to (7.3392093 8.4750583 5.3095756) with tilt (0.0015123544 0.00049132511 -0.00015271436) triclinic box = (-7.3392093 -8.4750583 -5.3109093) to (7.3392093 8.4750583 5.3109093) with tilt (0.0015123544 0.00049132511 -0.00015271436) triclinic box = (-7.3392093 -8.4750583 -5.3109093) to (7.3392093 8.4750583 5.3109093) with tilt (0.0015127343 0.00049132511 -0.00015271436) triclinic box = (-7.3392093 -8.4750583 -5.3109093) to (7.3392093 8.4750583 5.3109093) with tilt (0.0015127343 0.00049144852 -0.00015271436) triclinic box = (-7.3392093 -8.4750583 -5.3109093) to (7.3392093 8.4750583 5.3109093) with tilt (0.0015127343 0.00049144852 -0.00015275272) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191494 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00021971889 estimated relative force accuracy = 6.6167691e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.088277534 -3.8311146 15767.715 15723.072 13937.892 -35.010259 -20.147468 2.3559912 -88.347602 15561.524 15517.465 13755.63 -34.55244 -19.884005 2.3251825 Loop time of 6.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102576 ave 102576 max 102576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102576 Ave neighs/atom = 474.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3410524 -8.4750583 -5.3109093) to (7.3410524 8.4750583 5.3109093) with tilt (0.0015127343 0.00049144852 -0.00015275272) triclinic box = (-7.3410524 -8.4771866 -5.3109093) to (7.3410524 8.4771866 5.3109093) with tilt (0.0015127343 0.00049144852 -0.00015275272) triclinic box = (-7.3410524 -8.4771866 -5.3122431) to (7.3410524 8.4771866 5.3122431) with tilt (0.0015127343 0.00049144852 -0.00015275272) triclinic box = (-7.3410524 -8.4771866 -5.3122431) to (7.3410524 8.4771866 5.3122431) with tilt (0.0015131142 0.00049144852 -0.00015275272) triclinic box = (-7.3410524 -8.4771866 -5.3122431) to (7.3410524 8.4771866 5.3122431) with tilt (0.0015131142 0.00049157194 -0.00015275272) triclinic box = (-7.3410524 -8.4771866 -5.3122431) to (7.3410524 8.4771866 5.3122431) with tilt (0.0015131142 0.00049157194 -0.00015279108) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190246 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00021986961 estimated relative force accuracy = 6.6213081e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.083384858 -3.8311973 14911.079 14866.421 13071.656 -35.021061 -20.14162 2.3530937 -88.34951 14716.09 14672.016 12900.721 -34.5631 -19.878233 2.3223229 Loop time of 7.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102528 ave 102528 max 102528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102528 Ave neighs/atom = 474.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3428955 -8.4771866 -5.3122431) to (7.3428955 8.4771866 5.3122431) with tilt (0.0015131142 0.00049157194 -0.00015279108) triclinic box = (-7.3428955 -8.479315 -5.3122431) to (7.3428955 8.479315 5.3122431) with tilt (0.0015131142 0.00049157194 -0.00015279108) triclinic box = (-7.3428955 -8.479315 -5.3135768) to (7.3428955 8.479315 5.3135768) with tilt (0.0015131142 0.00049157194 -0.00015279108) triclinic box = (-7.3428955 -8.479315 -5.3135768) to (7.3428955 8.479315 5.3135768) with tilt (0.0015134941 0.00049157194 -0.00015279108) triclinic box = (-7.3428955 -8.479315 -5.3135768) to (7.3428955 8.479315 5.3135768) with tilt (0.0015134941 0.00049169536 -0.00015279108) triclinic box = (-7.3428955 -8.479315 -5.3135768) to (7.3428955 8.479315 5.3135768) with tilt (0.0015134941 0.00049169536 -0.00015282944) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188998 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022002043 estimated relative force accuracy = 6.6258498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.078491955 -3.8312766 14055.013 14010.34 12206.449 -35.031247 -20.149542 2.3566157 -88.351339 13871.22 13827.131 12046.829 -34.573153 -19.886052 2.3257989 Loop time of 7.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101736 ave 101736 max 101736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101736 Ave neighs/atom = 471 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3447386 -8.479315 -5.3135768) to (7.3447386 8.479315 5.3135768) with tilt (0.0015134941 0.00049169536 -0.00015282944) triclinic box = (-7.3447386 -8.4814433 -5.3135768) to (7.3447386 8.4814433 5.3135768) with tilt (0.0015134941 0.00049169536 -0.00015282944) triclinic box = (-7.3447386 -8.4814433 -5.3149105) to (7.3447386 8.4814433 5.3149105) with tilt (0.0015134941 0.00049169536 -0.00015282944) triclinic box = (-7.3447386 -8.4814433 -5.3149105) to (7.3447386 8.4814433 5.3149105) with tilt (0.001513874 0.00049169536 -0.00015282944) triclinic box = (-7.3447386 -8.4814433 -5.3149105) to (7.3447386 8.4814433 5.3149105) with tilt (0.001513874 0.00049181878 -0.00015282944) triclinic box = (-7.3447386 -8.4814433 -5.3149105) to (7.3447386 8.4814433 5.3149105) with tilt (0.001513874 0.00049181878 -0.0001528678) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2918775 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022017133 estimated relative force accuracy = 6.6303941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.073598567 -3.8313527 13199.85 13155.188 11341.837 -35.023928 -20.171242 2.3636218 -88.353093 13027.239 12983.161 11193.522 -34.56593 -19.907468 2.3327134 Loop time of 6.51e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3465817 -8.4814433 -5.3149105) to (7.3465817 8.4814433 5.3149105) with tilt (0.001513874 0.00049181878 -0.0001528678) triclinic box = (-7.3465817 -8.4835716 -5.3149105) to (7.3465817 8.4835716 5.3149105) with tilt (0.001513874 0.00049181878 -0.0001528678) triclinic box = (-7.3465817 -8.4835716 -5.3162443) to (7.3465817 8.4835716 5.3162443) with tilt (0.001513874 0.00049181878 -0.0001528678) triclinic box = (-7.3465817 -8.4835716 -5.3162443) to (7.3465817 8.4835716 5.3162443) with tilt (0.0015142539 0.00049181878 -0.0001528678) triclinic box = (-7.3465817 -8.4835716 -5.3162443) to (7.3465817 8.4835716 5.3162443) with tilt (0.0015142539 0.00049194219 -0.0001528678) triclinic box = (-7.3465817 -8.4835716 -5.3162443) to (7.3465817 8.4835716 5.3162443) with tilt (0.0015142539 0.00049194219 -0.00015290617) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186502 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022032231 estimated relative force accuracy = 6.634941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.068703613 -3.8314182 12346.832 12302.71 10479.232 -34.948404 -19.852782 2.3213892 -88.354604 12185.376 12141.831 10342.198 -34.491393 -19.593173 2.291033 Loop time of 6.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3484248 -8.4835716 -5.3162443) to (7.3484248 8.4835716 5.3162443) with tilt (0.0015142539 0.00049194219 -0.00015290617) triclinic box = (-7.3484248 -8.4857 -5.3162443) to (7.3484248 8.4857 5.3162443) with tilt (0.0015142539 0.00049194219 -0.00015290617) triclinic box = (-7.3484248 -8.4857 -5.317578) to (7.3484248 8.4857 5.317578) with tilt (0.0015142539 0.00049194219 -0.00015290617) triclinic box = (-7.3484248 -8.4857 -5.317578) to (7.3484248 8.4857 5.317578) with tilt (0.0015146338 0.00049194219 -0.00015290617) triclinic box = (-7.3484248 -8.4857 -5.317578) to (7.3484248 8.4857 5.317578) with tilt (0.0015146338 0.00049206561 -0.00015290617) triclinic box = (-7.3484248 -8.4857 -5.317578) to (7.3484248 8.4857 5.317578) with tilt (0.0015146338 0.00049206561 -0.00015294453) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185254 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022047339 estimated relative force accuracy = 6.6394906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.063809364 -3.8314825 11493.995 11449.326 9616.8283 -35.018905 -20.175513 2.3630761 -88.356086 11343.691 11299.606 9491.0716 -34.560972 -19.911683 2.3321748 Loop time of 7.31e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3502679 -8.4857 -5.317578) to (7.3502679 8.4857 5.317578) with tilt (0.0015146338 0.00049206561 -0.00015294453) triclinic box = (-7.3502679 -8.4878283 -5.317578) to (7.3502679 8.4878283 5.317578) with tilt (0.0015146338 0.00049206561 -0.00015294453) triclinic box = (-7.3502679 -8.4878283 -5.3189117) to (7.3502679 8.4878283 5.3189117) with tilt (0.0015146338 0.00049206561 -0.00015294453) triclinic box = (-7.3502679 -8.4878283 -5.3189117) to (7.3502679 8.4878283 5.3189117) with tilt (0.0015150137 0.00049206561 -0.00015294453) triclinic box = (-7.3502679 -8.4878283 -5.3189117) to (7.3502679 8.4878283 5.3189117) with tilt (0.0015150137 0.00049218903 -0.00015294453) triclinic box = (-7.3502679 -8.4878283 -5.3189117) to (7.3502679 8.4878283 5.3189117) with tilt (0.0015150137 0.00049218903 -0.00015298289) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184006 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022062455 estimated relative force accuracy = 6.6440429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.058914733 -3.8315427 10641.646 10596.961 8755.1377 -35.034783 -20.206167 2.3773526 -88.357475 10502.488 10458.387 8640.6491 -34.576642 -19.941937 2.3462646 Loop time of 7.02e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.352111 -8.4878283 -5.3189117) to (7.352111 8.4878283 5.3189117) with tilt (0.0015150137 0.00049218903 -0.00015298289) triclinic box = (-7.352111 -8.4899567 -5.3189117) to (7.352111 8.4899567 5.3189117) with tilt (0.0015150137 0.00049218903 -0.00015298289) triclinic box = (-7.352111 -8.4899567 -5.3202455) to (7.352111 8.4899567 5.3202455) with tilt (0.0015150137 0.00049218903 -0.00015298289) triclinic box = (-7.352111 -8.4899567 -5.3202455) to (7.352111 8.4899567 5.3202455) with tilt (0.0015153936 0.00049218903 -0.00015298289) triclinic box = (-7.352111 -8.4899567 -5.3202455) to (7.352111 8.4899567 5.3202455) with tilt (0.0015153936 0.00049231245 -0.00015298289) triclinic box = (-7.352111 -8.4899567 -5.3202455) to (7.352111 8.4899567 5.3202455) with tilt (0.0015153936 0.00049231245 -0.00015302125) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182758 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002207758 estimated relative force accuracy = 6.6485978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.054018107 -3.8315918 9790.8276 9746.139 7898.4489 -35.032743 -20.199278 2.3735938 -88.358607 9662.7956 9618.6913 7795.163 -34.574629 -19.935137 2.3425549 Loop time of 5.92e-07 on 1 procs for 0 steps with 216 atoms 168.9% 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 | | 5.92e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3539541 -8.4899567 -5.3202455) to (7.3539541 8.4899567 5.3202455) with tilt (0.0015153936 0.00049231245 -0.00015302125) triclinic box = (-7.3539541 -8.492085 -5.3202455) to (7.3539541 8.492085 5.3202455) with tilt (0.0015153936 0.00049231245 -0.00015302125) triclinic box = (-7.3539541 -8.492085 -5.3215792) to (7.3539541 8.492085 5.3215792) with tilt (0.0015153936 0.00049231245 -0.00015302125) triclinic box = (-7.3539541 -8.492085 -5.3215792) to (7.3539541 8.492085 5.3215792) with tilt (0.0015157735 0.00049231245 -0.00015302125) triclinic box = (-7.3539541 -8.492085 -5.3215792) to (7.3539541 8.492085 5.3215792) with tilt (0.0015157735 0.00049243586 -0.00015302125) triclinic box = (-7.3539541 -8.492085 -5.3215792) to (7.3539541 8.492085 5.3215792) with tilt (0.0015157735 0.00049243586 -0.00015305961) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181511 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022092714 estimated relative force accuracy = 6.6531553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.04912286 -3.8316416 8940.2319 8895.532 7038.5605 -35.035064 -20.203442 2.3712944 -88.359756 8823.3229 8779.2075 6946.5192 -34.57692 -19.939247 2.3402856 Loop time of 6.01e-07 on 1 procs for 0 steps with 216 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99648 ave 99648 max 99648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99648 Ave neighs/atom = 461.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3557972 -8.492085 -5.3215792) to (7.3557972 8.492085 5.3215792) with tilt (0.0015157735 0.00049243586 -0.00015305961) triclinic box = (-7.3557972 -8.4942133 -5.3215792) to (7.3557972 8.4942133 5.3215792) with tilt (0.0015157735 0.00049243586 -0.00015305961) triclinic box = (-7.3557972 -8.4942133 -5.3229129) to (7.3557972 8.4942133 5.3229129) with tilt (0.0015157735 0.00049243586 -0.00015305961) triclinic box = (-7.3557972 -8.4942133 -5.3229129) to (7.3557972 8.4942133 5.3229129) with tilt (0.0015161534 0.00049243586 -0.00015305961) triclinic box = (-7.3557972 -8.4942133 -5.3229129) to (7.3557972 8.4942133 5.3229129) with tilt (0.0015161534 0.00049255928 -0.00015305961) triclinic box = (-7.3557972 -8.4942133 -5.3229129) to (7.3557972 8.4942133 5.3229129) with tilt (0.0015161534 0.00049255928 -0.00015309797) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180263 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022107857 estimated relative force accuracy = 6.6577155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.044227253 -3.8316873 8090.4914 8045.783 6179.6657 -35.040205 -20.217717 2.3782897 -88.360809 7984.6942 7940.5704 6098.8559 -34.581993 -19.953336 2.3471895 Loop time of 6.91e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99600 ave 99600 max 99600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99600 Ave neighs/atom = 461.11111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3576403 -8.4942133 -5.3229129) to (7.3576403 8.4942133 5.3229129) with tilt (0.0015161534 0.00049255928 -0.00015309797) triclinic box = (-7.3576403 -8.4963417 -5.3229129) to (7.3576403 8.4963417 5.3229129) with tilt (0.0015161534 0.00049255928 -0.00015309797) triclinic box = (-7.3576403 -8.4963417 -5.3242466) to (7.3576403 8.4963417 5.3242466) with tilt (0.0015161534 0.00049255928 -0.00015309797) triclinic box = (-7.3576403 -8.4963417 -5.3242466) to (7.3576403 8.4963417 5.3242466) with tilt (0.0015165333 0.00049255928 -0.00015309797) triclinic box = (-7.3576403 -8.4963417 -5.3242466) to (7.3576403 8.4963417 5.3242466) with tilt (0.0015165333 0.0004926827 -0.00015309797) triclinic box = (-7.3576403 -8.4963417 -5.3242466) to (7.3576403 8.4963417 5.3242466) with tilt (0.0015165333 0.0004926827 -0.00015313633) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179016 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022123009 estimated relative force accuracy = 6.6622783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.03933274 -3.8317267 7242.0685 7197.3583 5321.6717 -35.040852 -20.228416 2.3813428 -88.361718 7147.3659 7103.2404 5252.0817 -34.582632 -19.963894 2.3502026 Loop time of 6.91e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99264 ave 99264 max 99264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99264 Ave neighs/atom = 459.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3594834 -8.4963417 -5.3242466) to (7.3594834 8.4963417 5.3242466) with tilt (0.0015165333 0.0004926827 -0.00015313633) triclinic box = (-7.3594834 -8.49847 -5.3242466) to (7.3594834 8.49847 5.3242466) with tilt (0.0015165333 0.0004926827 -0.00015313633) triclinic box = (-7.3594834 -8.49847 -5.3255804) to (7.3594834 8.49847 5.3255804) with tilt (0.0015165333 0.0004926827 -0.00015313633) triclinic box = (-7.3594834 -8.49847 -5.3255804) to (7.3594834 8.49847 5.3255804) with tilt (0.0015169132 0.0004926827 -0.00015313633) triclinic box = (-7.3594834 -8.49847 -5.3255804) to (7.3594834 8.49847 5.3255804) with tilt (0.0015169132 0.00049280612 -0.00015313633) triclinic box = (-7.3594834 -8.49847 -5.3255804) to (7.3594834 8.49847 5.3255804) with tilt (0.0015169132 0.00049280612 -0.00015317469) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29177769 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022138169 estimated relative force accuracy = 6.6668438e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.034436338 -3.8317619 6394.2274 6349.5066 4464.5905 -35.045192 -20.229932 2.3780042 -88.36253 6310.6118 6266.4758 4406.2083 -34.586915 -19.96539 2.3469077 Loop time of 7.31e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99168 ave 99168 max 99168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99168 Ave neighs/atom = 459.11111 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3613265 -8.49847 -5.3255804) to (7.3613265 8.49847 5.3255804) with tilt (0.0015169132 0.00049280612 -0.00015317469) triclinic box = (-7.3613265 -8.5005984 -5.3255804) to (7.3613265 8.5005984 5.3255804) with tilt (0.0015169132 0.00049280612 -0.00015317469) triclinic box = (-7.3613265 -8.5005984 -5.3269141) to (7.3613265 8.5005984 5.3269141) with tilt (0.0015169132 0.00049280612 -0.00015317469) triclinic box = (-7.3613265 -8.5005984 -5.3269141) to (7.3613265 8.5005984 5.3269141) with tilt (0.0015172931 0.00049280612 -0.00015317469) triclinic box = (-7.3613265 -8.5005984 -5.3269141) to (7.3613265 8.5005984 5.3269141) with tilt (0.0015172931 0.00049292953 -0.00015317469) triclinic box = (-7.3613265 -8.5005984 -5.3269141) to (7.3613265 8.5005984 5.3269141) with tilt (0.0015172931 0.00049292953 -0.00015321305) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176521 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022153338 estimated relative force accuracy = 6.671412e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.029539895 -3.8317925 5547.1802 5502.4464 3608.45 -35.054342 -20.246931 2.3870578 -88.363234 5474.6412 5430.4924 3561.2633 -34.595945 -19.982167 2.3558428 Loop time of 7.62e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98928 ave 98928 max 98928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98928 Ave neighs/atom = 458 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3631696 -8.5005984 -5.3269141) to (7.3631696 8.5005984 5.3269141) with tilt (0.0015172931 0.00049292953 -0.00015321305) triclinic box = (-7.3631696 -8.5027267 -5.3269141) to (7.3631696 8.5027267 5.3269141) with tilt (0.0015172931 0.00049292953 -0.00015321305) triclinic box = (-7.3631696 -8.5027267 -5.3282478) to (7.3631696 8.5027267 5.3282478) with tilt (0.0015172931 0.00049292953 -0.00015321305) triclinic box = (-7.3631696 -8.5027267 -5.3282478) to (7.3631696 8.5027267 5.3282478) with tilt (0.0015176729 0.00049292953 -0.00015321305) triclinic box = (-7.3631696 -8.5027267 -5.3282478) to (7.3631696 8.5027267 5.3282478) with tilt (0.0015176729 0.00049305295 -0.00015321305) triclinic box = (-7.3631696 -8.5027267 -5.3282478) to (7.3631696 8.5027267 5.3282478) with tilt (0.0015176729 0.00049305295 -0.00015325141) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175274 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022168516 estimated relative force accuracy = 6.6759828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.024642698 -3.8318189 4701.0244 4656.3033 2753.159 -35.044237 -20.248729 2.3865722 -88.363843 4639.5504 4595.414 2717.1567 -34.585973 -19.983942 2.3553636 Loop time of 7.31e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 457.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3650127 -8.5027267 -5.3282478) to (7.3650127 8.5027267 5.3282478) with tilt (0.0015176729 0.00049305295 -0.00015325141) triclinic box = (-7.3650127 -8.5048551 -5.3282478) to (7.3650127 8.5048551 5.3282478) with tilt (0.0015176729 0.00049305295 -0.00015325141) triclinic box = (-7.3650127 -8.5048551 -5.3295816) to (7.3650127 8.5048551 5.3295816) with tilt (0.0015176729 0.00049305295 -0.00015325141) triclinic box = (-7.3650127 -8.5048551 -5.3295816) to (7.3650127 8.5048551 5.3295816) with tilt (0.0015180528 0.00049305295 -0.00015325141) triclinic box = (-7.3650127 -8.5048551 -5.3295816) to (7.3650127 8.5048551 5.3295816) with tilt (0.0015180528 0.00049317637 -0.00015325141) triclinic box = (-7.3650127 -8.5048551 -5.3295816) to (7.3650127 8.5048551 5.3295816) with tilt (0.0015180528 0.00049317637 -0.00015328977) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174027 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022183703 estimated relative force accuracy = 6.6805562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.019745804 -3.8318299 3858.2767 3813.5737 1899.3491 -35.030424 -20.272737 2.3982285 -88.364097 3807.8231 3763.7046 1874.5118 -34.57234 -20.007636 2.3668676 Loop time of 8.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3668558 -8.5048551 -5.3295816) to (7.3668558 8.5048551 5.3295816) with tilt (0.0015180528 0.00049317637 -0.00015328977) triclinic box = (-7.3668558 -8.5069834 -5.3295816) to (7.3668558 8.5069834 5.3295816) with tilt (0.0015180528 0.00049317637 -0.00015328977) triclinic box = (-7.3668558 -8.5069834 -5.3309153) to (7.3668558 8.5069834 5.3309153) with tilt (0.0015180528 0.00049317637 -0.00015328977) triclinic box = (-7.3668558 -8.5069834 -5.3309153) to (7.3668558 8.5069834 5.3309153) with tilt (0.0015184327 0.00049317637 -0.00015328977) triclinic box = (-7.3668558 -8.5069834 -5.3309153) to (7.3668558 8.5069834 5.3309153) with tilt (0.0015184327 0.00049329979 -0.00015328977) triclinic box = (-7.3668558 -8.5069834 -5.3309153) to (7.3668558 8.5069834 5.3309153) with tilt (0.0015184327 0.00049329979 -0.00015332813) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917278 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022198898 estimated relative force accuracy = 6.6851323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.014848347 -3.831845 3014.0129 2969.273 1046.0907 -35.05016 -20.269958 2.3920126 -88.364445 2974.5995 2930.4446 1032.4113 -34.591819 -20.004893 2.3607329 Loop time of 6.01e-07 on 1 procs for 0 steps with 216 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98640 ave 98640 max 98640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98640 Ave neighs/atom = 456.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3686989 -8.5069834 -5.3309153) to (7.3686989 8.5069834 5.3309153) with tilt (0.0015184327 0.00049329979 -0.00015332813) triclinic box = (-7.3686989 -8.5091117 -5.3309153) to (7.3686989 8.5091117 5.3309153) with tilt (0.0015184327 0.00049329979 -0.00015332813) triclinic box = (-7.3686989 -8.5091117 -5.332249) to (7.3686989 8.5091117 5.332249) with tilt (0.0015184327 0.00049329979 -0.00015332813) triclinic box = (-7.3686989 -8.5091117 -5.332249) to (7.3686989 8.5091117 5.332249) with tilt (0.0015188126 0.00049329979 -0.00015332813) triclinic box = (-7.3686989 -8.5091117 -5.332249) to (7.3686989 8.5091117 5.332249) with tilt (0.0015188126 0.0004934232 -0.00015332813) triclinic box = (-7.3686989 -8.5091117 -5.332249) to (7.3686989 8.5091117 5.332249) with tilt (0.0015188126 0.0004934232 -0.0001533665) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171534 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022214103 estimated relative force accuracy = 6.6897111e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.0099499215 -3.8318567 2170.5635 2125.823 193.3827 -35.048194 -20.275931 2.3924985 -88.364716 2142.1796 2098.0242 190.85389 -34.589878 -20.010788 2.3612125 Loop time of 6.32e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.370542 -8.5091117 -5.332249) to (7.370542 8.5091117 5.332249) with tilt (0.0015188126 0.0004934232 -0.0001533665) triclinic box = (-7.370542 -8.5112401 -5.332249) to (7.370542 8.5112401 5.332249) with tilt (0.0015188126 0.0004934232 -0.0001533665) triclinic box = (-7.370542 -8.5112401 -5.3335827) to (7.370542 8.5112401 5.3335827) with tilt (0.0015188126 0.0004934232 -0.0001533665) triclinic box = (-7.370542 -8.5112401 -5.3335827) to (7.370542 8.5112401 5.3335827) with tilt (0.0015191925 0.0004934232 -0.0001533665) triclinic box = (-7.370542 -8.5112401 -5.3335827) to (7.370542 8.5112401 5.3335827) with tilt (0.0015191925 0.00049354662 -0.0001533665) triclinic box = (-7.370542 -8.5112401 -5.3335827) to (7.370542 8.5112401 5.3335827) with tilt (0.0015191925 0.00049354662 -0.00015340486) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170287 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022229316 estimated relative force accuracy = 6.6942925e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.0050514362 -3.8318629 1328.0087 1283.2402 -658.12036 -35.071508 -20.27913 2.3978739 -88.364859 1310.6427 1266.4596 -649.51429 -34.612887 -20.013945 2.3665176 Loop time of 8.22e-07 on 1 procs for 0 steps with 216 atoms 243.3% 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 | | 8.22e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3723851 -8.5112401 -5.3335827) to (7.3723851 8.5112401 5.3335827) with tilt (0.0015191925 0.00049354662 -0.00015340486) triclinic box = (-7.3723851 -8.5133684 -5.3335827) to (7.3723851 8.5133684 5.3335827) with tilt (0.0015191925 0.00049354662 -0.00015340486) triclinic box = (-7.3723851 -8.5133684 -5.3349165) to (7.3723851 8.5133684 5.3349165) with tilt (0.0015191925 0.00049354662 -0.00015340486) triclinic box = (-7.3723851 -8.5133684 -5.3349165) to (7.3723851 8.5133684 5.3349165) with tilt (0.0015195724 0.00049354662 -0.00015340486) triclinic box = (-7.3723851 -8.5133684 -5.3349165) to (7.3723851 8.5133684 5.3349165) with tilt (0.0015195724 0.00049367004 -0.00015340486) triclinic box = (-7.3723851 -8.5133684 -5.3349165) to (7.3723851 8.5133684 5.3349165) with tilt (0.0015195724 0.00049367004 -0.00015344322) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2916904 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022244538 estimated relative force accuracy = 6.6988765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.00090880862 -3.8318641 486.3478 441.59423 -1508.7388 -35.054979 -20.298535 2.4013793 -88.364885 479.98796 435.81962 -1489.0094 -34.596575 -20.033096 2.3699771 Loop time of 6.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3742282 -8.5133684 -5.3349165) to (7.3742282 8.5133684 5.3349165) with tilt (0.0015195724 0.00049367004 -0.00015344322) triclinic box = (-7.3742282 -8.5154968 -5.3349165) to (7.3742282 8.5154968 5.3349165) with tilt (0.0015195724 0.00049367004 -0.00015344322) triclinic box = (-7.3742282 -8.5154968 -5.3362502) to (7.3742282 8.5154968 5.3362502) with tilt (0.0015195724 0.00049367004 -0.00015344322) triclinic box = (-7.3742282 -8.5154968 -5.3362502) to (7.3742282 8.5154968 5.3362502) with tilt (0.0015199523 0.00049367004 -0.00015344322) triclinic box = (-7.3742282 -8.5154968 -5.3362502) to (7.3742282 8.5154968 5.3362502) with tilt (0.0015199523 0.00049379346 -0.00015344322) triclinic box = (-7.3742282 -8.5154968 -5.3362502) to (7.3742282 8.5154968 5.3362502) with tilt (0.0015199523 0.00049379346 -0.00015348158) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29167794 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022259769 estimated relative force accuracy = 6.7034633e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.0047755765 -3.8318604 -354.34792 -399.11094 -2358.5969 -35.057904 -20.305937 2.4032763 -88.3648 -349.71421 -393.89187 -2327.7542 -34.599461 -20.040401 2.3718493 Loop time of 6.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3760712 -8.5154968 -5.3362502) to (7.3760712 8.5154968 5.3362502) with tilt (0.0015199523 0.00049379346 -0.00015348158) triclinic box = (-7.3760712 -8.5176251 -5.3362502) to (7.3760712 8.5176251 5.3362502) with tilt (0.0015199523 0.00049379346 -0.00015348158) triclinic box = (-7.3760712 -8.5176251 -5.3375839) to (7.3760712 8.5176251 5.3375839) with tilt (0.0015199523 0.00049379346 -0.00015348158) triclinic box = (-7.3760712 -8.5176251 -5.3375839) to (7.3760712 8.5176251 5.3375839) with tilt (0.0015203322 0.00049379346 -0.00015348158) triclinic box = (-7.3760712 -8.5176251 -5.3375839) to (7.3760712 8.5176251 5.3375839) with tilt (0.0015203322 0.00049391688 -0.00015348158) triclinic box = (-7.3760712 -8.5176251 -5.3375839) to (7.3760712 8.5176251 5.3375839) with tilt (0.0015203322 0.00049391688 -0.00015351994) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166547 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022275008 estimated relative force accuracy = 6.7080526e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.0096748873 -3.8318522 -1194.3052 -1239.1058 -3207.4434 -35.092082 -20.315653 2.4088299 -88.364612 -1178.6876 -1222.9023 -3165.5005 -34.633192 -20.049991 2.3773303 Loop time of 6.31e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3779143 -8.5176251 -5.3375839) to (7.3779143 8.5176251 5.3375839) with tilt (0.0015203322 0.00049391688 -0.00015351994) triclinic box = (-7.3779143 -8.5197535 -5.3375839) to (7.3779143 8.5197535 5.3375839) with tilt (0.0015203322 0.00049391688 -0.00015351994) triclinic box = (-7.3779143 -8.5197535 -5.3389177) to (7.3779143 8.5197535 5.3389177) with tilt (0.0015203322 0.00049391688 -0.00015351994) triclinic box = (-7.3779143 -8.5197535 -5.3389177) to (7.3779143 8.5197535 5.3389177) with tilt (0.0015207121 0.00049391688 -0.00015351994) triclinic box = (-7.3779143 -8.5197535 -5.3389177) to (7.3779143 8.5197535 5.3389177) with tilt (0.0015207121 0.00049404029 -0.00015351994) triclinic box = (-7.3779143 -8.5197535 -5.3389177) to (7.3779143 8.5197535 5.3389177) with tilt (0.0015207121 0.00049404029 -0.0001535583) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29165301 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022290257 estimated relative force accuracy = 6.7126446e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.014574116 -3.8318388 -2033.2874 -2078.0481 -4055.3922 -35.054096 -20.313987 2.4038867 -88.364302 -2006.6987 -2050.874 -4002.3609 -34.595703 -20.048346 2.3724518 Loop time of 7.22e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3797574 -8.5197535 -5.3389177) to (7.3797574 8.5197535 5.3389177) with tilt (0.0015207121 0.00049404029 -0.0001535583) triclinic box = (-7.3797574 -8.5218818 -5.3389177) to (7.3797574 8.5218818 5.3389177) with tilt (0.0015207121 0.00049404029 -0.0001535583) triclinic box = (-7.3797574 -8.5218818 -5.3402514) to (7.3797574 8.5218818 5.3402514) with tilt (0.0015207121 0.00049404029 -0.0001535583) triclinic box = (-7.3797574 -8.5218818 -5.3402514) to (7.3797574 8.5218818 5.3402514) with tilt (0.001521092 0.00049404029 -0.0001535583) triclinic box = (-7.3797574 -8.5218818 -5.3402514) to (7.3797574 8.5218818 5.3402514) with tilt (0.001521092 0.00049416371 -0.0001535583) triclinic box = (-7.3797574 -8.5218818 -5.3402514) to (7.3797574 8.5218818 5.3402514) with tilt (0.001521092 0.00049416371 -0.00015359666) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164055 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022305514 estimated relative force accuracy = 6.7172393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.019474766 -3.8318157 -2869.1367 -2913.9357 -4902.3686 -35.079422 -20.333063 2.4123145 -88.363769 -2831.6178 -2875.8309 -4838.2617 -34.620698 -20.067173 2.3807693 Loop time of 6.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98352 ave 98352 max 98352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98352 Ave neighs/atom = 455.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3816005 -8.5218818 -5.3402514) to (7.3816005 8.5218818 5.3402514) with tilt (0.001521092 0.00049416371 -0.00015359666) triclinic box = (-7.3816005 -8.5240101 -5.3402514) to (7.3816005 8.5240101 5.3402514) with tilt (0.001521092 0.00049416371 -0.00015359666) triclinic box = (-7.3816005 -8.5240101 -5.3415851) to (7.3816005 8.5240101 5.3415851) with tilt (0.001521092 0.00049416371 -0.00015359666) triclinic box = (-7.3816005 -8.5240101 -5.3415851) to (7.3816005 8.5240101 5.3415851) with tilt (0.0015214719 0.00049416371 -0.00015359666) triclinic box = (-7.3816005 -8.5240101 -5.3415851) to (7.3816005 8.5240101 5.3415851) with tilt (0.0015214719 0.00049428713 -0.00015359666) triclinic box = (-7.3816005 -8.5240101 -5.3415851) to (7.3816005 8.5240101 5.3415851) with tilt (0.0015214719 0.00049428713 -0.00015363502) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29162808 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002232078 estimated relative force accuracy = 6.7218366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.024375471 -3.8317915 -3706.2069 -3751.002 -5748.4438 -35.074881 -20.335775 2.4148186 -88.363211 -3657.7418 -3701.9511 -5673.273 -34.616216 -20.069849 2.3832407 Loop time of 6.11e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98256 ave 98256 max 98256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98256 Ave neighs/atom = 454.88889 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3834436 -8.5240101 -5.3415851) to (7.3834436 8.5240101 5.3415851) with tilt (0.0015214719 0.00049428713 -0.00015363502) triclinic box = (-7.3834436 -8.5261385 -5.3415851) to (7.3834436 8.5261385 5.3415851) with tilt (0.0015214719 0.00049428713 -0.00015363502) triclinic box = (-7.3834436 -8.5261385 -5.3429188) to (7.3834436 8.5261385 5.3429188) with tilt (0.0015214719 0.00049428713 -0.00015363502) triclinic box = (-7.3834436 -8.5261385 -5.3429188) to (7.3834436 8.5261385 5.3429188) with tilt (0.0015218518 0.00049428713 -0.00015363502) triclinic box = (-7.3834436 -8.5261385 -5.3429188) to (7.3834436 8.5261385 5.3429188) with tilt (0.0015218518 0.00049441055 -0.00015363502) triclinic box = (-7.3834436 -8.5261385 -5.3429188) to (7.3834436 8.5261385 5.3429188) with tilt (0.0015218518 0.00049441055 -0.00015367338) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161562 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022336055 estimated relative force accuracy = 6.7264366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.029276505 -3.8317631 -4542.4733 -4587.2749 -6593.6661 -35.075762 -20.352178 2.4187855 -88.362557 -4483.0726 -4527.2883 -6507.4425 -34.617085 -20.086038 2.3871557 Loop time of 6.21e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 454.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3852867 -8.5261385 -5.3429188) to (7.3852867 8.5261385 5.3429188) with tilt (0.0015218518 0.00049441055 -0.00015367338) triclinic box = (-7.3852867 -8.5282668 -5.3429188) to (7.3852867 8.5282668 5.3429188) with tilt (0.0015218518 0.00049441055 -0.00015367338) triclinic box = (-7.3852867 -8.5282668 -5.3442526) to (7.3852867 8.5282668 5.3442526) with tilt (0.0015218518 0.00049441055 -0.00015367338) triclinic box = (-7.3852867 -8.5282668 -5.3442526) to (7.3852867 8.5282668 5.3442526) with tilt (0.0015222317 0.00049441055 -0.00015367338) triclinic box = (-7.3852867 -8.5282668 -5.3442526) to (7.3852867 8.5282668 5.3442526) with tilt (0.0015222317 0.00049453396 -0.00015367338) triclinic box = (-7.3852867 -8.5282668 -5.3442526) to (7.3852867 8.5282668 5.3442526) with tilt (0.0015222317 0.00049453396 -0.00015371174) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29160316 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022351338 estimated relative force accuracy = 6.7310392e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.034177737 -3.8317295 -5377.9069 -5422.7263 -7437.9413 -35.08848 -20.35248 2.418254 -88.361781 -5307.5815 -5351.8147 -7340.6773 -34.629637 -20.086336 2.3866311 Loop time of 6.72e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98064 ave 98064 max 98064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98064 Ave neighs/atom = 454 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3871298 -8.5282668 -5.3442526) to (7.3871298 8.5282668 5.3442526) with tilt (0.0015222317 0.00049453396 -0.00015371174) triclinic box = (-7.3871298 -8.5303952 -5.3442526) to (7.3871298 8.5303952 5.3442526) with tilt (0.0015222317 0.00049453396 -0.00015371174) triclinic box = (-7.3871298 -8.5303952 -5.3455863) to (7.3871298 8.5303952 5.3455863) with tilt (0.0015222317 0.00049453396 -0.00015371174) triclinic box = (-7.3871298 -8.5303952 -5.3455863) to (7.3871298 8.5303952 5.3455863) with tilt (0.0015226116 0.00049453396 -0.00015371174) triclinic box = (-7.3871298 -8.5303952 -5.3455863) to (7.3871298 8.5303952 5.3455863) with tilt (0.0015226116 0.00049465738 -0.00015371174) triclinic box = (-7.3871298 -8.5303952 -5.3455863) to (7.3871298 8.5303952 5.3455863) with tilt (0.0015226116 0.00049465738 -0.0001537501) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159071 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022366631 estimated relative force accuracy = 6.7356445e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.03907994 -3.8316926 -6212.6339 -6257.4507 -8281.4946 -35.086853 -20.372675 2.4239143 -88.360931 -6131.393 -6175.6237 -8173.1997 -34.628032 -20.106267 2.3922174 Loop time of 6.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97968 ave 97968 max 97968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97968 Ave neighs/atom = 453.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3889729 -8.5303952 -5.3455863) to (7.3889729 8.5303952 5.3455863) with tilt (0.0015226116 0.00049465738 -0.0001537501) triclinic box = (-7.3889729 -8.5325235 -5.3455863) to (7.3889729 8.5325235 5.3455863) with tilt (0.0015226116 0.00049465738 -0.0001537501) triclinic box = (-7.3889729 -8.5325235 -5.34692) to (7.3889729 8.5325235 5.34692) with tilt (0.0015226116 0.00049465738 -0.0001537501) triclinic box = (-7.3889729 -8.5325235 -5.34692) to (7.3889729 8.5325235 5.34692) with tilt (0.0015229915 0.00049465738 -0.0001537501) triclinic box = (-7.3889729 -8.5325235 -5.34692) to (7.3889729 8.5325235 5.34692) with tilt (0.0015229915 0.0004947808 -0.0001537501) triclinic box = (-7.3889729 -8.5325235 -5.34692) to (7.3889729 8.5325235 5.34692) with tilt (0.0015229915 0.0004947808 -0.00015378846) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29157825 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022381932 estimated relative force accuracy = 6.7402524e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.043982132 -3.8316493 -7046.3038 -7091.1172 -9124.1216 -35.080794 -20.371296 2.4270369 -88.359934 -6954.1612 -6998.3886 -9004.8079 -34.622052 -20.104906 2.3952992 Loop time of 6.41e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.390816 -8.5325235 -5.34692) to (7.390816 8.5325235 5.34692) with tilt (0.0015229915 0.0004947808 -0.00015378846) triclinic box = (-7.390816 -8.5346518 -5.34692) to (7.390816 8.5346518 5.34692) with tilt (0.0015229915 0.0004947808 -0.00015378846) triclinic box = (-7.390816 -8.5346518 -5.3482538) to (7.390816 8.5346518 5.3482538) with tilt (0.0015229915 0.0004947808 -0.00015378846) triclinic box = (-7.390816 -8.5346518 -5.3482538) to (7.390816 8.5346518 5.3482538) with tilt (0.0015233713 0.0004947808 -0.00015378846) triclinic box = (-7.390816 -8.5346518 -5.3482538) to (7.390816 8.5346518 5.3482538) with tilt (0.0015233713 0.00049490422 -0.00015378846) triclinic box = (-7.390816 -8.5346518 -5.3482538) to (7.390816 8.5346518 5.3482538) with tilt (0.0015233713 0.00049490422 -0.00015382683) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29156579 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022397242 estimated relative force accuracy = 6.744863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.048884601 -3.8316013 -7879.139 -7923.9828 -9965.7246 -35.100193 -20.376828 2.4250275 -88.358826 -7776.1056 -7820.363 -9835.4054 -34.641197 -20.110366 2.3933161 Loop time of 6.91e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97920 ave 97920 max 97920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97920 Ave neighs/atom = 453.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3926591 -8.5346518 -5.3482538) to (7.3926591 8.5346518 5.3482538) with tilt (0.0015233713 0.00049490422 -0.00015382683) triclinic box = (-7.3926591 -8.5367802 -5.3482538) to (7.3926591 8.5367802 5.3482538) with tilt (0.0015233713 0.00049490422 -0.00015382683) triclinic box = (-7.3926591 -8.5367802 -5.3495875) to (7.3926591 8.5367802 5.3495875) with tilt (0.0015233713 0.00049490422 -0.00015382683) triclinic box = (-7.3926591 -8.5367802 -5.3495875) to (7.3926591 8.5367802 5.3495875) with tilt (0.0015237512 0.00049490422 -0.00015382683) triclinic box = (-7.3926591 -8.5367802 -5.3495875) to (7.3926591 8.5367802 5.3495875) with tilt (0.0015237512 0.00049502763 -0.00015382683) triclinic box = (-7.3926591 -8.5367802 -5.3495875) to (7.3926591 8.5367802 5.3495875) with tilt (0.0015237512 0.00049502763 -0.00015386519) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29155334 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022412561 estimated relative force accuracy = 6.7494762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.053787762 -3.8315493 -8711.2032 -8756.0492 -10806.475 -35.103831 -20.39013 2.4286961 -88.357627 -8597.2891 -8641.5487 -10665.161 -34.644787 -20.123494 2.3969367 Loop time of 7.52e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97680 ave 97680 max 97680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97680 Ave neighs/atom = 452.22222 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3945022 -8.5367802 -5.3495875) to (7.3945022 8.5367802 5.3495875) with tilt (0.0015237512 0.00049502763 -0.00015386519) triclinic box = (-7.3945022 -8.5389085 -5.3495875) to (7.3945022 8.5389085 5.3495875) with tilt (0.0015237512 0.00049502763 -0.00015386519) triclinic box = (-7.3945022 -8.5389085 -5.3509212) to (7.3945022 8.5389085 5.3509212) with tilt (0.0015237512 0.00049502763 -0.00015386519) triclinic box = (-7.3945022 -8.5389085 -5.3509212) to (7.3945022 8.5389085 5.3509212) with tilt (0.0015241311 0.00049502763 -0.00015386519) triclinic box = (-7.3945022 -8.5389085 -5.3509212) to (7.3945022 8.5389085 5.3509212) with tilt (0.0015241311 0.00049515105 -0.00015386519) triclinic box = (-7.3945022 -8.5389085 -5.3509212) to (7.3945022 8.5389085 5.3509212) with tilt (0.0015241311 0.00049515105 -0.00015390355) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29154088 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022427889 estimated relative force accuracy = 6.7540921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.058691715 -3.8314903 -9542.1472 -9586.9797 -11646.066 -35.086337 -20.399767 2.4348596 -88.356265 -9417.3671 -9461.6133 -11493.774 -34.627522 -20.133005 2.4030196 Loop time of 6.92e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97632 ave 97632 max 97632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97632 Ave neighs/atom = 452 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3963453 -8.5389085 -5.3509212) to (7.3963453 8.5389085 5.3509212) with tilt (0.0015241311 0.00049515105 -0.00015390355) triclinic box = (-7.3963453 -8.5410369 -5.3509212) to (7.3963453 8.5410369 5.3509212) with tilt (0.0015241311 0.00049515105 -0.00015390355) triclinic box = (-7.3963453 -8.5410369 -5.352255) to (7.3963453 8.5410369 5.352255) with tilt (0.0015241311 0.00049515105 -0.00015390355) triclinic box = (-7.3963453 -8.5410369 -5.352255) to (7.3963453 8.5410369 5.352255) with tilt (0.001524511 0.00049515105 -0.00015390355) triclinic box = (-7.3963453 -8.5410369 -5.352255) to (7.3963453 8.5410369 5.352255) with tilt (0.001524511 0.00049527447 -0.00015390355) triclinic box = (-7.3963453 -8.5410369 -5.352255) to (7.3963453 8.5410369 5.352255) with tilt (0.001524511 0.00049527447 -0.00015394191) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29152843 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022443225 estimated relative force accuracy = 6.7587106e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.063594992 -3.8314268 -10372.254 -10416.967 -12485 -34.98326 -20.410964 2.437475 -88.354801 -10236.619 -10280.747 -12321.737 -34.525793 -20.144055 2.4056008 Loop time of 6.71e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97536 ave 97536 max 97536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97536 Ave neighs/atom = 451.55556 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.3981884 -8.5410369 -5.352255) to (7.3981884 8.5410369 5.352255) with tilt (0.001524511 0.00049527447 -0.00015394191) triclinic box = (-7.3981884 -8.5431652 -5.352255) to (7.3981884 8.5431652 5.352255) with tilt (0.001524511 0.00049527447 -0.00015394191) triclinic box = (-7.3981884 -8.5431652 -5.3535887) to (7.3981884 8.5431652 5.3535887) with tilt (0.001524511 0.00049527447 -0.00015394191) triclinic box = (-7.3981884 -8.5431652 -5.3535887) to (7.3981884 8.5431652 5.3535887) with tilt (0.0015248909 0.00049527447 -0.00015394191) triclinic box = (-7.3981884 -8.5431652 -5.3535887) to (7.3981884 8.5431652 5.3535887) with tilt (0.0015248909 0.00049539789 -0.00015394191) triclinic box = (-7.3981884 -8.5431652 -5.3535887) to (7.3981884 8.5431652 5.3535887) with tilt (0.0015248909 0.00049539789 -0.00015398027) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29151597 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022458571 estimated relative force accuracy = 6.7633318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.068498619 -3.8313543 -11199.171 -11244.039 -13323.073 -35.111861 -20.42602 2.4431094 -88.35313 -11052.723 -11097.004 -13148.85 -34.652712 -20.158914 2.4111615 Loop time of 6.01e-07 on 1 procs for 0 steps with 216 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.4000315 -8.5431652 -5.3535887) to (7.4000315 8.5431652 5.3535887) with tilt (0.0015248909 0.00049539789 -0.00015398027) triclinic box = (-7.4000315 -8.5452936 -5.3535887) to (7.4000315 8.5452936 5.3535887) with tilt (0.0015248909 0.00049539789 -0.00015398027) triclinic box = (-7.4000315 -8.5452936 -5.3549224) to (7.4000315 8.5452936 5.3549224) with tilt (0.0015248909 0.00049539789 -0.00015398027) triclinic box = (-7.4000315 -8.5452936 -5.3549224) to (7.4000315 8.5452936 5.3549224) with tilt (0.0015252708 0.00049539789 -0.00015398027) triclinic box = (-7.4000315 -8.5452936 -5.3549224) to (7.4000315 8.5452936 5.3549224) with tilt (0.0015252708 0.0004955213 -0.00015398027) triclinic box = (-7.4000315 -8.5452936 -5.3549224) to (7.4000315 8.5452936 5.3549224) with tilt (0.0015252708 0.0004955213 -0.00015401863) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29150352 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022473925 estimated relative force accuracy = 6.7679557e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.073403468 -3.8312804 -12027.441 -12072.312 -14159.961 -35.111328 -20.422742 2.4367593 -88.351425 -11870.162 -11914.446 -13974.795 -34.652186 -20.155679 2.4048944 Loop time of 6.72e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.4018746 -8.5452936 -5.3549224) to (7.4018746 8.5452936 5.3549224) with tilt (0.0015252708 0.0004955213 -0.00015401863) triclinic box = (-7.4018746 -8.5474219 -5.3549224) to (7.4018746 8.5474219 5.3549224) with tilt (0.0015252708 0.0004955213 -0.00015401863) triclinic box = (-7.4018746 -8.5474219 -5.3562561) to (7.4018746 8.5474219 5.3562561) with tilt (0.0015252708 0.0004955213 -0.00015401863) triclinic box = (-7.4018746 -8.5474219 -5.3562561) to (7.4018746 8.5474219 5.3562561) with tilt (0.0015256507 0.0004955213 -0.00015401863) triclinic box = (-7.4018746 -8.5474219 -5.3562561) to (7.4018746 8.5474219 5.3562561) with tilt (0.0015256507 0.00049564472 -0.00015401863) triclinic box = (-7.4018746 -8.5474219 -5.3562561) to (7.4018746 8.5474219 5.3562561) with tilt (0.0015256507 0.00049564472 -0.00015405699) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29149107 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022489288 estimated relative force accuracy = 6.7725822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.078308171 -3.8312031 -12855.007 -12899.884 -14996.369 -35.112098 -20.438343 2.4453965 -88.349642 -12686.906 -12731.196 -14800.266 -34.652947 -20.171077 2.4134187 Loop time of 6.91e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.4037177 -8.5474219 -5.3562561) to (7.4037177 8.5474219 5.3562561) with tilt (0.0015256507 0.00049564472 -0.00015405699) triclinic box = (-7.4037177 -8.5495502 -5.3562561) to (7.4037177 8.5495502 5.3562561) with tilt (0.0015256507 0.00049564472 -0.00015405699) triclinic box = (-7.4037177 -8.5495502 -5.3575899) to (7.4037177 8.5495502 5.3575899) with tilt (0.0015256507 0.00049564472 -0.00015405699) triclinic box = (-7.4037177 -8.5495502 -5.3575899) to (7.4037177 8.5495502 5.3575899) with tilt (0.0015260306 0.00049564472 -0.00015405699) triclinic box = (-7.4037177 -8.5495502 -5.3575899) to (7.4037177 8.5495502 5.3575899) with tilt (0.0015260306 0.00049576814 -0.00015405699) triclinic box = (-7.4037177 -8.5495502 -5.3575899) to (7.4037177 8.5495502 5.3575899) with tilt (0.0015260306 0.00049576814 -0.00015409535) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29147862 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022504659 estimated relative force accuracy = 6.7772114e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.08321336 -3.8311211 -13681.863 -13726.74 -15831.801 -35.114402 -20.445492 2.4510557 -88.347752 -13502.949 -13547.239 -15624.773 -34.65522 -20.178132 2.4190039 Loop time of 5.81e-07 on 1 procs for 0 steps with 216 atoms 172.1% 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 | | 5.81e-07 | | |100.00 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97488 ave 97488 max 97488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97488 Ave neighs/atom = 451.33333 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.4055608 -8.5495502 -5.3575899) to (7.4055608 8.5495502 5.3575899) with tilt (0.0015260306 0.00049576814 -0.00015409535) triclinic box = (-7.4055608 -8.5516786 -5.3575899) to (7.4055608 8.5516786 5.3575899) with tilt (0.0015260306 0.00049576814 -0.00015409535) triclinic box = (-7.4055608 -8.5516786 -5.3589236) to (7.4055608 8.5516786 5.3589236) with tilt (0.0015260306 0.00049576814 -0.00015409535) triclinic box = (-7.4055608 -8.5516786 -5.3589236) to (7.4055608 8.5516786 5.3589236) with tilt (0.0015264105 0.00049576814 -0.00015409535) triclinic box = (-7.4055608 -8.5516786 -5.3589236) to (7.4055608 8.5516786 5.3589236) with tilt (0.0015264105 0.00049589156 -0.00015409535) triclinic box = (-7.4055608 -8.5516786 -5.3589236) to (7.4055608 8.5516786 5.3589236) with tilt (0.0015264105 0.00049589156 -0.00015413371) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29146617 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0002252004 estimated relative force accuracy = 6.7818432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.088118637 -3.8310349 -14507.843 -14552.733 -16666.433 -35.119225 -20.457711 2.4529532 -88.345763 -14318.128 -14362.431 -16448.491 -34.65998 -20.190191 2.4208766 Loop time of 6.81e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.4074039 -8.5516786 -5.3589236) to (7.4074039 8.5516786 5.3589236) with tilt (0.0015264105 0.00049589156 -0.00015413371) triclinic box = (-7.4074039 -8.5538069 -5.3589236) to (7.4074039 8.5538069 5.3589236) with tilt (0.0015264105 0.00049589156 -0.00015413371) triclinic box = (-7.4074039 -8.5538069 -5.3602573) to (7.4074039 8.5538069 5.3602573) with tilt (0.0015264105 0.00049589156 -0.00015413371) triclinic box = (-7.4074039 -8.5538069 -5.3602573) to (7.4074039 8.5538069 5.3602573) with tilt (0.0015267904 0.00049589156 -0.00015413371) triclinic box = (-7.4074039 -8.5538069 -5.3602573) to (7.4074039 8.5538069 5.3602573) with tilt (0.0015267904 0.00049601497 -0.00015413371) triclinic box = (-7.4074039 -8.5538069 -5.3602573) to (7.4074039 8.5538069 5.3602573) with tilt (0.0015267904 0.00049601497 -0.00015417207) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29145373 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022535429 estimated relative force accuracy = 6.7864776e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.093024452 -3.8309429 -15332.874 -15377.758 -17500.117 -35.111689 -20.453508 2.4468126 -88.343642 -15132.37 -15176.667 -17271.272 -34.652543 -20.186043 2.4148163 Loop time of 7.12e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5765 ave 5765 max 5765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97344 ave 97344 max 97344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97344 Ave neighs/atom = 450.66667 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.409247 -8.5538069 -5.3602573) to (7.409247 8.5538069 5.3602573) with tilt (0.0015267904 0.00049601497 -0.00015417207) triclinic box = (-7.409247 -8.5559353 -5.3602573) to (7.409247 8.5559353 5.3602573) with tilt (0.0015267904 0.00049601497 -0.00015417207) triclinic box = (-7.409247 -8.5559353 -5.3615911) to (7.409247 8.5559353 5.3615911) with tilt (0.0015267904 0.00049601497 -0.00015417207) triclinic box = (-7.409247 -8.5559353 -5.3615911) to (7.409247 8.5559353 5.3615911) with tilt (0.0015271703 0.00049601497 -0.00015417207) triclinic box = (-7.409247 -8.5559353 -5.3615911) to (7.409247 8.5559353 5.3615911) with tilt (0.0015271703 0.00049613839 -0.00015417207) triclinic box = (-7.409247 -8.5559353 -5.3615911) to (7.409247 8.5559353 5.3615911) with tilt (0.0015271703 0.00049613839 -0.00015421043) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29144128 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022550828 estimated relative force accuracy = 6.7911148e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 14.78 | 14.78 | 14.78 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.097930599 -3.8308458 -16157.085 -16201.995 -18332.963 -35.131883 -20.491133 2.4660318 -88.341403 -15945.804 -15990.125 -18093.227 -34.672473 -20.223176 2.4337842 Loop time of 6.61e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5702 ave 5702 max 5702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97200 ave 97200 max 97200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97200 Ave neighs/atom = 450 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 191.0672810736364795 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.3723851 -8.5559353 -5.3615911) to (7.3723851 8.5559353 5.3615911) with tilt (0.0015271703 0.00049613839 -0.00015421043) triclinic box = (-7.3723851 -8.5133684 -5.3615911) to (7.3723851 8.5133684 5.3615911) with tilt (0.0015271703 0.00049613839 -0.00015421043) triclinic box = (-7.3723851 -8.5133684 -5.3349165) to (7.3723851 8.5133684 5.3349165) with tilt (0.0015271703 0.00049613839 -0.00015421043) triclinic box = (-7.3723851 -8.5133684 -5.3349165) to (7.3723851 8.5133684 5.3349165) with tilt (0.0015195724 0.00049613839 -0.00015421043) triclinic box = (-7.3723851 -8.5133684 -5.3349165) to (7.3723851 8.5133684 5.3349165) with tilt (0.0015195724 0.00049367004 -0.00015421043) triclinic box = (-7.3723851 -8.5133684 -5.3349165) to (7.3723851 8.5133684 5.3349165) with tilt (0.0015195724 0.00049367004 -0.00015344322) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2916904 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022244538 estimated relative force accuracy = 6.6988765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 19251 7680 Generated 1 of 1 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) = 15.91 | 15.91 | 15.91 Mbytes Step v_fmax_eVperA v_E_eV v_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 -3.8318641 486.3478 441.59423 -1508.7388 -35.054979 -20.298535 2.4013793 -88.364885 479.98796 435.81962 -1489.0094 -34.596575 -20.033096 2.3699771 409 0 -3.8318697 0.34489125 0.44661377 0.021614833 0.029477164 0.062765481 0.013777623 -88.365015 0.34038119 0.44077352 0.021332182 0.029091699 0.061944713 0.013597457 Loop time of 0.0816524 on 1 procs for 12 steps with 216 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 = -88.364885428462 -88.365015273812 -88.365015273812 Force two-norm initial, final = 63.457359 0.004415465 Force max component initial, final = 58.17122 0.0039939847 Final line search alpha, max atom move = 0.01245469 4.9743841e-05 Iterations, force evaluations = 12 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036637 | 0.036637 | 0.036637 | 0.0 | 44.87 Bond | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 1.79 Kspace | 0.015391 | 0.015391 | 0.015391 | 0.0 | 18.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036338 | 0.00036338 | 0.00036338 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8356e-05 | 1.8356e-05 | 1.8356e-05 | 0.0 | 0.02 Other | | 0.02778 | | | 34.02 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 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) = 0.29169528 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022237083 estimated relative force accuracy = 6.6966314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 409 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) = 14.87 | 14.87 | 14.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 409 0.015648111 -3.8318697 -0.041151272 0.023962272 -0.0062875527 0.0051652839 0.0749141 0.0056952033 -88.365015 -0.040613148 0.023648923 -0.0062053321 0.0050977389 0.073934468 0.0056207287 458 0.00074319726 -3.8318717 82.966167 60.557319 -434.99586 -17.915765 -11.879459 3.2518028 -88.365061 81.88124 59.765427 -429.30753 -17.681486 -11.724114 3.2092798 Loop time of 0.151226 on 1 procs for 49 steps with 216 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 = -88.3650152846064 -88.3650610689556 -88.365061321838 Force two-norm initial, final = 4.685501 0.21738991 Force max component initial, final = 0.36085401 0.017138536 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 49 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10314 | 0.10314 | 0.10314 | 0.0 | 68.20 Bond | 0.0036776 | 0.0036776 | 0.0036776 | 0.0 | 2.43 Kspace | 0.043025 | 0.043025 | 0.043025 | 0.0 | 28.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003519 | | | 0.23 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98496 ave 98496 max 98496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98496 Ave neighs/atom = 456 Ave special neighs/atom = 8 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (14.7496612874002, 0.0, 0.0) Angstrom Relaxed b = (0.00098776237791841, 17.032032999809, 0.0) Angstrom Relaxed c = (0.000349221970090293, -0.000148944419873638, 10.6612325032553) Angstrom Energy per atom = -3.83187170034247 eV/atom ====================================== 14.7496612874002 17.032032999809 10.6612325032553 0.00098776237791841 0.000349221970090293 -0.000148944419873638 -3.83187170034247 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169528 grid = 20 24 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00022237083 estimated relative force accuracy = 6.6966314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 20925 7680 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:04 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